<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build May 01 2024 18:10:19) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-04-08T13:27:14.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Au"
                        id="a1"
                        x3="3.00798082"
                        xFract="0.336419"
                        y3="1.74099457"
                        yFract="0.336419"
                        z3="1.46948831"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="5.69182047"
                        xFract="0.63658536"
                        y3="3.29437889"
                        yFract="0.63658536"
                        z3="6.59779762"
                        zFract="0.25060621"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="8.81974392"
                        xFract="0.986419"
                        y3="5.10479527"
                        yFract="0.986419"
                        z3="4.39148811"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="7.47856782"
                        xFract="0.836419"
                        y3="4.32853357"
                        yFract="0.836419"
                        z3="1.83473831"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="5.54846056"
                        xFract="0.78256668"
                        y3="1.52821849"
                        yFract="0.29530347"
                        z3="8.99092133"
                        zFract="0.35131243"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="4.21483987"
                        xFract="0.63840547"
                        y3="0.70444911"
                        yFract="0.13612338"
                        z3="6.35041599"
                        zFract="0.24793976"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="7.33327392"
                        xFract="0.986419"
                        y3="2.51725627"
                        yFract="0.486419"
                        z3="4.20886311"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a8"
                        x3="6.99598753"
                        xFract="0.78244619"
                        y3="4.04922006"
                        yFract="0.78244619"
                        z3="9.17172935"
                        zFract="0.35143188"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="5.99209782"
                        xFract="0.836419"
                        y3="1.74099457"
                        yFract="0.336419"
                        z3="1.65211331"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="2.71035734"
                        xFract="0.13612338"
                        y3="3.3037981"
                        yFract="0.63840547"
                        z3="6.35041599"
                        zFract="0.24793976"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="5.83562692"
                        xFract="0.486419"
                        y3="5.10479527"
                        yFract="0.986419"
                        z3="4.20886311"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="4.49445082"
                        xFract="0.336419"
                        y3="4.32853357"
                        yFract="0.836419"
                        z3="1.65211331"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="2.57275227"
                        xFract="0.28774211"
                        y3="1.48908786"
                        yFract="0.28774211"
                        z3="8.66209107"
                        zFract="0.34537359"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="1.21429485"
                        xFract="0.13580933"
                        y3="0.70282388"
                        yFract="0.13580933"
                        z3="6.16587789"
                        zFract="0.24790502"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="4.34915692"
                        xFract="0.486419"
                        y3="2.51725627"
                        yFract="0.486419"
                        z3="4.02623811"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="4.088964"
                        xFract="0.29530347"
                        y3="4.04984361"
                        yFract="0.78256668"
                        z3="8.99092133"
                        zFract="0.35131243"/>
                  <atom elementType="H"
                        id="a17"
                        x3="8.48555743"
                        xFract="0.94904287"
                        y3="4.91137088"
                        yFract="0.94904287"
                        z3="10.01404754"
                        zFract="0.38087887"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
               </bondArray>
               <formula concise="HAu16">
                  <atomArray count="1 16" elementType="H Au"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3151.464800000001</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Au"
                        id="a1"
                        x3="3.00798082"
                        xFract="0.336419"
                        y3="1.74099457"
                        yFract="0.336419"
                        z3="1.46948831"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="5.69182044"
                        xFract="0.63658536"
                        y3="3.29437888"
                        yFract="0.63658536"
                        z3="6.59779752"
                        zFract="0.25060621"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="8.81974392"
                        xFract="0.986419"
                        y3="5.10479527"
                        yFract="0.986419"
                        z3="4.39148811"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="7.47856782"
                        xFract="0.836419"
                        y3="4.32853357"
                        yFract="0.836419"
                        z3="1.83473831"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="5.54846057"
                        xFract="0.78256668"
                        y3="1.5282185"
                        yFract="0.29530347"
                        z3="8.99092128"
                        zFract="0.35131243"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="4.21483986"
                        xFract="0.63840547"
                        y3="0.70444909"
                        yFract="0.13612338"
                        z3="6.35041604"
                        zFract="0.24793976"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="7.33327392"
                        xFract="0.986419"
                        y3="2.51725627"
                        yFract="0.486419"
                        z3="4.20886311"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a8"
                        x3="6.99598751"
                        xFract="0.78244619"
                        y3="4.04922005"
                        yFract="0.78244619"
                        z3="9.17172942"
                        zFract="0.35143188"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="5.99209782"
                        xFract="0.836419"
                        y3="1.74099457"
                        yFract="0.336419"
                        z3="1.65211331"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="2.71035732"
                        xFract="0.13612338"
                        y3="3.3037981"
                        yFract="0.63840547"
                        z3="6.35041604"
                        zFract="0.24793976"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="5.83562692"
                        xFract="0.486419"
                        y3="5.10479527"
                        yFract="0.986419"
                        z3="4.20886311"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="4.49445082"
                        xFract="0.336419"
                        y3="4.32853357"
                        yFract="0.836419"
                        z3="1.65211331"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="2.57275225"
                        xFract="0.28774211"
                        y3="1.48908785"
                        yFract="0.28774211"
                        z3="8.66209117"
                        zFract="0.34537359"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="1.21429489"
                        xFract="0.13580933"
                        y3="0.7028239"
                        yFract="0.13580933"
                        z3="6.16587797"
                        zFract="0.24790502"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="4.34915692"
                        xFract="0.486419"
                        y3="2.51725627"
                        yFract="0.486419"
                        z3="4.02623811"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="4.08896401"
                        xFract="0.29530347"
                        y3="4.04984361"
                        yFract="0.78256668"
                        z3="8.99092128"
                        zFract="0.35131243"/>
                  <atom elementType="H"
                        id="a17"
                        x3="8.48555745"
                        xFract="0.94904287"
                        y3="4.91137089"
                        yFract="0.94904287"
                        z3="10.01404745"
                        zFract="0.38087887"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
               </bondArray>
               <formula concise="HAu16">
                  <atomArray count="1 16" elementType="H Au"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3151.464800000001</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">178.0620</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Au 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="2">Au H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">196.966 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">16 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1856">-14.1503 -13.6069 -12.5770 -11.9695 -11.8099 -11.7474 -11.7467 -11.6475 -11.6226 -11.6221 -11.5912 -11.3678 -11.3563 -11.3554 -11.3119 -11.3105 -11.1768 -11.1630 -11.1627 -10.7737 -10.6546 -10.6544 -10.2321 -10.1072 -10.1060 -10.0145 -9.9758 -9.9757 -9.9499 -9.8832 -9.8429 -9.8425 -9.7491 -9.7473 -9.7331 -9.7321 -9.6923 -9.6910 -9.6734 -9.5207 -9.5205 -9.3887 -9.2158 -9.2154 -9.1923 -9.1075 -9.1056 -9.0548 -8.9651 -8.8574 -8.8562 -8.6659 -8.6611 -8.5750 -8.5733 -8.4758 -8.4298 -8.4288 -8.3081 -8.2145 -8.2116 -8.1637 -8.1626 -7.9586 -7.8811 -7.8651 -7.8636 -7.8263 -7.8257 -7.8015 -7.7994 -7.7233 -7.6480 -7.6477 -7.6352 -7.6231 -7.6225 -7.5544 -7.5049 -7.5042 -7.4967 -7.4244 -7.4243 -7.4233 -6.5918 -5.7098 -5.4371 -5.4350 -5.2064 -4.7576 -4.7568 -4.6424 -4.4276 -4.4254 -4.2545 -4.2141 -4.2118 -3.8831 -3.7994 -3.1776 -2.9161 -2.9111 -2.5662 -2.5658 -2.5211 -2.4179 -1.7340 -1.6358 -1.6335 -1.5433 -0.6261 -0.3453 -0.3378 -0.0729 0.1179 1.1228 -14.0260 -13.4857 -12.4546 -11.8453 -11.7572 -11.6917 -11.6593 -11.5867 -11.5521 -11.5340 -11.5120 -11.3125 -11.2986 -11.2951 -11.2588 -11.2092 -11.1224 -11.0686 -11.0565 -10.7309 -10.6215 -10.6185 -10.2332 -10.1382 -10.1355 -10.0560 -9.9759 -9.9381 -9.9317 -9.9180 -9.8828 -9.7742 -9.7706 -9.7224 -9.6999 -9.6922 -9.6825 -9.6594 -9.6249 -9.5857 -9.4913 -9.4417 -9.3095 -9.2864 -9.2811 -9.2136 -9.2084 -9.0735 -9.0206 -8.8872 -8.8495 -8.7467 -8.7299 -8.6899 -8.5651 -8.5143 -8.4986 -8.4404 -8.4260 -8.3257 -8.2636 -8.2528 -8.2116 -8.0897 -8.0467 -7.9575 -7.9294 -7.9253 -7.9028 -7.8954 -7.8524 -7.8464 -7.8156 -7.7779 -7.7387 -7.7329 -7.6899 -7.6484 -7.6422 -7.5992 -7.5446 -7.5393 -7.5283 -7.2849 -6.8021 -6.4455 -5.9486 -5.6725 -5.5414 -5.3651 -5.1523 -5.0302 -4.4631 -4.1747 -3.7776 -3.6758 -3.5654 -3.5322 -3.1502 -2.9534 -2.7022 -2.5699 -2.3218 -2.2702 -2.2532 -1.9900 -1.6424 -1.5454 -1.5336 -0.9992 -0.1541 -0.0437 0.0112 0.0755 0.1276 0.2511 -13.6936 -13.1455 -12.1253 -11.7938 -11.5110 -11.4951 -11.4416 -11.4200 -11.3373 -11.3177 -11.3072 -11.1939 -11.1218 -11.1013 -11.0592 -10.9834 -10.9225 -10.8100 -10.7703 -10.6150 -10.5339 -10.5211 -10.3401 -10.2738 -10.2236 -10.1883 -10.0430 -10.0134 -9.9550 -9.8468 -9.8445 -9.8245 -9.7464 -9.7230 -9.6855 -9.6612 -9.6046 -9.5782 -9.5666 -9.5356 -9.5211 -9.4941 -9.4814 -9.4348 -9.4129 -9.3615 -9.3061 -9.2212 -9.1093 -9.0497 -8.9804 -8.9555 -8.8843 -8.8377 -8.7781 -8.7567 -8.6338 -8.6160 -8.5632 -8.5508 -8.5393 -8.5175 -8.4931 -8.4598 -8.3002 -8.2534 -8.2151 -8.2011 -8.1790 -8.1650 -8.1125 -8.1032 -8.0633 -7.9791 -7.9495 -7.9390 -7.8752 -7.8553 -7.7829 -7.7577 -7.7535 -7.6754 -7.6732 -7.5583 -7.5499 -6.6404 -6.3145 -5.9067 -5.8605 -5.5392 -5.3704 -4.7308 -4.4604 -4.2113 -4.1062 -3.4630 -3.2796 -2.7219 -2.4456 -2.3679 -2.3393 -2.0059 -1.8817 -1.7721 -1.5913 -1.3610 -1.2195 -0.8700 -0.6791 -0.6265 -0.2145 0.1031 0.2057 0.2202 0.3201 0.3523 -13.3381 -12.6510 -12.1144 -11.7304 -11.4677 -11.2022 -11.1805 -11.1537 -11.1252 -11.1141 -11.1087 -10.9754 -10.8731 -10.8260 -10.8106 -10.7759 -10.6463 -10.6445 -10.5535 -10.4736 -10.4367 -10.3719 -10.3353 -10.3314 -10.2864 -10.2450 -10.1955 -10.1286 -10.0179 -10.0100 -9.9699 -9.8859 -9.8163 -9.7816 -9.7681 -9.7132 -9.6945 -9.6524 -9.6294 -9.5724 -9.5076 -9.4694 -9.4534 -9.4418 -9.4080 -9.3830 -9.3267 -9.2485 -9.2190 -9.2153 -9.1771 -9.1266 -9.0852 -9.0400 -9.0141 -8.9884 -8.9857 -8.9543 -8.9077 -8.7538 -8.7331 -8.7000 -8.6841 -8.6249 -8.5617 -8.5541 -8.5354 -8.5231 -8.4956 -8.4639 -8.4495 -8.3610 -8.3481 -8.2899 -8.1992 -8.1221 -8.0222 -7.9692 -7.7724 -7.7628 -7.7562 -7.6996 -7.5574 -7.5458 -7.5058 -7.0631 -6.0835 -5.9156 -5.8133 -5.5267 -5.4240 -5.0693 -4.4375 -4.2806 -3.7697 -2.9422 -2.8428 -2.7222 -2.5617 -2.5392 -2.1942 -1.7138 -1.4132 -1.2170 -1.0485 -0.9036 -0.7601 -0.5286 -0.4364 -0.2804 -0.2088 -0.1644 -0.0572 0.2235 0.2551 0.3224 -14.0263 -13.4860 -12.4547 -11.8453 -11.7578 -11.6918 -11.6588 -11.5873 -11.5514 -11.5344 -11.5122 -11.3122 -11.2995 -11.2945 -11.2593 -11.2081 -11.1227 -11.0687 -11.0563 -10.7308 -10.6214 -10.6186 -10.2341 -10.1372 -10.1371 -10.0548 -9.9752 -9.9385 -9.9310 -9.9177 -9.8820 -9.7744 -9.7707 -9.7217 -9.7012 -9.6926 -9.6828 -9.6584 -9.6247 -9.5858 -9.4918 -9.4415 -9.3094 -9.2861 -9.2798 -9.2149 -9.2069 -9.0739 -9.0185 -8.8872 -8.8511 -8.7449 -8.7323 -8.6895 -8.5665 -8.5150 -8.4984 -8.4403 -8.4253 -8.3263 -8.2632 -8.2539 -8.2096 -8.0904 -8.0479 -7.9573 -7.9289 -7.9269 -7.9024 -7.8946 -7.8520 -7.8464 -7.8153 -7.7763 -7.7382 -7.7329 -7.6898 -7.6486 -7.6415 -7.5995 -7.5453 -7.5394 -7.5284 -7.2856 -6.8028 -6.4436 -5.9481 -5.6722 -5.5422 -5.3652 -5.1533 -5.0297 -4.4680 -4.1750 -3.7804 -3.6724 -3.5666 -3.5328 -3.1485 -2.9507 -2.7039 -2.5703 -2.3256 -2.2694 -2.2548 -1.9899 -1.6373 -1.5432 -1.5294 -1.0038 -0.1333 -0.0758 -0.0019 0.0498 0.1318 0.2907 -13.7964 -13.2543 -12.2254 -11.6703 -11.6655 -11.6097 -11.4725 -11.4534 -11.4353 -11.3814 -11.3583 -11.2224 -11.1961 -11.1516 -11.1499 -11.0263 -10.9739 -10.9594 -10.8244 -10.6481 -10.5607 -10.5542 -10.2901 -10.2617 -10.1823 -10.1274 -10.0507 -9.9945 -9.9151 -9.8543 -9.8528 -9.8311 -9.7411 -9.7006 -9.6961 -9.6604 -9.6362 -9.6140 -9.5744 -9.5495 -9.5004 -9.4605 -9.4470 -9.4219 -9.3864 -9.3197 -9.2711 -9.2121 -9.0954 -8.9826 -8.9487 -8.9159 -8.8376 -8.7722 -8.7253 -8.6455 -8.5786 -8.5367 -8.5107 -8.4948 -8.4719 -8.3900 -8.3567 -8.3183 -8.2927 -8.2469 -8.2034 -8.1664 -8.0675 -8.0547 -8.0388 -8.0056 -7.9281 -7.9163 -7.8890 -7.8752 -7.8133 -7.8083 -7.8031 -7.7563 -7.6424 -7.6245 -7.6049 -7.1888 -7.0138 -6.8653 -6.6585 -6.5678 -5.7568 -5.4213 -4.9714 -4.5197 -4.3351 -4.0183 -3.5850 -3.5581 -3.5280 -3.4156 -3.3670 -2.7685 -2.3173 -2.0837 -1.6876 -1.6014 -1.4413 -1.2923 -1.1806 -1.0818 -0.7314 -0.6155 -0.5426 -0.5001 -0.2266 0.0291 0.0983 0.1852 -13.4332 -12.8295 -11.8705 -11.7857 -11.4670 -11.3818 -11.2344 -11.2262 -11.1705 -11.1539 -11.1280 -11.0616 -10.9864 -10.9235 -10.8496 -10.8241 -10.7515 -10.6389 -10.6170 -10.5185 -10.4708 -10.4312 -10.4002 -10.3350 -10.3239 -10.1762 -10.1591 -10.1153 -10.0242 -9.9497 -9.9169 -9.8747 -9.8085 -9.7876 -9.7222 -9.7103 -9.6919 -9.6671 -9.6393 -9.6119 -9.5655 -9.5342 -9.4629 -9.4440 -9.3898 -9.3282 -9.2789 -9.2240 -9.1698 -9.1261 -9.0958 -9.0533 -9.0231 -8.9979 -8.9866 -8.9496 -8.9134 -8.8889 -8.8525 -8.7984 -8.6628 -8.6385 -8.6215 -8.5798 -8.5143 -8.5018 -8.4384 -8.3930 -8.3861 -8.3516 -8.2700 -8.2321 -8.1298 -8.0668 -8.0107 -7.9759 -7.8672 -7.8381 -7.8229 -7.8058 -7.7429 -7.7129 -7.6458 -7.6367 -7.5673 -6.9962 -6.7818 -6.5595 -6.0648 -5.6434 -4.7286 -4.5439 -4.1714 -3.9662 -3.7322 -3.1589 -3.0816 -2.9301 -2.7741 -2.3741 -2.1825 -1.6782 -1.6328 -1.4792 -1.3255 -1.0927 -1.0482 -0.9564 -0.9159 -0.3403 -0.1079 -0.0107 0.1198 0.2453 0.3905 0.5156 -13.2253 -12.3151 -12.2547 -11.5719 -11.4099 -11.3232 -11.1386 -11.0745 -11.0281 -11.0110 -10.9740 -10.8403 -10.8228 -10.7378 -10.7113 -10.6607 -10.6225 -10.5651 -10.5260 -10.4825 -10.4579 -10.3884 -10.3172 -10.2931 -10.2786 -10.2524 -10.2279 -10.2120 -10.1679 -10.0061 -9.9829 -9.9438 -9.9190 -9.8872 -9.8257 -9.7549 -9.7227 -9.6970 -9.6547 -9.6470 -9.6017 -9.5678 -9.5414 -9.5105 -9.4737 -9.4512 -9.4138 -9.3923 -9.3388 -9.2565 -9.2519 -9.2264 -9.0810 -9.0544 -9.0269 -8.9813 -8.9665 -8.9026 -8.8270 -8.7873 -8.7781 -8.7330 -8.6975 -8.6223 -8.6083 -8.5508 -8.5179 -8.4757 -8.4398 -8.4125 -8.3847 -8.3582 -8.2809 -8.2328 -8.1885 -8.1503 -8.0418 -7.9900 -7.8401 -7.8266 -7.8119 -7.7716 -7.6389 -7.6330 -7.2916 -7.1396 -6.9404 -6.7046 -5.7362 -5.4086 -5.3218 -4.7296 -4.1146 -3.8023 -3.2477 -3.1359 -2.9754 -2.5365 -2.4965 -2.1822 -2.1036 -1.9909 -1.6542 -1.4180 -1.1338 -1.0280 -0.9724 -0.8632 -0.7327 -0.5253 -0.4237 -0.2248 0.0254 0.3165 0.4588 0.8565 -13.4319 -12.8291 -11.8705 -11.7855 -11.4662 -11.3819 -11.2346 -11.2266 -11.1690 -11.1539 -11.1281 -11.0606 -10.9868 -10.9242 -10.8496 -10.8235 -10.7519 -10.6389 -10.6178 -10.5186 -10.4718 -10.4304 -10.4004 -10.3353 -10.3245 -10.1763 -10.1595 -10.1153 -10.0225 -9.9496 -9.9175 -9.8748 -9.8091 -9.7883 -9.7222 -9.7100 -9.6925 -9.6689 -9.6404 -9.6118 -9.5654 -9.5357 -9.4619 -9.4405 -9.3921 -9.3301 -9.2804 -9.2241 -9.1715 -9.1254 -9.0957 -9.0524 -9.0220 -8.9972 -8.9867 -8.9485 -8.9139 -8.8899 -8.8532 -8.7982 -8.6625 -8.6385 -8.6221 -8.5803 -8.5141 -8.4998 -8.4394 -8.3924 -8.3860 -8.3513 -8.2707 -8.2318 -8.1289 -8.0673 -8.0109 -7.9764 -7.8676 -7.8381 -7.8228 -7.8052 -7.7423 -7.7129 -7.6453 -7.6367 -7.5663 -6.9965 -6.7830 -6.5586 -6.0645 -5.6442 -4.7259 -4.5441 -4.1724 -3.9643 -3.7315 -3.1518 -3.0837 -2.9328 -2.7794 -2.3758 -2.1817 -1.6765 -1.6189 -1.4654 -1.3287 -1.1015 -1.0686 -0.9575 -0.8935 -0.3909 -0.1240 -0.0243 0.0807 0.3098 0.4988 0.6471 -13.7954 -13.2538 -12.2250 -11.6701 -11.6649 -11.6097 -11.4721 -11.4532 -11.4362 -11.3806 -11.3576 -11.2219 -11.1963 -11.1516 -11.1499 -11.0272 -10.9737 -10.9593 -10.8246 -10.6485 -10.5607 -10.5543 -10.2901 -10.2609 -10.1838 -10.1263 -10.0513 -9.9943 -9.9162 -9.8549 -9.8539 -9.8326 -9.7413 -9.6993 -9.6974 -9.6598 -9.6349 -9.6139 -9.5743 -9.5494 -9.5006 -9.4623 -9.4478 -9.4221 -9.3861 -9.3230 -9.2710 -9.2132 -9.0961 -8.9833 -8.9480 -8.9144 -8.8370 -8.7703 -8.7254 -8.6437 -8.5795 -8.5362 -8.5111 -8.4965 -8.4706 -8.3912 -8.3563 -8.3184 -8.2929 -8.2471 -8.2028 -8.1657 -8.0671 -8.0542 -8.0390 -8.0060 -7.9291 -7.9170 -7.8894 -7.8757 -7.8145 -7.8086 -7.8031 -7.7562 -7.6420 -7.6235 -7.6047 -7.1881 -7.0135 -6.8660 -6.6582 -6.5680 -5.7577 -5.4193 -4.9725 -4.5195 -4.3319 -4.0133 -3.5822 -3.5541 -3.5288 -3.4186 -3.3704 -2.7722 -2.3178 -2.0684 -1.6850 -1.6021 -1.4616 -1.2917 -1.1838 -1.0837 -0.7353 -0.5942 -0.5326 -0.5179 -0.2296 0.0192 0.0962 0.2517 -13.6952 -13.1463 -12.1261 -11.7942 -11.5111 -11.4956 -11.4419 -11.4198 -11.3388 -11.3183 -11.3074 -11.1926 -11.1217 -11.1006 -11.0592 -10.9841 -10.9213 -10.8096 -10.7708 -10.6146 -10.5341 -10.5209 -10.3386 -10.2750 -10.2251 -10.1861 -10.0421 -10.0116 -9.9535 -9.8460 -9.8420 -9.8248 -9.7470 -9.7225 -9.6864 -9.6606 -9.6056 -9.5795 -9.5682 -9.5356 -9.5199 -9.4938 -9.4809 -9.4349 -9.4127 -9.3582 -9.3052 -9.2209 -9.1089 -9.0499 -8.9798 -8.9575 -8.8832 -8.8374 -8.7790 -8.7580 -8.6337 -8.6165 -8.5620 -8.5520 -8.5394 -8.5166 -8.4936 -8.4605 -8.3007 -8.2525 -8.2145 -8.2011 -8.1790 -8.1651 -8.1122 -8.1035 -8.0629 -7.9800 -7.9498 -7.9379 -7.8751 -7.8559 -7.7816 -7.7567 -7.7530 -7.6735 -7.6723 -7.5596 -7.5504 -6.6414 -6.3137 -5.9069 -5.8611 -5.5411 -5.3715 -4.7326 -4.4618 -4.2108 -4.1096 -3.4721 -3.2670 -2.7218 -2.4468 -2.3694 -2.3388 -2.0153 -1.8961 -1.7713 -1.5915 -1.3269 -1.2505 -0.8473 -0.6276 -0.6148 -0.2262 0.0480 0.1583 0.2049 0.2173 0.3115 -13.4349 -12.8299 -11.8721 -11.7850 -11.4667 -11.3820 -11.2349 -11.2268 -11.1707 -11.1547 -11.1286 -11.0596 -10.9863 -10.9228 -10.8496 -10.8246 -10.7500 -10.6384 -10.6178 -10.5187 -10.4710 -10.4302 -10.4000 -10.3348 -10.3230 -10.1770 -10.1608 -10.1136 -10.0210 -9.9489 -9.9167 -9.8752 -9.8073 -9.7879 -9.7230 -9.7098 -9.6922 -9.6671 -9.6398 -9.6117 -9.5655 -9.5361 -9.4617 -9.4440 -9.3888 -9.3286 -9.2793 -9.2246 -9.1704 -9.1255 -9.0948 -9.0525 -9.0224 -8.9977 -8.9866 -8.9496 -8.9143 -8.8883 -8.8522 -8.7987 -8.6622 -8.6384 -8.6218 -8.5796 -8.5156 -8.5010 -8.4392 -8.3941 -8.3858 -8.3515 -8.2699 -8.2318 -8.1290 -8.0669 -8.0117 -7.9747 -7.8678 -7.8368 -7.8226 -7.8047 -7.7424 -7.7125 -7.6465 -7.6374 -7.5669 -6.9969 -6.7828 -6.5595 -6.0654 -5.6449 -4.7274 -4.5454 -4.1719 -3.9666 -3.7324 -3.1646 -3.0820 -2.9282 -2.7674 -2.3753 -2.1795 -1.7009 -1.6567 -1.4804 -1.3389 -1.0657 -1.0026 -0.9152 -0.8803 -0.3956 -0.2376 -0.0925 0.0210 0.3840 0.5370 0.6385 -13.1794 -12.3369 -11.8018 -11.7710 -11.4860 -11.2887 -11.1906 -10.9865 -10.9248 -10.8772 -10.8739 -10.8503 -10.7766 -10.7337 -10.7279 -10.6569 -10.5819 -10.5038 -10.4825 -10.4676 -10.4288 -10.4142 -10.3984 -10.3633 -10.3003 -10.2740 -10.2348 -10.2157 -10.1770 -10.0993 -10.0741 -10.0521 -9.9575 -9.9358 -9.8536 -9.7912 -9.7860 -9.7531 -9.7341 -9.6989 -9.6862 -9.6546 -9.5979 -9.5756 -9.4705 -9.4625 -9.4409 -9.3814 -9.2984 -9.2705 -9.2608 -9.2138 -9.0922 -9.0567 -9.0410 -9.0254 -8.9345 -8.9112 -8.8876 -8.8281 -8.7402 -8.6329 -8.6233 -8.6078 -8.5674 -8.4820 -8.4547 -8.4034 -8.3886 -8.3135 -8.2400 -8.2075 -8.1503 -8.1054 -8.0799 -8.0594 -8.0009 -7.8950 -7.8819 -7.8437 -7.7959 -7.7784 -7.7584 -7.7076 -7.6649 -7.6396 -7.2239 -6.7032 -6.5510 -5.4868 -4.8085 -4.6561 -3.4846 -3.3976 -3.2748 -2.8941 -2.6452 -2.5820 -2.4609 -2.3551 -2.1978 -1.9870 -1.8854 -1.8530 -1.4284 -1.2012 -1.0937 -0.9755 -0.7219 -0.5343 -0.4714 -0.3401 -0.1101 0.0694 0.3339 0.4880 -13.1774 -12.3368 -11.8009 -11.7715 -11.4863 -11.2888 -11.1905 -10.9849 -10.9258 -10.8779 -10.8723 -10.8501 -10.7773 -10.7348 -10.7284 -10.6582 -10.5800 -10.5023 -10.4827 -10.4681 -10.4295 -10.4140 -10.3984 -10.3653 -10.3000 -10.2742 -10.2349 -10.2162 -10.1767 -10.0995 -10.0751 -10.0497 -9.9575 -9.9363 -9.8541 -9.7925 -9.7838 -9.7541 -9.7347 -9.6988 -9.6862 -9.6557 -9.6012 -9.5750 -9.4705 -9.4637 -9.4411 -9.3767 -9.2995 -9.2719 -9.2640 -9.2138 -9.0893 -9.0567 -9.0414 -9.0270 -8.9346 -8.9095 -8.8865 -8.8285 -8.7407 -8.6337 -8.6255 -8.6071 -8.5675 -8.4818 -8.4538 -8.4042 -8.3888 -8.3129 -8.2389 -8.2076 -8.1493 -8.1059 -8.0797 -8.0598 -8.0015 -7.8966 -7.8808 -7.8441 -7.7954 -7.7773 -7.7571 -7.7085 -7.6649 -7.6395 -7.2228 -6.7051 -6.5497 -5.4864 -4.8086 -4.6548 -3.4879 -3.3969 -3.2745 -2.8941 -2.6324 -2.5781 -2.4607 -2.3535 -2.2116 -1.9994 -1.8833 -1.8577 -1.4300 -1.1911 -1.0641 -0.9038 -0.7217 -0.6087 -0.5265 -0.2847 -0.2352 0.2083 0.2629 0.4794 -13.3425 -12.6517 -12.1151 -11.7310 -11.4678 -11.2042 -11.1801 -11.1553 -11.1247 -11.1155 -11.1083 -10.9747 -10.8732 -10.8254 -10.8103 -10.7730 -10.6458 -10.6447 -10.5522 -10.4754 -10.4333 -10.3715 -10.3346 -10.3308 -10.2874 -10.2458 -10.1951 -10.1276 -10.0158 -10.0080 -9.9676 -9.8863 -9.8152 -9.7799 -9.7699 -9.7142 -9.6946 -9.6528 -9.6295 -9.5711 -9.5089 -9.4695 -9.4553 -9.4426 -9.4083 -9.3809 -9.3258 -9.2484 -9.2177 -9.2147 -9.1771 -9.1238 -9.0855 -9.0390 -9.0140 -8.9870 -8.9854 -8.9553 -8.9078 -8.7536 -8.7332 -8.7008 -8.6839 -8.6248 -8.5622 -8.5540 -8.5352 -8.5234 -8.4969 -8.4635 -8.4508 -8.3606 -8.3476 -8.2897 -8.1992 -8.1215 -8.0235 -7.9674 -7.7720 -7.7618 -7.7556 -7.6983 -7.5576 -7.5473 -7.5069 -7.0629 -6.0843 -5.9164 -5.8142 -5.5280 -5.4250 -5.0712 -4.4406 -4.2798 -3.7706 -2.9586 -2.8425 -2.7129 -2.5615 -2.5183 -2.2182 -1.6684 -1.4605 -1.2463 -1.0496 -0.8603 -0.7210 -0.6786 -0.4403 -0.2680 -0.2136 -0.1092 0.1141 0.2526 0.2742 0.3272 -13.2295 -12.3152 -12.2555 -11.5724 -11.4094 -11.3232 -11.1392 -11.0767 -11.0292 -11.0081 -10.9753 -10.8404 -10.8220 -10.7376 -10.7103 -10.6606 -10.6208 -10.5655 -10.5249 -10.4812 -10.4566 -10.3889 -10.3180 -10.2938 -10.2795 -10.2517 -10.2277 -10.2134 -10.1644 -10.0057 -9.9809 -9.9451 -9.9175 -9.8848 -9.8275 -9.7546 -9.7216 -9.6981 -9.6554 -9.6485 -9.6015 -9.5676 -9.5418 -9.5088 -9.4732 -9.4506 -9.4131 -9.3915 -9.3373 -9.2560 -9.2527 -9.2264 -9.0785 -9.0555 -9.0271 -8.9815 -8.9653 -8.9032 -8.8270 -8.7879 -8.7793 -8.7327 -8.6966 -8.6219 -8.6076 -8.5508 -8.5180 -8.4767 -8.4403 -8.4124 -8.3851 -8.3584 -8.2822 -8.2314 -8.1885 -8.1498 -8.0429 -7.9885 -7.8391 -7.8264 -7.8116 -7.7704 -7.6403 -7.6335 -7.2935 -7.1384 -6.9410 -6.7057 -5.7367 -5.4103 -5.3229 -4.7297 -4.1152 -3.8023 -3.2506 -3.1321 -2.9757 -2.5528 -2.5139 -2.1658 -2.1005 -1.9487 -1.6506 -1.4212 -1.1293 -1.0403 -1.0238 -0.9912 -0.7848 -0.3292 -0.3086 -0.2595 0.0268 0.3215 0.6150 0.7740</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1856">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.88337 0.00074 -0.00156 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.01772 0.76891 0.24620 -0.03535 -0.00313 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.02723 1.03504 0.23827 -0.03500 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00184 1.02521 1.02900 0.19588 -0.01211 -0.00051 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.01783 0.76783 0.24887 -0.03535 -0.00319 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.97911 -0.01436 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00270 0.65989 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.94384 -0.02308 -0.03122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00272 0.66327 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.98041 -0.01588 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.02719 1.03500 0.24504 -0.03489 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00267 0.66599 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.08456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.08347 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00181 1.02502 1.02934 0.20017 -0.01121 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.94496 -0.02207 -0.03141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">2</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1856">-14.1503 -13.6069 -12.5770 -11.9695 -11.8099 -11.7474 -11.7467 -11.6475 -11.6226 -11.6221 -11.5912 -11.3678 -11.3563 -11.3554 -11.3119 -11.3105 -11.1768 -11.1630 -11.1627 -10.7737 -10.6546 -10.6544 -10.2321 -10.1072 -10.1060 -10.0145 -9.9758 -9.9757 -9.9499 -9.8832 -9.8429 -9.8425 -9.7491 -9.7473 -9.7331 -9.7321 -9.6923 -9.6910 -9.6734 -9.5207 -9.5205 -9.3887 -9.2158 -9.2154 -9.1923 -9.1075 -9.1056 -9.0548 -8.9651 -8.8574 -8.8562 -8.6659 -8.6611 -8.5750 -8.5733 -8.4758 -8.4298 -8.4288 -8.3081 -8.2145 -8.2116 -8.1637 -8.1626 -7.9586 -7.8811 -7.8651 -7.8636 -7.8263 -7.8257 -7.8015 -7.7994 -7.7233 -7.6480 -7.6477 -7.6352 -7.6231 -7.6225 -7.5544 -7.5049 -7.5042 -7.4967 -7.4244 -7.4243 -7.4233 -6.5918 -5.7098 -5.4371 -5.4350 -5.2064 -4.7576 -4.7568 -4.6424 -4.4276 -4.4254 -4.2545 -4.2141 -4.2118 -3.8831 -3.7994 -3.1776 -2.9161 -2.9111 -2.5662 -2.5658 -2.5211 -2.4179 -1.7340 -1.6358 -1.6335 -1.5433 -0.6261 -0.3453 -0.3378 -0.0729 0.1179 1.1228 -14.0260 -13.4857 -12.4546 -11.8453 -11.7572 -11.6917 -11.6593 -11.5867 -11.5521 -11.5340 -11.5120 -11.3125 -11.2986 -11.2951 -11.2588 -11.2092 -11.1224 -11.0686 -11.0565 -10.7309 -10.6215 -10.6185 -10.2332 -10.1382 -10.1355 -10.0560 -9.9759 -9.9381 -9.9317 -9.9180 -9.8828 -9.7742 -9.7706 -9.7224 -9.6999 -9.6922 -9.6825 -9.6594 -9.6249 -9.5857 -9.4913 -9.4417 -9.3095 -9.2864 -9.2811 -9.2136 -9.2084 -9.0735 -9.0206 -8.8872 -8.8495 -8.7467 -8.7299 -8.6899 -8.5651 -8.5143 -8.4986 -8.4404 -8.4260 -8.3257 -8.2636 -8.2528 -8.2116 -8.0897 -8.0467 -7.9575 -7.9294 -7.9253 -7.9028 -7.8954 -7.8524 -7.8464 -7.8156 -7.7779 -7.7387 -7.7329 -7.6899 -7.6484 -7.6422 -7.5992 -7.5446 -7.5393 -7.5283 -7.2849 -6.8021 -6.4455 -5.9486 -5.6725 -5.5414 -5.3651 -5.1523 -5.0302 -4.4631 -4.1747 -3.7776 -3.6758 -3.5654 -3.5322 -3.1502 -2.9534 -2.7022 -2.5699 -2.3218 -2.2702 -2.2532 -1.9900 -1.6424 -1.5454 -1.5336 -0.9992 -0.1541 -0.0437 0.0112 0.0755 0.1276 0.2511 -13.6936 -13.1455 -12.1253 -11.7938 -11.5110 -11.4951 -11.4416 -11.4200 -11.3373 -11.3177 -11.3072 -11.1939 -11.1218 -11.1013 -11.0592 -10.9834 -10.9225 -10.8100 -10.7703 -10.6150 -10.5339 -10.5211 -10.3401 -10.2738 -10.2236 -10.1883 -10.0430 -10.0134 -9.9550 -9.8468 -9.8445 -9.8245 -9.7464 -9.7230 -9.6855 -9.6612 -9.6046 -9.5782 -9.5666 -9.5356 -9.5211 -9.4941 -9.4814 -9.4348 -9.4129 -9.3615 -9.3061 -9.2212 -9.1093 -9.0497 -8.9804 -8.9555 -8.8843 -8.8377 -8.7781 -8.7567 -8.6338 -8.6160 -8.5632 -8.5508 -8.5393 -8.5175 -8.4931 -8.4598 -8.3002 -8.2534 -8.2151 -8.2011 -8.1790 -8.1650 -8.1125 -8.1032 -8.0633 -7.9791 -7.9495 -7.9390 -7.8752 -7.8553 -7.7829 -7.7577 -7.7535 -7.6754 -7.6732 -7.5583 -7.5499 -6.6404 -6.3145 -5.9067 -5.8605 -5.5392 -5.3704 -4.7308 -4.4604 -4.2113 -4.1062 -3.4630 -3.2796 -2.7219 -2.4456 -2.3679 -2.3393 -2.0059 -1.8817 -1.7721 -1.5913 -1.3610 -1.2195 -0.8700 -0.6791 -0.6265 -0.2145 0.1031 0.2057 0.2202 0.3201 0.3523 -13.3381 -12.6510 -12.1144 -11.7304 -11.4677 -11.2022 -11.1805 -11.1537 -11.1252 -11.1141 -11.1087 -10.9754 -10.8731 -10.8260 -10.8106 -10.7759 -10.6463 -10.6445 -10.5535 -10.4736 -10.4367 -10.3719 -10.3353 -10.3314 -10.2864 -10.2450 -10.1955 -10.1286 -10.0179 -10.0100 -9.9699 -9.8859 -9.8163 -9.7816 -9.7681 -9.7132 -9.6945 -9.6524 -9.6294 -9.5724 -9.5076 -9.4694 -9.4534 -9.4418 -9.4080 -9.3830 -9.3267 -9.2485 -9.2190 -9.2153 -9.1771 -9.1266 -9.0852 -9.0400 -9.0141 -8.9884 -8.9857 -8.9543 -8.9077 -8.7538 -8.7331 -8.7000 -8.6841 -8.6249 -8.5617 -8.5541 -8.5354 -8.5231 -8.4956 -8.4639 -8.4495 -8.3610 -8.3481 -8.2899 -8.1992 -8.1221 -8.0222 -7.9692 -7.7724 -7.7628 -7.7562 -7.6996 -7.5574 -7.5458 -7.5058 -7.0631 -6.0835 -5.9156 -5.8133 -5.5267 -5.4240 -5.0693 -4.4375 -4.2806 -3.7697 -2.9422 -2.8428 -2.7222 -2.5617 -2.5392 -2.1942 -1.7138 -1.4132 -1.2170 -1.0485 -0.9036 -0.7601 -0.5286 -0.4364 -0.2804 -0.2088 -0.1644 -0.0572 0.2235 0.2551 0.3224 -14.0263 -13.4860 -12.4547 -11.8453 -11.7578 -11.6918 -11.6588 -11.5873 -11.5514 -11.5344 -11.5122 -11.3122 -11.2995 -11.2945 -11.2593 -11.2081 -11.1227 -11.0687 -11.0563 -10.7308 -10.6214 -10.6186 -10.2341 -10.1372 -10.1371 -10.0548 -9.9752 -9.9385 -9.9310 -9.9177 -9.8820 -9.7744 -9.7707 -9.7217 -9.7012 -9.6926 -9.6828 -9.6584 -9.6247 -9.5858 -9.4918 -9.4415 -9.3094 -9.2861 -9.2798 -9.2149 -9.2069 -9.0739 -9.0185 -8.8872 -8.8511 -8.7449 -8.7323 -8.6895 -8.5665 -8.5150 -8.4984 -8.4403 -8.4253 -8.3263 -8.2632 -8.2539 -8.2096 -8.0904 -8.0479 -7.9573 -7.9289 -7.9269 -7.9024 -7.8946 -7.8520 -7.8464 -7.8153 -7.7763 -7.7382 -7.7329 -7.6898 -7.6486 -7.6415 -7.5995 -7.5453 -7.5394 -7.5284 -7.2856 -6.8028 -6.4436 -5.9481 -5.6722 -5.5422 -5.3652 -5.1533 -5.0297 -4.4680 -4.1750 -3.7804 -3.6724 -3.5666 -3.5328 -3.1485 -2.9507 -2.7039 -2.5703 -2.3256 -2.2694 -2.2548 -1.9899 -1.6373 -1.5432 -1.5294 -1.0038 -0.1333 -0.0758 -0.0019 0.0498 0.1318 0.2907 -13.7964 -13.2543 -12.2254 -11.6703 -11.6655 -11.6097 -11.4725 -11.4534 -11.4353 -11.3814 -11.3583 -11.2224 -11.1961 -11.1516 -11.1499 -11.0263 -10.9739 -10.9594 -10.8244 -10.6481 -10.5607 -10.5542 -10.2901 -10.2617 -10.1823 -10.1274 -10.0507 -9.9945 -9.9151 -9.8543 -9.8528 -9.8311 -9.7411 -9.7006 -9.6961 -9.6604 -9.6362 -9.6140 -9.5744 -9.5495 -9.5004 -9.4605 -9.4470 -9.4219 -9.3864 -9.3197 -9.2711 -9.2121 -9.0954 -8.9826 -8.9487 -8.9159 -8.8376 -8.7722 -8.7253 -8.6455 -8.5786 -8.5367 -8.5107 -8.4948 -8.4719 -8.3900 -8.3567 -8.3183 -8.2927 -8.2469 -8.2034 -8.1664 -8.0675 -8.0547 -8.0388 -8.0056 -7.9281 -7.9163 -7.8890 -7.8752 -7.8133 -7.8083 -7.8031 -7.7563 -7.6424 -7.6245 -7.6049 -7.1888 -7.0138 -6.8653 -6.6585 -6.5678 -5.7568 -5.4213 -4.9714 -4.5197 -4.3351 -4.0183 -3.5850 -3.5581 -3.5280 -3.4156 -3.3670 -2.7685 -2.3173 -2.0837 -1.6876 -1.6014 -1.4413 -1.2923 -1.1806 -1.0818 -0.7314 -0.6155 -0.5426 -0.5001 -0.2266 0.0291 0.0983 0.1852 -13.4332 -12.8295 -11.8705 -11.7857 -11.4670 -11.3818 -11.2344 -11.2262 -11.1705 -11.1539 -11.1280 -11.0616 -10.9864 -10.9235 -10.8496 -10.8241 -10.7515 -10.6389 -10.6170 -10.5185 -10.4708 -10.4312 -10.4002 -10.3350 -10.3239 -10.1762 -10.1591 -10.1153 -10.0242 -9.9497 -9.9169 -9.8747 -9.8085 -9.7876 -9.7222 -9.7103 -9.6919 -9.6671 -9.6393 -9.6119 -9.5655 -9.5342 -9.4629 -9.4440 -9.3898 -9.3282 -9.2789 -9.2240 -9.1698 -9.1261 -9.0958 -9.0533 -9.0231 -8.9979 -8.9866 -8.9496 -8.9134 -8.8889 -8.8525 -8.7984 -8.6628 -8.6385 -8.6215 -8.5798 -8.5143 -8.5018 -8.4384 -8.3930 -8.3861 -8.3516 -8.2700 -8.2321 -8.1298 -8.0668 -8.0107 -7.9759 -7.8672 -7.8381 -7.8229 -7.8058 -7.7429 -7.7129 -7.6458 -7.6367 -7.5673 -6.9962 -6.7818 -6.5595 -6.0648 -5.6434 -4.7286 -4.5439 -4.1714 -3.9662 -3.7322 -3.1589 -3.0816 -2.9301 -2.7741 -2.3741 -2.1825 -1.6782 -1.6328 -1.4792 -1.3255 -1.0927 -1.0482 -0.9564 -0.9159 -0.3403 -0.1079 -0.0107 0.1198 0.2453 0.3905 0.5156 -13.2253 -12.3151 -12.2547 -11.5719 -11.4099 -11.3232 -11.1386 -11.0745 -11.0281 -11.0110 -10.9740 -10.8403 -10.8228 -10.7378 -10.7113 -10.6607 -10.6225 -10.5651 -10.5260 -10.4825 -10.4579 -10.3884 -10.3172 -10.2931 -10.2786 -10.2524 -10.2279 -10.2120 -10.1679 -10.0061 -9.9829 -9.9438 -9.9190 -9.8872 -9.8257 -9.7549 -9.7227 -9.6970 -9.6547 -9.6470 -9.6017 -9.5678 -9.5414 -9.5105 -9.4737 -9.4512 -9.4138 -9.3923 -9.3388 -9.2565 -9.2519 -9.2264 -9.0810 -9.0544 -9.0269 -8.9813 -8.9665 -8.9026 -8.8270 -8.7873 -8.7781 -8.7330 -8.6975 -8.6223 -8.6083 -8.5508 -8.5179 -8.4757 -8.4398 -8.4125 -8.3847 -8.3582 -8.2809 -8.2328 -8.1885 -8.1503 -8.0418 -7.9900 -7.8401 -7.8266 -7.8119 -7.7716 -7.6389 -7.6330 -7.2916 -7.1396 -6.9404 -6.7046 -5.7362 -5.4086 -5.3218 -4.7296 -4.1146 -3.8023 -3.2477 -3.1359 -2.9754 -2.5365 -2.4965 -2.1822 -2.1036 -1.9909 -1.6542 -1.4180 -1.1338 -1.0280 -0.9724 -0.8632 -0.7327 -0.5253 -0.4237 -0.2248 0.0254 0.3165 0.4588 0.8565 -13.4319 -12.8291 -11.8705 -11.7855 -11.4662 -11.3819 -11.2346 -11.2266 -11.1690 -11.1539 -11.1281 -11.0606 -10.9868 -10.9242 -10.8496 -10.8235 -10.7519 -10.6389 -10.6178 -10.5186 -10.4718 -10.4304 -10.4004 -10.3353 -10.3245 -10.1763 -10.1595 -10.1153 -10.0225 -9.9496 -9.9175 -9.8748 -9.8091 -9.7883 -9.7222 -9.7100 -9.6925 -9.6689 -9.6404 -9.6118 -9.5654 -9.5357 -9.4619 -9.4405 -9.3921 -9.3301 -9.2804 -9.2241 -9.1715 -9.1254 -9.0957 -9.0524 -9.0220 -8.9972 -8.9867 -8.9485 -8.9139 -8.8899 -8.8532 -8.7982 -8.6625 -8.6385 -8.6221 -8.5803 -8.5141 -8.4998 -8.4394 -8.3924 -8.3860 -8.3513 -8.2707 -8.2318 -8.1289 -8.0673 -8.0109 -7.9764 -7.8676 -7.8381 -7.8228 -7.8052 -7.7423 -7.7129 -7.6453 -7.6367 -7.5663 -6.9965 -6.7830 -6.5586 -6.0645 -5.6442 -4.7259 -4.5441 -4.1724 -3.9643 -3.7315 -3.1518 -3.0837 -2.9328 -2.7794 -2.3758 -2.1817 -1.6765 -1.6189 -1.4654 -1.3287 -1.1015 -1.0686 -0.9575 -0.8935 -0.3909 -0.1240 -0.0243 0.0807 0.3098 0.4988 0.6470 -13.7954 -13.2538 -12.2250 -11.6701 -11.6649 -11.6097 -11.4721 -11.4532 -11.4362 -11.3806 -11.3576 -11.2219 -11.1963 -11.1516 -11.1499 -11.0272 -10.9737 -10.9593 -10.8246 -10.6485 -10.5607 -10.5543 -10.2901 -10.2609 -10.1838 -10.1263 -10.0513 -9.9943 -9.9162 -9.8549 -9.8539 -9.8326 -9.7413 -9.6993 -9.6974 -9.6598 -9.6349 -9.6139 -9.5743 -9.5494 -9.5006 -9.4623 -9.4478 -9.4221 -9.3861 -9.3230 -9.2710 -9.2132 -9.0961 -8.9833 -8.9480 -8.9144 -8.8370 -8.7703 -8.7254 -8.6437 -8.5795 -8.5362 -8.5111 -8.4965 -8.4706 -8.3912 -8.3563 -8.3184 -8.2929 -8.2471 -8.2028 -8.1657 -8.0671 -8.0542 -8.0390 -8.0060 -7.9291 -7.9170 -7.8894 -7.8757 -7.8145 -7.8086 -7.8031 -7.7562 -7.6420 -7.6235 -7.6047 -7.1881 -7.0135 -6.8660 -6.6582 -6.5680 -5.7577 -5.4193 -4.9725 -4.5195 -4.3319 -4.0133 -3.5822 -3.5541 -3.5288 -3.4186 -3.3704 -2.7722 -2.3178 -2.0684 -1.6850 -1.6021 -1.4616 -1.2917 -1.1838 -1.0837 -0.7353 -0.5942 -0.5326 -0.5179 -0.2296 0.0192 0.0962 0.2517 -13.6952 -13.1463 -12.1261 -11.7942 -11.5111 -11.4956 -11.4419 -11.4198 -11.3388 -11.3183 -11.3074 -11.1926 -11.1217 -11.1006 -11.0592 -10.9841 -10.9213 -10.8096 -10.7708 -10.6146 -10.5341 -10.5209 -10.3386 -10.2750 -10.2251 -10.1861 -10.0421 -10.0116 -9.9535 -9.8460 -9.8420 -9.8248 -9.7470 -9.7225 -9.6864 -9.6606 -9.6056 -9.5795 -9.5682 -9.5356 -9.5199 -9.4938 -9.4809 -9.4349 -9.4127 -9.3582 -9.3052 -9.2209 -9.1089 -9.0499 -8.9798 -8.9575 -8.8832 -8.8374 -8.7790 -8.7580 -8.6337 -8.6165 -8.5620 -8.5520 -8.5394 -8.5166 -8.4936 -8.4605 -8.3007 -8.2525 -8.2145 -8.2011 -8.1790 -8.1651 -8.1122 -8.1035 -8.0629 -7.9800 -7.9498 -7.9379 -7.8751 -7.8559 -7.7816 -7.7567 -7.7530 -7.6735 -7.6723 -7.5596 -7.5504 -6.6414 -6.3137 -5.9069 -5.8611 -5.5411 -5.3715 -4.7326 -4.4618 -4.2108 -4.1096 -3.4721 -3.2670 -2.7218 -2.4468 -2.3694 -2.3388 -2.0153 -1.8961 -1.7713 -1.5915 -1.3269 -1.2505 -0.8473 -0.6276 -0.6148 -0.2262 0.0480 0.1583 0.2049 0.2173 0.3115 -13.4349 -12.8299 -11.8721 -11.7850 -11.4667 -11.3820 -11.2349 -11.2268 -11.1707 -11.1547 -11.1286 -11.0596 -10.9863 -10.9228 -10.8496 -10.8246 -10.7500 -10.6384 -10.6178 -10.5187 -10.4710 -10.4302 -10.4000 -10.3348 -10.3230 -10.1770 -10.1608 -10.1136 -10.0210 -9.9489 -9.9167 -9.8752 -9.8073 -9.7879 -9.7230 -9.7098 -9.6922 -9.6671 -9.6398 -9.6117 -9.5655 -9.5361 -9.4617 -9.4440 -9.3888 -9.3286 -9.2793 -9.2246 -9.1704 -9.1255 -9.0948 -9.0525 -9.0224 -8.9977 -8.9866 -8.9496 -8.9143 -8.8883 -8.8522 -8.7987 -8.6622 -8.6384 -8.6218 -8.5796 -8.5156 -8.5010 -8.4392 -8.3941 -8.3858 -8.3515 -8.2699 -8.2318 -8.1290 -8.0669 -8.0117 -7.9747 -7.8678 -7.8368 -7.8226 -7.8047 -7.7424 -7.7125 -7.6465 -7.6374 -7.5669 -6.9969 -6.7828 -6.5595 -6.0654 -5.6449 -4.7274 -4.5454 -4.1719 -3.9666 -3.7324 -3.1646 -3.0820 -2.9282 -2.7674 -2.3753 -2.1795 -1.7009 -1.6567 -1.4804 -1.3389 -1.0657 -1.0026 -0.9152 -0.8803 -0.3956 -0.2376 -0.0925 0.0210 0.3840 0.5370 0.6385 -13.1794 -12.3369 -11.8018 -11.7710 -11.4860 -11.2887 -11.1906 -10.9865 -10.9248 -10.8772 -10.8739 -10.8503 -10.7766 -10.7337 -10.7279 -10.6569 -10.5819 -10.5038 -10.4825 -10.4676 -10.4288 -10.4142 -10.3984 -10.3633 -10.3003 -10.2740 -10.2348 -10.2157 -10.1770 -10.0993 -10.0741 -10.0521 -9.9575 -9.9358 -9.8536 -9.7912 -9.7860 -9.7531 -9.7341 -9.6989 -9.6862 -9.6546 -9.5979 -9.5756 -9.4705 -9.4625 -9.4409 -9.3814 -9.2984 -9.2705 -9.2608 -9.2138 -9.0922 -9.0567 -9.0410 -9.0254 -8.9345 -8.9112 -8.8876 -8.8281 -8.7402 -8.6329 -8.6233 -8.6078 -8.5674 -8.4820 -8.4547 -8.4034 -8.3886 -8.3135 -8.2400 -8.2075 -8.1503 -8.1054 -8.0799 -8.0594 -8.0009 -7.8950 -7.8819 -7.8437 -7.7959 -7.7784 -7.7584 -7.7076 -7.6649 -7.6396 -7.2239 -6.7032 -6.5510 -5.4868 -4.8085 -4.6561 -3.4846 -3.3976 -3.2748 -2.8941 -2.6452 -2.5820 -2.4609 -2.3551 -2.1978 -1.9870 -1.8854 -1.8530 -1.4284 -1.2012 -1.0937 -0.9755 -0.7219 -0.5343 -0.4714 -0.3401 -0.1101 0.0694 0.3339 0.4880 -13.1774 -12.3368 -11.8009 -11.7715 -11.4863 -11.2888 -11.1905 -10.9849 -10.9258 -10.8779 -10.8723 -10.8501 -10.7773 -10.7348 -10.7284 -10.6582 -10.5800 -10.5023 -10.4827 -10.4681 -10.4295 -10.4140 -10.3984 -10.3653 -10.3000 -10.2742 -10.2349 -10.2162 -10.1767 -10.0995 -10.0751 -10.0497 -9.9575 -9.9363 -9.8541 -9.7925 -9.7838 -9.7541 -9.7347 -9.6988 -9.6862 -9.6557 -9.6012 -9.5750 -9.4705 -9.4637 -9.4411 -9.3767 -9.2995 -9.2719 -9.2640 -9.2138 -9.0893 -9.0567 -9.0414 -9.0270 -8.9346 -8.9095 -8.8865 -8.8285 -8.7407 -8.6337 -8.6255 -8.6071 -8.5675 -8.4818 -8.4538 -8.4042 -8.3888 -8.3129 -8.2389 -8.2076 -8.1493 -8.1059 -8.0797 -8.0598 -8.0015 -7.8966 -7.8808 -7.8441 -7.7954 -7.7773 -7.7571 -7.7085 -7.6649 -7.6395 -7.2228 -6.7051 -6.5497 -5.4864 -4.8086 -4.6548 -3.4879 -3.3969 -3.2745 -2.8941 -2.6324 -2.5781 -2.4607 -2.3535 -2.2116 -1.9994 -1.8833 -1.8577 -1.4300 -1.1911 -1.0641 -0.9038 -0.7217 -0.6087 -0.5265 -0.2847 -0.2352 0.2083 0.2629 0.4794 -13.3425 -12.6517 -12.1151 -11.7310 -11.4678 -11.2042 -11.1801 -11.1553 -11.1247 -11.1155 -11.1083 -10.9747 -10.8732 -10.8254 -10.8103 -10.7730 -10.6458 -10.6447 -10.5522 -10.4754 -10.4333 -10.3715 -10.3346 -10.3308 -10.2874 -10.2458 -10.1951 -10.1276 -10.0158 -10.0080 -9.9676 -9.8863 -9.8152 -9.7799 -9.7699 -9.7142 -9.6946 -9.6528 -9.6295 -9.5711 -9.5089 -9.4695 -9.4553 -9.4426 -9.4083 -9.3809 -9.3258 -9.2484 -9.2177 -9.2147 -9.1771 -9.1238 -9.0855 -9.0390 -9.0140 -8.9870 -8.9854 -8.9553 -8.9078 -8.7536 -8.7332 -8.7008 -8.6839 -8.6248 -8.5622 -8.5540 -8.5352 -8.5234 -8.4969 -8.4635 -8.4508 -8.3606 -8.3476 -8.2897 -8.1992 -8.1215 -8.0235 -7.9674 -7.7720 -7.7618 -7.7556 -7.6983 -7.5576 -7.5473 -7.5069 -7.0629 -6.0843 -5.9164 -5.8142 -5.5280 -5.4250 -5.0712 -4.4406 -4.2798 -3.7706 -2.9586 -2.8425 -2.7129 -2.5615 -2.5183 -2.2182 -1.6684 -1.4605 -1.2463 -1.0496 -0.8603 -0.7210 -0.6786 -0.4403 -0.2680 -0.2136 -0.1092 0.1141 0.2526 0.2742 0.3272 -13.2295 -12.3152 -12.2555 -11.5724 -11.4094 -11.3232 -11.1392 -11.0767 -11.0292 -11.0081 -10.9753 -10.8404 -10.8220 -10.7376 -10.7103 -10.6606 -10.6208 -10.5655 -10.5249 -10.4812 -10.4566 -10.3889 -10.3180 -10.2938 -10.2795 -10.2517 -10.2277 -10.2134 -10.1644 -10.0057 -9.9809 -9.9451 -9.9175 -9.8848 -9.8275 -9.7546 -9.7216 -9.6981 -9.6554 -9.6485 -9.6015 -9.5676 -9.5418 -9.5088 -9.4732 -9.4506 -9.4131 -9.3915 -9.3373 -9.2560 -9.2527 -9.2264 -9.0785 -9.0555 -9.0271 -8.9815 -8.9653 -8.9032 -8.8270 -8.7879 -8.7793 -8.7327 -8.6966 -8.6219 -8.6076 -8.5508 -8.5180 -8.4767 -8.4403 -8.4124 -8.3851 -8.3584 -8.2822 -8.2314 -8.1885 -8.1498 -8.0429 -7.9885 -7.8391 -7.8264 -7.8116 -7.7704 -7.6403 -7.6335 -7.2935 -7.1384 -6.9410 -6.7057 -5.7367 -5.4103 -5.3229 -4.7297 -4.1152 -3.8023 -3.2506 -3.1321 -2.9757 -2.5528 -2.5139 -2.1658 -2.1005 -1.9487 -1.6506 -1.4212 -1.1293 -1.0403 -1.0238 -0.9912 -0.7848 -0.3292 -0.3087 -0.2595 0.0268 0.3215 0.6150 0.7740</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1856">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.88337 0.00074 -0.00156 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.01772 0.76891 0.24620 -0.03535 -0.00313 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.02723 1.03504 0.23827 -0.03500 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00184 1.02521 1.02900 0.19588 -0.01211 -0.00051 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.01783 0.76783 0.24887 -0.03535 -0.00319 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.97911 -0.01436 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00270 0.65989 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.94384 -0.02308 -0.03122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00272 0.66327 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.98041 -0.01588 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.02719 1.03500 0.24504 -0.03489 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00267 0.66599 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.08456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.08347 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00181 1.02502 1.02934 0.20017 -0.01121 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.94496 -0.02207 -0.03141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="51"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="22"
                          units="nonsi2:ev.angstrom-1">0.003013 0.001744 -0.090193 0.004103 0.002375 -0.087222 -0.006048 -0.003501 0.093981 0.023163 0.013406 -0.115352 -0.001559 0.090667 0.059397 0.023624 -0.010183 -0.054994 -0.071083 0.036097 0.109258 -0.085080 -0.049243 0.047742 0.004650 -0.018364 -0.115586 0.002938 0.025557 -0.054994 -0.004108 -0.079617 0.109258 -0.013607 0.013179 -0.115586 -0.004540 -0.002628 0.068176 -0.009840 -0.005695 -0.053685 0.062032 0.035904 0.116972 0.077842 -0.046516 0.059397 -0.005500 -0.003184 0.023430 0.002854 0.001652 -0.089893 0.005246 0.003036 -0.083437 -0.005961 -0.003450 0.091252 0.022967 0.013293 -0.115220 -0.004251 0.078300 0.056850 0.022126 -0.009804 -0.049805 -0.070903 0.035944 0.107350 -0.072848 -0.042164 0.051521 0.004493 -0.018415 -0.115417 0.002521 0.024069 -0.049805 -0.004151 -0.079385 0.107350 -0.013729 0.013069 -0.115417 -0.001819 -0.001053 0.062860 -0.008773 -0.005078 -0.049633 0.061798 0.035768 0.115048 0.065776 -0.042689 0.056850 -0.005346 -0.003094 0.019546 0.002500 0.001447 -0.087763 0.004700 0.002721 -0.082279 -0.005566 -0.003221 0.084069 0.022506 0.013026 -0.113612 -0.003159 0.051131 0.055218 0.013897 -0.006750 -0.034786 -0.070220 0.035557 0.102657 -0.044440 -0.025722 0.046065 0.004141 -0.018496 -0.113721 0.001069 0.015413 -0.034786 -0.004147 -0.078600 0.102657 -0.013975 0.012804 -0.113721 -0.001042 -0.000603 0.052129 -0.005481 -0.003173 -0.036707 0.061209 0.035427 0.110315 0.042762 -0.028208 0.055218 -0.004756 -0.002753 0.009048 0.003140 0.001818 -0.084612 -0.003586 -0.002076 -0.063939 -0.003440 -0.001991 0.068775 0.022965 0.013292 -0.111333 -0.001910 -0.011102 0.044315 0.000641 0.000046 -0.004680 -0.067477 0.035522 0.092336 0.007484 0.004332 0.039374 0.004776 -0.017907 -0.111481 0.000359 0.000533 -0.004680 -0.002811 -0.076204 0.092336 -0.013148 0.013061 -0.111481 -0.000303 -0.000175 0.027318 0.004885 0.002827 -0.004278 0.061305 0.035483 0.099942 -0.010578 0.003874 0.044315 -0.002301 -0.001332 -0.012226 0.002610 0.001511 -0.084093 -0.004221 -0.002443 -0.060392 -0.003318 -0.001921 0.061247 0.022369 0.012947 -0.111116 -0.003625 -0.030814 0.043006 -0.004735 0.004251 0.008521 -0.067078 0.035037 0.086966 0.029487 0.017067 0.042298 0.004253 -0.018118 -0.111350 0.001327 -0.006223 0.008521 -0.003033 -0.075617 0.086966 -0.013592 0.012713 -0.111350 -0.000494 -0.000286 0.016285 0.010126 0.005861 0.008894 0.060533 0.035036 0.094542 -0.028525 0.012206 0.043006 -0.002083 -0.001205 -0.021950 0.002555 0.001479 -0.083728 -0.004859 -0.002812 -0.040579 -0.003275 -0.001895 0.060867 0.022306 0.012910 -0.111329 -0.001913 -0.019804 0.036435 -0.005443 0.002421 0.013038 -0.065217 0.034223 0.084104 0.021752 0.012590 0.032685 0.004244 -0.018127 -0.111674 -0.000613 -0.005926 0.013038 -0.002811 -0.073597 0.084104 -0.013604 0.012710 -0.111674 -0.001134 -0.000656 0.012063 0.009436 0.005462 0.012839 0.058858 0.034067 0.091152 -0.018125 0.008206 0.036435 -0.002160 -0.001250 -0.017776 0.002662 0.001541 -0.081597 -0.009130 -0.005284 0.008221 -0.002845 -0.001646 0.060578 0.022403 0.012967 -0.111068 0.000094 0.017789 0.018667 -0.005360 -0.001201 0.024826 -0.059241 0.031912 0.076276 -0.008123 -0.004702 0.011647 0.004508 -0.017987 -0.111672 -0.003711 -0.004050 0.024826 -0.001839 -0.067264 0.076276 -0.013351 0.012868 -0.111672 0.000584 0.000338 -0.003884 0.005875 0.003400 0.022797 0.054050 0.031284 0.081674 0.015472 -0.008780 0.018667 -0.002048 -0.001185 -0.004563 0.002699 0.001562 -0.081361 -0.008979 -0.005197 0.012659 -0.002764 -0.001600 0.060530 0.022442 0.012989 -0.111102 0.000444 0.022208 0.017834 -0.005211 -0.001644 0.026404 -0.058347 0.031583 0.075120 -0.012223 -0.007075 0.007267 0.004568 -0.017951 -0.111757 -0.004022 -0.003700 0.026404 -0.001678 -0.066325 0.075120 -0.013290 0.012903 -0.111757 -0.000079 -0.000046 -0.005236 0.005612 0.003248 0.024415 0.053357 0.030883 0.080263 0.019477 -0.010677 0.017834 -0.002006 -0.001161 -0.002637 0.002781 0.001609 -0.081518 -0.005053 -0.002925 0.018581 -0.003044 -0.001762 0.066224 0.022395 0.012962 -0.111656 -0.000660 0.016718 0.017125 0.000203 -0.004885 0.020596 -0.057003 0.030960 0.077060 -0.008684 -0.005026 0.007384 0.004684 -0.017800 -0.112468 -0.004134 0.002610 0.020596 -0.001549 -0.064850 0.077060 -0.013101 0.012928 -0.112468 -0.000215 -0.000124 -0.001748 -0.001066 -0.000617 0.019360 0.051487 0.029800 0.081960 0.014168 -0.008900 0.017125 -0.001208 -0.000699 -0.003213 0.002471 0.001430 -0.081644 0.007491 0.004336 0.027375 -0.004417 -0.002556 0.083384 0.021696 0.012557 -0.112875 0.000864 -0.002539 0.011780 0.008969 -0.011248 0.007931 -0.053524 0.028787 0.083087 0.002060 0.001192 0.003486 0.004495 -0.017626 -0.114020 -0.005285 0.013380 0.007931 -0.001701 -0.060750 0.083087 -0.013044 0.012678 -0.114020 -0.001172 -0.000679 0.009117 -0.013150 -0.007611 0.011133 0.045363 0.026256 0.087199 -0.001771 0.002014 0.011780 0.000656 0.000380 -0.004732 0.002653 0.001536 -0.081491 0.010144 0.005871 0.030485 -0.004610 -0.002668 0.089590 0.021731 0.012578 -0.113056 0.000744 -0.007927 0.009200 0.012830 -0.013739 0.003405 -0.052024 0.028190 0.085428 0.003542 0.002050 0.001867 0.004719 -0.017377 -0.114284 -0.005522 0.017969 0.003405 -0.001471 -0.059153 0.085428 -0.012717 0.012748 -0.114284 -0.001227 -0.000710 0.013326 -0.017407 -0.010075 0.007477 0.043503 0.025179 0.089270 -0.006503 0.004594 0.009200 0.001615 0.000935 -0.004967 0.003161 0.001829 -0.083028 0.004482 0.002594 0.020314 -0.003546 -0.002052 0.090814 0.022258 0.012882 -0.114513 -0.001310 -0.006322 0.011236 0.000592 0.001927 -0.001668 -0.051456 0.027026 0.091498 0.002339 0.001354 0.002332 0.005222 -0.017071 -0.115797 0.001966 -0.000447 -0.001668 -0.002197 -0.058081 0.091498 -0.012201 0.013032 -0.115797 0.000710 0.000411 0.012532 -0.008764 -0.005073 0.003837 0.042766 0.024752 0.098003 -0.006135 0.002014 0.011236 0.002113 0.001223 -0.000828 0.003155 0.001826 -0.083604 -0.003928 -0.002273 0.001722 -0.002919 -0.001689 0.093466 0.022262 0.012885 -0.115035 -0.001394 -0.003556 0.009751 -0.008048 0.015578 -0.006097 -0.051410 0.025351 0.099747 -0.000760 -0.000440 0.003957 0.005163 -0.017052 -0.116360 0.009499 -0.014739 -0.006097 -0.003626 -0.057206 0.099747 -0.012214 0.012971 -0.116360 0.002269 0.001313 0.013201 0.002310 0.001337 -0.002389 0.041312 0.023911 0.109319 -0.003777 0.000563 0.009751 0.002108 0.001220 0.005280 0.002733 0.001582 -0.083897 0.003148 0.001822 -0.003605 -0.003664 -0.002120 0.097103 0.021909 0.012681 -0.114959 -0.003816 0.002581 0.004646 -0.008150 0.010426 -0.004108 -0.052775 0.024942 0.103783 -0.005194 -0.003006 0.000808 0.004729 -0.017259 -0.116120 0.004981 -0.012260 -0.004108 -0.004662 -0.058185 0.103783 -0.012610 0.012697 -0.116120 0.003150 0.001823 0.010189 0.006825 0.003950 -0.002424 0.042023 0.024323 0.110779 0.000337 -0.004595 0.004646 0.001034 0.000599 0.009604 0.002764 0.001600 -0.083707 0.003306 0.001914 -0.003736 -0.003648 -0.002111 0.097455 0.021941 0.012699 -0.114759 -0.004491 0.003375 0.003475 -0.008043 0.010043 -0.003891 -0.052780 0.024949 0.104155 -0.005174 -0.002995 0.000614 0.004758 -0.017240 -0.115912 0.004702 -0.011977 -0.003891 -0.004658 -0.058194 0.104155 -0.012579 0.012714 -0.115912 0.003094 0.001791 0.009819 0.006999 0.004051 -0.002352 0.042093 0.024363 0.111055 0.000689 -0.005575 0.003475 0.001027 0.000594 0.009956 0.002772 0.001604 -0.083941 0.003484 0.002016 -0.003711 -0.003663 -0.002120 0.097493 0.021952 0.012706 -0.114961 -0.004435 0.003595 0.003736 -0.008070 0.009831 -0.003885 -0.052839 0.024942 0.104227 -0.005332 -0.003086 0.000512 0.004765 -0.017233 -0.116095 0.004504 -0.011895 -0.003885 -0.004693 -0.058241 0.104227 -0.012569 0.012716 -0.116095 0.003097 0.001793 0.009951 0.006966 0.004032 -0.002271 0.042179 0.024413 0.110946 0.000908 -0.005636 0.003736 0.000974 0.000564 0.010016 0.002909 0.001684 -0.084117 0.003885 0.002249 -0.003213 -0.003562 -0.002062 0.097801 0.022098 0.012790 -0.115100 -0.005240 0.004381 0.002712 -0.008043 0.009632 -0.003579 -0.052813 0.025004 0.104570 -0.006321 -0.003658 -0.000738 0.004905 -0.017148 -0.116191 0.004346 -0.011772 -0.003579 -0.004627 -0.058250 0.104570 -0.012426 0.012795 -0.116191 0.003203 0.001854 0.010655 0.006992 0.004047 -0.001768 0.042452 0.024571 0.110982 0.001189 -0.006726 0.002712 0.001054 0.000610 0.010474 0.002838 0.001642 -0.084427 0.004438 0.002569 -0.002821 -0.003714 -0.002150 0.098496 0.022044 0.012759 -0.115312 -0.005110 0.005011 0.001831 -0.007022 0.008415 -0.003730 -0.053124 0.024921 0.105366 -0.007004 -0.004054 -0.001022 0.004835 -0.017178 -0.116317 0.003799 -0.010280 -0.003730 -0.004853 -0.058478 0.105366 -0.012487 0.012749 -0.116317 0.002971 0.001720 0.011079 0.007108 0.004114 -0.002768 0.042672 0.024698 0.111117 0.001800 -0.006927 0.001831 0.000808 0.000468 0.011358 0.003093 0.001790 -0.084274 0.006145 0.003556 -0.003651 -0.003620 -0.002095 0.100633 0.022332 0.012926 -0.114984 -0.006325 0.008939 -0.004600 -0.006819 0.003658 -0.003731 -0.053348 0.024987 0.107704 -0.008287 -0.004796 -0.002737 0.005091 -0.017010 -0.115812 -0.000225 -0.007734 -0.003731 -0.004908 -0.058705 0.107704 -0.012213 0.012888 -0.115812 0.002841 0.001644 0.012718 0.007431 0.004301 -0.000842 0.043507 0.025181 0.112137 0.004601 -0.009937 -0.004600 0.000704 0.000408 0.013878 0.002923 0.001692 -0.084879 0.000392 0.000227 -0.008080 -0.003658 -0.002117 0.104306 0.022180 0.012838 -0.115344 0.000509 -0.008045 -0.004732 0.002836 -0.000039 0.002388 -0.054476 0.024821 0.106833 0.005506 0.003187 -0.002429 0.004924 -0.017003 -0.115811 0.001379 0.002479 0.002388 -0.005613 -0.059600 0.106833 -0.012291 0.012739 -0.115811 -0.004709 -0.002725 0.010522 0.000867 0.000502 0.001882 0.045154 0.026135 0.110764 -0.006722 0.004449 -0.004732 0.000799 0.000463 0.005903 0.002912 0.001685 -0.084754 0.000255 0.000148 -0.008070 -0.003670 -0.002124 0.104424 0.022173 0.012833 -0.115224 0.000679 -0.008120 -0.005076 0.002978 -0.000207 0.002509 -0.054485 0.024815 0.106980 0.005605 0.003244 -0.002609 0.004914 -0.017014 -0.115690 0.001304 0.002686 0.002509 -0.005623 -0.059605 0.106980 -0.012305 0.012736 -0.115690 -0.004741 -0.002744 0.009894 0.000783 0.000453 0.001850 0.045129 0.026120 0.110919 -0.006703 0.004634 -0.005076 0.000795 0.000460 0.006121 0.003034 0.001756 -0.084214 0.000284 0.000164 -0.002801 -0.003328 -0.001926 0.106789 0.022416 0.012974 -0.114909 0.001779 -0.003380 -0.006638 0.004336 -0.003532 0.004798 -0.053396 0.024388 0.107311 0.003365 0.001948 -0.003435 0.005092 -0.016971 -0.115288 -0.000903 0.005519 0.004798 -0.005451 -0.058449 0.107311 -0.012179 0.012869 -0.115288 -0.005449 -0.003154 0.000866 -0.002759 -0.001597 0.002201 0.044852 0.025960 0.110500 -0.002045 0.003226 -0.006638 0.000352 0.000204 0.004639</matrix>
               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.69182"
                           xFract="0.63658517"
                           y3="3.29438"
                           yFract="0.63658557"
                           z3="6.5978"
                           zFract="0.25060631"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.54846"
                           xFract="0.78256644"
                           y3="1.52822"
                           yFract="0.29530376"
                           z3="8.99092"
                           zFract="0.35131237"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.21484"
                           xFract="0.63840541"
                           y3="0.70445"
                           yFract="0.13612355"
                           z3="6.35042"
                           zFract="0.24793992"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="6.99599"
                           xFract="0.78244661"
                           y3="4.04922"
                           yFract="0.78244618"
                           z3="9.17173"
                           zFract="0.3514319"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71036"
                           xFract="0.13612364"
                           y3="3.3038"
                           yFract="0.63840584"
                           z3="6.35042"
                           zFract="0.24793991"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.57275"
                           xFract="0.28774152"
                           y3="1.48909"
                           yFract="0.28774252"
                           z3="8.66209"
                           zFract="0.34537355"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21429"
                           xFract="0.13580889"
                           y3="0.70282"
                           yFract="0.13580858"
                           z3="6.16588"
                           zFract="0.24790512"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.08896"
                           xFract="0.29530315"
                           y3="4.04984"
                           yFract="0.78256598"
                           z3="8.99092"
                           zFract="0.35131239"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.48556"
                           xFract="0.94904338"
                           y3="4.91137"
                           yFract="0.9490427"
                           z3="10.01405"
                           zFract="0.38087897"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a16" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                  </bondArray>
                  <formula concise="HAu16">
                     <atomArray count="1 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.69186"
                           xFract="0.63658995"
                           y3="3.2944"
                           yFract="0.63658944"
                           z3="6.59696"
                           zFract="0.25057185"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.54845"
                           xFract="0.78248102"
                           y3="1.52909"
                           yFract="0.29547188"
                           z3="8.99149"
                           zFract="0.35133443"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.21507"
                           xFract="0.63845357"
                           y3="0.70435"
                           yFract="0.13610423"
                           z3="6.34989"
                           zFract="0.24791783"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="6.99517"
                           xFract="0.78235542"
                           y3="4.04874"
                           yFract="0.78235343"
                           z3="9.17219"
                           zFract="0.35145344"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71039"
                           xFract="0.13610557"
                           y3="3.30404"
                           yFract="0.63845221"
                           z3="6.34989"
                           zFract="0.24791783"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.57271"
                           xFract="0.28773771"
                           y3="1.48906"
                           yFract="0.28773673"
                           z3="8.66275"
                           zFract="0.34540066"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.2142"
                           xFract="0.13579862"
                           y3="0.70277"
                           yFract="0.13579892"
                           z3="6.16536"
                           zFract="0.24788417"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.08972"
                           xFract="0.2954738"
                           y3="4.04939"
                           yFract="0.78247903"
                           z3="8.99149"
                           zFract="0.35133443"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.4855"
                           xFract="0.94903622"
                           y3="4.91134"
                           yFract="0.9490369"
                           z3="10.01427"
                           zFract="0.38088815"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a16" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                  </bondArray>
                  <formula concise="HAu16">
                     <atomArray count="1 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.69198"
                           xFract="0.63660332"
                           y3="3.29447"
                           yFract="0.63660297"
                           z3="6.59443"
                           zFract="0.25046807"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.5484"
                           xFract="0.78221949"
                           y3="1.53172"
                           yFract="0.29598008"
                           z3="8.99321"
                           zFract="0.35140104"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.21575"
                           xFract="0.63859542"
                           y3="0.70406"
                           yFract="0.13604819"
                           z3="6.34829"
                           zFract="0.24785117"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="6.9927"
                           xFract="0.78207824"
                           y3="4.04732"
                           yFract="0.78207903"
                           z3="9.17357"
                           zFract="0.35151807"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71047"
                           xFract="0.13604774"
                           y3="3.30478"
                           yFract="0.63859521"
                           z3="6.34829"
                           zFract="0.24785118"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.57258"
                           xFract="0.28772266"
                           y3="1.48899"
                           yFract="0.2877232"
                           z3="8.66472"
                           zFract="0.34548159"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21392"
                           xFract="0.13576807"
                           y3="0.7026"
                           yFract="0.13576607"
                           z3="6.16381"
                           zFract="0.24782178"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.09197"
                           xFract="0.29597978"
                           y3="4.04805"
                           yFract="0.78222009"
                           z3="8.99321"
                           zFract="0.35140103"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.48535"
                           xFract="0.94901975"
                           y3="4.91125"
                           yFract="0.94901951"
                           z3="10.01495"
                           zFract="0.38091644"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a16" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                  </bondArray>
                  <formula concise="HAu16">
                     <atomArray count="1 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.69222"
                           xFract="0.63663006"
                           y3="3.29461"
                           yFract="0.63663002"
                           z3="6.58938"
                           zFract="0.2502609"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.54831"
                           xFract="0.78169908"
                           y3="1.53697"
                           yFract="0.29699456"
                           z3="8.99665"
                           zFract="0.35153423"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.21712"
                           xFract="0.63888176"
                           y3="0.70347"
                           yFract="0.13593418"
                           z3="6.34511"
                           zFract="0.24771865"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="6.98778"
                           xFract="0.78152821"
                           y3="4.04447"
                           yFract="0.78152832"
                           z3="9.17634"
                           zFract="0.35164769"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71064"
                           xFract="0.13593377"
                           y3="3.30626"
                           yFract="0.63888119"
                           z3="6.34511"
                           zFract="0.24771867"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.57231"
                           xFract="0.28769283"
                           y3="1.48883"
                           yFract="0.28769228"
                           z3="8.66867"
                           zFract="0.34564391"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21335"
                           xFract="0.13570433"
                           y3="0.70227"
                           yFract="0.1357023"
                           z3="6.1607"
                           zFract="0.2476966"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.09647"
                           xFract="0.2969927"
                           y3="4.04536"
                           yFract="0.7817003"
                           z3="8.99665"
                           zFract="0.35153424"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.48503"
                           xFract="0.94898442"
                           y3="4.91106"
                           yFract="0.9489828"
                           z3="10.01631"
                           zFract="0.38097309"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a16" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                  </bondArray>
                  <formula concise="HAu16">
                     <atomArray count="1 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.69232"
                           xFract="0.63664104"
                           y3="3.29467"
                           yFract="0.63664161"
                           z3="6.58724"
                           zFract="0.25017312"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.54827"
                           xFract="0.78147772"
                           y3="1.5392"
                           yFract="0.29742547"
                           z3="8.99811"
                           zFract="0.35159077"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.2177"
                           xFract="0.639003"
                           y3="0.70322"
                           yFract="0.13588587"
                           z3="6.34376"
                           zFract="0.2476624"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="6.98569"
                           xFract="0.78129449"
                           y3="4.04326"
                           yFract="0.7812945"
                           z3="9.17751"
                           zFract="0.35170248"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71071"
                           xFract="0.13588486"
                           y3="3.30689"
                           yFract="0.63900293"
                           z3="6.34376"
                           zFract="0.24766242"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.5722"
                           xFract="0.28768017"
                           y3="1.48877"
                           yFract="0.28768069"
                           z3="8.67034"
                           zFract="0.34571251"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.2131"
                           xFract="0.13567592"
                           y3="0.70213"
                           yFract="0.13567525"
                           z3="6.15938"
                           zFract="0.24764349"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.09839"
                           xFract="0.2974251"
                           y3="4.04421"
                           yFract="0.78147808"
                           z3="8.99811"
                           zFract="0.35159077"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.48489"
                           xFract="0.9489677"
                           y3="4.91099"
                           yFract="0.94896927"
                           z3="10.01688"
                           zFract="0.38099683"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a16" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                  </bondArray>
                  <formula concise="HAu16">
                     <atomArray count="1 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.69221"
                           xFract="0.63662934"
                           y3="3.2946"
                           yFract="0.63662809"
                           z3="6.58478"
                           zFract="0.25007297"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.54815"
                           xFract="0.78149901"
                           y3="1.53877"
                           yFract="0.29734238"
                           z3="8.99985"
                           zFract="0.35166279"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.21769"
                           xFract="0.63899459"
                           y3="0.70329"
                           yFract="0.1358994"
                           z3="6.34369"
                           zFract="0.24765946"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="6.98611"
                           xFract="0.78134176"
                           y3="4.0435"
                           yFract="0.78134088"
                           z3="9.17915"
                           zFract="0.35176809"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71077"
                           xFract="0.13589876"
                           y3="3.30685"
                           yFract="0.6389952"
                           z3="6.34369"
                           zFract="0.24765946"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.57216"
                           xFract="0.28767636"
                           y3="1.48874"
                           yFract="0.28767489"
                           z3="8.67128"
                           zFract="0.34575107"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21337"
                           xFract="0.13570576"
                           y3="0.70229"
                           yFract="0.13570617"
                           z3="6.15933"
                           zFract="0.24764054"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.09795"
                           xFract="0.29734078"
                           y3="4.04432"
                           yFract="0.78149933"
                           z3="8.99985"
                           zFract="0.35166281"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.48479"
                           xFract="0.94895672"
                           y3="4.91093"
                           yFract="0.94895768"
                           z3="10.01633"
                           zFract="0.3809747"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a16" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                  </bondArray>
                  <formula concise="HAu16">
                     <atomArray count="1 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.69188"
                           xFract="0.63659234"
                           y3="3.29441"
                           yFract="0.63659137"
                           z3="6.57739"
                           zFract="0.24977209"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.54777"
                           xFract="0.78155951"
                           y3="1.53748"
                           yFract="0.29709311"
                           z3="9.00506"
                           zFract="0.35187851"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.21767"
                           xFract="0.63897006"
                           y3="0.70351"
                           yFract="0.13594191"
                           z3="6.3435"
                           zFract="0.24765143"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="6.98737"
                           xFract="0.78148261"
                           y3="4.04423"
                           yFract="0.78148194"
                           z3="9.18408"
                           zFract="0.35196534"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71095"
                           xFract="0.13594143"
                           y3="3.30672"
                           yFract="0.63897008"
                           z3="6.3435"
                           zFract="0.24765144"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.57203"
                           xFract="0.28766131"
                           y3="1.48867"
                           yFract="0.28766136"
                           z3="8.67409"
                           zFract="0.34586632"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21416"
                           xFract="0.13579481"
                           y3="0.70274"
                           yFract="0.13579312"
                           z3="6.1592"
                           zFract="0.2476326"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.09665"
                           xFract="0.29709312"
                           y3="4.04463"
                           yFract="0.78155923"
                           z3="9.00506"
                           zFract="0.35187851"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.48449"
                           xFract="0.94892378"
                           y3="4.91075"
                           yFract="0.9489229"
                           z3="10.01465"
                           zFract="0.38090706"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a16" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                  </bondArray>
                  <formula concise="HAu16">
                     <atomArray count="1 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.69183"
                           xFract="0.63658685"
                           y3="3.29438"
                           yFract="0.63658557"
                           z3="6.57633"
                           zFract="0.24972894"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.54772"
                           xFract="0.78156942"
                           y3="1.53729"
                           yFract="0.29705639"
                           z3="9.00581"
                           zFract="0.35190955"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.21767"
                           xFract="0.63896717"
                           y3="0.70354"
                           yFract="0.13594771"
                           z3="6.34347"
                           zFract="0.24765016"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="6.98756"
                           xFract="0.78150386"
                           y3="4.04434"
                           yFract="0.7815032"
                           z3="9.18479"
                           zFract="0.35199372"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71098"
                           xFract="0.13594839"
                           y3="3.3067"
                           yFract="0.63896621"
                           z3="6.34347"
                           zFract="0.24765017"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.57201"
                           xFract="0.28765892"
                           y3="1.48866"
                           yFract="0.28765943"
                           z3="8.6745"
                           zFract="0.34588314"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21427"
                           xFract="0.1358065"
                           y3="0.70281"
                           yFract="0.13580665"
                           z3="6.15918"
                           zFract="0.2476314"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.09646"
                           xFract="0.29705648"
                           y3="4.04468"
                           yFract="0.7815689"
                           z3="9.00581"
                           zFract="0.35190956"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.48445"
                           xFract="0.948919"
                           y3="4.91073"
                           yFract="0.94891903"
                           z3="10.01441"
                           zFract="0.38089738"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a16" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                  </bondArray>
                  <formula concise="HAu16">
                     <atomArray count="1 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.69129"
                           xFract="0.63652621"
                           y3="3.29407"
                           yFract="0.63652567"
                           z3="6.5757"
                           zFract="0.249705"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.54767"
                           xFract="0.78146767"
                           y3="1.53826"
                           yFract="0.29724383"
                           z3="9.00769"
                           zFract="0.3519851"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.21739"
                           xFract="0.63892507"
                           y3="0.70349"
                           yFract="0.13593805"
                           z3="6.34486"
                           zFract="0.24770773"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="6.98712"
                           xFract="0.7814542"
                           y3="4.04409"
                           yFract="0.78145489"
                           z3="9.18606"
                           zFract="0.35204708"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.7108"
                           xFract="0.1359394"
                           y3="3.30648"
                           yFract="0.6389237"
                           z3="6.34486"
                           zFract="0.24770773"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.57198"
                           xFract="0.28765582"
                           y3="1.48864"
                           yFract="0.28765557"
                           z3="8.67471"
                           zFract="0.34589182"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21471"
                           xFract="0.1358552"
                           y3="0.70307"
                           yFract="0.13585689"
                           z3="6.16047"
                           zFract="0.24768264"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.09728"
                           xFract="0.29724392"
                           y3="4.04416"
                           yFract="0.78146841"
                           z3="9.00769"
                           zFract="0.35198509"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.48429"
                           xFract="0.94890086"
                           y3="4.91064"
                           yFract="0.94890164"
                           z3="10.01397"
                           zFract="0.38087993"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a16" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                  </bondArray>
                  <formula concise="HAu16">
                     <atomArray count="1 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.68966"
                           xFract="0.63634358"
                           y3="3.29313"
                           yFract="0.63634403"
                           z3="6.57381"
                           zFract="0.2496332"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.54755"
                           xFract="0.78116843"
                           y3="1.54116"
                           yFract="0.29780421"
                           z3="9.01335"
                           zFract="0.35221249"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.21653"
                           xFract="0.63879541"
                           y3="0.70334"
                           yFract="0.13590906"
                           z3="6.34903"
                           zFract="0.2478805"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="6.98582"
                           xFract="0.78130857"
                           y3="4.04334"
                           yFract="0.78130996"
                           z3="9.18985"
                           zFract="0.35220629"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71024"
                           xFract="0.1359091"
                           y3="3.30582"
                           yFract="0.63879617"
                           z3="6.34903"
                           zFract="0.24788049"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.5719"
                           xFract="0.28764723"
                           y3="1.48859"
                           yFract="0.28764591"
                           z3="8.67536"
                           zFract="0.34591866"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21604"
                           xFract="0.13600489"
                           y3="0.70383"
                           yFract="0.13600375"
                           z3="6.16435"
                           zFract="0.24783676"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.09973"
                           xFract="0.29780459"
                           y3="4.0426"
                           yFract="0.78116697"
                           z3="9.01335"
                           zFract="0.3522125"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.4838"
                           xFract="0.94884667"
                           y3="4.91035"
                           yFract="0.9488456"
                           z3="10.01266"
                           zFract="0.38082804"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a16" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                  </bondArray>
                  <formula concise="HAu16">
                     <atomArray count="1 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.68909"
                           xFract="0.63627984"
                           y3="3.2928"
                           yFract="0.63628026"
                           z3="6.57315"
                           zFract="0.24960814"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.5475"
                           xFract="0.78106187"
                           y3="1.54218"
                           yFract="0.29800131"
                           z3="9.01534"
                           zFract="0.35229245"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.21623"
                           xFract="0.63874996"
                           y3="0.70329"
                           yFract="0.1358994"
                           z3="6.35049"
                           zFract="0.24794099"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="6.98536"
                           xFract="0.78125748"
                           y3="4.04307"
                           yFract="0.78125779"
                           z3="9.19119"
                           zFract="0.35226259"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71005"
                           xFract="0.13590037"
                           y3="3.30558"
                           yFract="0.63874979"
                           z3="6.35049"
                           zFract="0.24794097"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.57187"
                           xFract="0.28764317"
                           y3="1.48858"
                           yFract="0.28764397"
                           z3="8.67559"
                           zFract="0.34592814"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21651"
                           xFract="0.13605765"
                           y3="0.7041"
                           yFract="0.13605592"
                           z3="6.16571"
                           zFract="0.24789077"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.10059"
                           xFract="0.29800066"
                           y3="4.04206"
                           yFract="0.78106262"
                           z3="9.01534"
                           zFract="0.35229245"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.48363"
                           xFract="0.94882685"
                           y3="4.91026"
                           yFract="0.94882821"
                           z3="10.01219"
                           zFract="0.38080939"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a16" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                  </bondArray>
                  <formula concise="HAu16">
                     <atomArray count="1 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.6895"
                           xFract="0.63632543"
                           y3="3.29304"
                           yFract="0.63632664"
                           z3="6.57545"
                           zFract="0.24970075"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.54753"
                           xFract="0.78104283"
                           y3="1.54243"
                           yFract="0.29804961"
                           z3="9.01824"
                           zFract="0.35241052"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.21718"
                           xFract="0.63904293"
                           y3="0.7019"
                           yFract="0.13563081"
                           z3="6.3523"
                           zFract="0.24801458"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="6.98525"
                           xFract="0.78124579"
                           y3="4.0430"
                           yFract="0.78124426"
                           z3="9.19272"
                           zFract="0.35232549"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70931"
                           xFract="0.13563007"
                           y3="3.3071"
                           yFract="0.63904351"
                           z3="6.3523"
                           zFract="0.24801459"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.57172"
                           xFract="0.2876267"
                           y3="1.48849"
                           yFract="0.28762658"
                           z3="8.67712"
                           zFract="0.34599117"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21528"
                           xFract="0.1359199"
                           y3="0.70339"
                           yFract="0.13591872"
                           z3="6.16781"
                           zFract="0.24798069"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.10082"
                           xFract="0.29804979"
                           y3="4.04195"
                           yFract="0.78104137"
                           z3="9.01824"
                           zFract="0.35241054"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.48362"
                           xFract="0.94882614"
                           y3="4.91025"
                           yFract="0.94882628"
                           z3="10.01124"
                           zFract="0.38077061"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a16" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                  </bondArray>
                  <formula concise="HAu16">
                     <atomArray count="1 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.68999"
                           xFract="0.63638058"
                           y3="3.29332"
                           yFract="0.63638075"
                           z3="6.57814"
                           zFract="0.24980904"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.54756"
                           xFract="0.78101994"
                           y3="1.54272"
                           yFract="0.29810565"
                           z3="9.02161"
                           zFract="0.35254774"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.21829"
                           xFract="0.63938485"
                           y3="0.70028"
                           yFract="0.13531777"
                           z3="6.3544"
                           zFract="0.24809997"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="6.98512"
                           xFract="0.78123074"
                           y3="4.04293"
                           yFract="0.78123074"
                           z3="9.19449"
                           zFract="0.35239824"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70846"
                           xFract="0.13531824"
                           y3="3.30886"
                           yFract="0.6393836"
                           z3="6.3544"
                           zFract="0.24809998"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.57155"
                           xFract="0.28760784"
                           y3="1.48839"
                           yFract="0.28760726"
                           z3="8.6789"
                           zFract="0.34606448"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21385"
                           xFract="0.13575923"
                           y3="0.70257"
                           yFract="0.13576027"
                           z3="6.17025"
                           zFract="0.24808516"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.10109"
                           xFract="0.29810562"
                           y3="4.04184"
                           yFract="0.78102011"
                           z3="9.02161"
                           zFract="0.35254773"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.4836"
                           xFract="0.94882375"
                           y3="4.91024"
                           yFract="0.94882435"
                           z3="10.01014"
                           zFract="0.38072573"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a16" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                  </bondArray>
                  <formula concise="HAu16">
                     <atomArray count="1 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.6898"
                           xFract="0.63635933"
                           y3="3.29321"
                           yFract="0.63635949"
                           z3="6.57992"
                           zFract="0.24988241"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.54741"
                           xFract="0.78101887"
                           y3="1.54247"
                           yFract="0.29805734"
                           z3="9.02475"
                           zFract="0.35267679"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.21797"
                           xFract="0.63924268"
                           y3="0.7012"
                           yFract="0.13549554"
                           z3="6.35489"
                           zFract="0.24811946"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="6.98495"
                           xFract="0.78121189"
                           y3="4.04283"
                           yFract="0.78121141"
                           z3="9.1960"
                           zFract="0.35246051"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.7091"
                           xFract="0.13549574"
                           y3="3.30813"
                           yFract="0.63924254"
                           z3="6.35489"
                           zFract="0.24811946"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.57172"
                           xFract="0.2876267"
                           y3="1.48849"
                           yFract="0.28762658"
                           z3="8.68153"
                           zFract="0.34617138"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21329"
                           xFract="0.13569716"
                           y3="0.70224"
                           yFract="0.13569651"
                           z3="6.1714"
                           zFract="0.24813403"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.1008"
                           xFract="0.29805799"
                           y3="4.04183"
                           yFract="0.78101818"
                           z3="9.02475"
                           zFract="0.35267679"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.48385"
                           xFract="0.94885216"
                           y3="4.91038"
                           yFract="0.9488514"
                           z3="10.01012"
                           zFract="0.38072408"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a16" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                  </bondArray>
                  <formula concise="HAu16">
                     <atomArray count="1 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.68979"
                           xFract="0.63635862"
                           y3="3.2932"
                           yFract="0.63635756"
                           z3="6.57997"
                           zFract="0.2498845"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.5474"
                           xFract="0.78101816"
                           y3="1.54246"
                           yFract="0.29805541"
                           z3="9.02485"
                           zFract="0.35268091"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.21796"
                           xFract="0.63923811"
                           y3="0.70123"
                           yFract="0.13550134"
                           z3="6.35491"
                           zFract="0.24812026"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="6.98494"
                           xFract="0.78121021"
                           y3="4.04283"
                           yFract="0.78121141"
                           z3="9.19605"
                           zFract="0.35246258"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70912"
                           xFract="0.13550198"
                           y3="3.3081"
                           yFract="0.63923674"
                           z3="6.35491"
                           zFract="0.24812027"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.57173"
                           xFract="0.28762837"
                           y3="1.48849"
                           yFract="0.28762658"
                           z3="8.68162"
                           zFract="0.34617503"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21327"
                           xFract="0.13569478"
                           y3="0.70223"
                           yFract="0.13569457"
                           z3="6.17143"
                           zFract="0.24813532"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.10079"
                           xFract="0.29805631"
                           y3="4.04183"
                           yFract="0.78101818"
                           z3="9.02485"
                           zFract="0.3526809"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.48385"
                           xFract="0.9488512"
                           y3="4.91039"
                           yFract="0.94885333"
                           z3="10.01012"
                           zFract="0.38072407"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a16" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                  </bondArray>
                  <formula concise="HAu16">
                     <atomArray count="1 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.68978"
                           xFract="0.63635695"
                           y3="3.2932"
                           yFract="0.63635756"
                           z3="6.58009"
                           zFract="0.24988942"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.5474"
                           xFract="0.78102009"
                           y3="1.54244"
                           yFract="0.29805155"
                           z3="9.02506"
                           zFract="0.35268952"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.21794"
                           xFract="0.63922899"
                           y3="0.70129"
                           yFract="0.13551293"
                           z3="6.35494"
                           zFract="0.24812145"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="6.98493"
                           xFract="0.7812095"
                           y3="4.04282"
                           yFract="0.78120948"
                           z3="9.19615"
                           zFract="0.35246671"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70916"
                           xFract="0.13551349"
                           y3="3.30805"
                           yFract="0.63922708"
                           z3="6.35494"
                           zFract="0.24812147"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.57174"
                           xFract="0.28762908"
                           y3="1.4885"
                           yFract="0.28762851"
                           z3="8.68179"
                           zFract="0.34618194"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21324"
                           xFract="0.13569167"
                           y3="0.70221"
                           yFract="0.13569071"
                           z3="6.17151"
                           zFract="0.24813869"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.10077"
                           xFract="0.29805296"
                           y3="4.04183"
                           yFract="0.78101818"
                           z3="9.02506"
                           zFract="0.35268953"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.48387"
                           xFract="0.94885455"
                           y3="4.91039"
                           yFract="0.94885333"
                           z3="10.01012"
                           zFract="0.38072402"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a16" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                  </bondArray>
                  <formula concise="HAu16">
                     <atomArray count="1 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.68976"
                           xFract="0.63635552"
                           y3="3.29318"
                           yFract="0.63635369"
                           z3="6.58031"
                           zFract="0.24989849"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.54738"
                           xFract="0.78101962"
                           y3="1.54241"
                           yFract="0.29804575"
                           z3="9.02546"
                           zFract="0.35270596"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.21789"
                           xFract="0.63920906"
                           y3="0.70141"
                           yFract="0.13553612"
                           z3="6.3550"
                           zFract="0.24812385"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="6.98491"
                           xFract="0.78120711"
                           y3="4.04281"
                           yFract="0.78120755"
                           z3="9.19634"
                           zFract="0.35247454"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70925"
                           xFract="0.13553724"
                           y3="3.30796"
                           yFract="0.63920969"
                           z3="6.3550"
                           zFract="0.24812382"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.57176"
                           xFract="0.28763147"
                           y3="1.48851"
                           yFract="0.28763045"
                           z3="8.68212"
                           zFract="0.34619536"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21316"
                           xFract="0.13568212"
                           y3="0.70217"
                           yFract="0.13568298"
                           z3="6.17165"
                           zFract="0.24814467"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.10073"
                           xFract="0.29804626"
                           y3="4.04183"
                           yFract="0.78101818"
                           z3="9.02546"
                           zFract="0.35270597"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.4839"
                           xFract="0.94885765"
                           y3="4.91041"
                           yFract="0.9488572"
                           z3="10.01012"
                           zFract="0.38072391"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a16" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                  </bondArray>
                  <formula concise="HAu16">
                     <atomArray count="1 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.68971"
                           xFract="0.63634907"
                           y3="3.29316"
                           yFract="0.63634983"
                           z3="6.58077"
                           zFract="0.24991744"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.54734"
                           xFract="0.7810187"
                           y3="1.54235"
                           yFract="0.29803416"
                           z3="9.02627"
                           zFract="0.35273925"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.21781"
                           xFract="0.63917255"
                           y3="0.70165"
                           yFract="0.1355825"
                           z3="6.35513"
                           zFract="0.24812901"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="6.98487"
                           xFract="0.78120329"
                           y3="4.04278"
                           yFract="0.78120175"
                           z3="9.19673"
                           zFract="0.35249062"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70941"
                           xFract="0.13558233"
                           y3="3.30777"
                           yFract="0.63917297"
                           z3="6.35513"
                           zFract="0.24812901"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.5718"
                           xFract="0.28763529"
                           y3="1.48854"
                           yFract="0.28763624"
                           z3="8.6828"
                           zFract="0.346223"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21302"
                           xFract="0.13566636"
                           y3="0.70209"
                           yFract="0.13566752"
                           z3="6.17195"
                           zFract="0.2481574"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.10065"
                           xFract="0.29803285"
                           y3="4.04183"
                           yFract="0.78101818"
                           z3="9.02627"
                           zFract="0.35273927"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.48396"
                           xFract="0.94886385"
                           y3="4.91045"
                           yFract="0.94886493"
                           z3="10.01012"
                           zFract="0.3807237"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a16" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                  </bondArray>
                  <formula concise="HAu16">
                     <atomArray count="1 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.68961"
                           xFract="0.63633809"
                           y3="3.2931"
                           yFract="0.63633823"
                           z3="6.58168"
                           zFract="0.24995497"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.54726"
                           xFract="0.78101877"
                           y3="1.54221"
                           yFract="0.2980071"
                           z3="9.02788"
                           zFract="0.35280544"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.21765"
                           xFract="0.63910051"
                           y3="0.70212"
                           yFract="0.13567332"
                           z3="6.35538"
                           zFract="0.24813895"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="6.98478"
                           xFract="0.78119303"
                           y3="4.04273"
                           yFract="0.78119209"
                           z3="9.19751"
                           zFract="0.35252279"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70974"
                           xFract="0.1356742"
                           y3="3.30739"
                           yFract="0.63909955"
                           z3="6.35538"
                           zFract="0.24813895"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.57189"
                           xFract="0.28764555"
                           y3="1.48859"
                           yFract="0.28764591"
                           z3="8.68415"
                           zFract="0.34627787"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21273"
                           xFract="0.13563414"
                           y3="0.70192"
                           yFract="0.13563467"
                           z3="6.17253"
                           zFract="0.24818207"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.1005"
                           xFract="0.29800772"
                           y3="4.04183"
                           yFract="0.78101818"
                           z3="9.02788"
                           zFract="0.35280544"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.48409"
                           xFract="0.9488789"
                           y3="4.91052"
                           yFract="0.94887845"
                           z3="10.01011"
                           zFract="0.38072287"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a16" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                  </bondArray>
                  <formula concise="HAu16">
                     <atomArray count="1 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.69037"
                           xFract="0.63642308"
                           y3="3.29354"
                           yFract="0.63642326"
                           z3="6.58236"
                           zFract="0.24998022"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.54625"
                           xFract="0.78074173"
                           y3="1.54333"
                           yFract="0.29822352"
                           z3="9.02934"
                           zFract="0.352866"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.21645"
                           xFract="0.63878779"
                           y3="0.70328"
                           yFract="0.13589747"
                           z3="6.35518"
                           zFract="0.2481321"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="6.98347"
                           xFract="0.78104669"
                           y3="4.04197"
                           yFract="0.78104523"
                           z3="9.19814"
                           zFract="0.35255291"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71014"
                           xFract="0.1358962"
                           y3="3.30578"
                           yFract="0.63878844"
                           z3="6.35518"
                           zFract="0.24813211"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.57242"
                           xFract="0.28770548"
                           y3="1.48889"
                           yFract="0.28770388"
                           z3="8.68776"
                           zFract="0.34642363"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21343"
                           xFract="0.13571292"
                           y3="0.70232"
                           yFract="0.13571196"
                           z3="6.17318"
                           zFract="0.2482063"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.10097"
                           xFract="0.29822412"
                           y3="4.0404"
                           yFract="0.78074186"
                           z3="9.02934"
                           zFract="0.35286599"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.48436"
                           xFract="0.94890874"
                           y3="4.91068"
                           yFract="0.94890937"
                           z3="10.0121"
                           zFract="0.38080328"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a16" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                  </bondArray>
                  <formula concise="HAu16">
                     <atomArray count="1 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.69036"
                           xFract="0.63642236"
                           y3="3.29353"
                           yFract="0.63642133"
                           z3="6.58235"
                           zFract="0.24997985"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.54626"
                           xFract="0.78074437"
                           y3="1.54332"
                           yFract="0.29822159"
                           z3="9.02933"
                           zFract="0.35286559"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.21646"
                           xFract="0.63879042"
                           y3="0.70327"
                           yFract="0.13589554"
                           z3="6.35518"
                           zFract="0.24813209"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="6.98348"
                           xFract="0.7810474"
                           y3="4.04198"
                           yFract="0.78104716"
                           z3="9.19813"
                           zFract="0.35255246"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71014"
                           xFract="0.13589523"
                           y3="3.30579"
                           yFract="0.63879037"
                           z3="6.35518"
                           zFract="0.24813209"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.57241"
                           xFract="0.28770381"
                           y3="1.48889"
                           yFract="0.28770388"
                           z3="8.68773"
                           zFract="0.34642243"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21342"
                           xFract="0.13571125"
                           y3="0.70232"
                           yFract="0.13571196"
                           z3="6.17318"
                           zFract="0.24820633"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.10096"
                           xFract="0.29822148"
                           y3="4.04041"
                           yFract="0.78074379"
                           z3="9.02933"
                           zFract="0.3528656"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.48435"
                           xFract="0.94890802"
                           y3="4.91067"
                           yFract="0.94890744"
                           z3="10.01209"
                           zFract="0.38080291"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a16" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                  </bondArray>
                  <formula concise="HAu16">
                     <atomArray count="1 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.69076"
                           xFract="0.63646725"
                           y3="3.29376"
                           yFract="0.63646577"
                           z3="6.58151"
                           zFract="0.24994419"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.54587"
                           xFract="0.78074063"
                           y3="1.54268"
                           yFract="0.29809792"
                           z3="9.0293"
                           zFract="0.35286626"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.21632"
                           xFract="0.63871691"
                           y3="0.70379"
                           yFract="0.13599602"
                           z3="6.35545"
                           zFract="0.24814272"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="6.98366"
                           xFract="0.78106697"
                           y3="4.04209"
                           yFract="0.78106842"
                           z3="9.19806"
                           zFract="0.35254899"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71052"
                           xFract="0.13599548"
                           y3="3.30541"
                           yFract="0.63871694"
                           z3="6.35545"
                           zFract="0.24814273"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.57198"
                           xFract="0.28765582"
                           y3="1.48864"
                           yFract="0.28765557"
                           z3="8.69087"
                           zFract="0.34655218"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21386"
                           xFract="0.13576091"
                           y3="0.70257"
                           yFract="0.13576027"
                           z3="6.17375"
                           zFract="0.24822816"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.10022"
                           xFract="0.29809845"
                           y3="4.0404"
                           yFract="0.78074186"
                           z3="9.0293"
                           zFract="0.35286623"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.4846"
                           xFract="0.94893644"
                           y3="4.91081"
                           yFract="0.94893449"
                           z3="10.01392"
                           zFract="0.38087686"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a16" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                  </bondArray>
                  <formula concise="HAu16">
                     <atomArray count="1 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="17">0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="17">-0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="17">0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="17">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-33.75619526</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-33.75307362</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-33.75515471</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-5.6048</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1216449E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Au"
                        id="a1"
                        x3="3.00798"
                        xFract="0.3364193"
                        y3="1.74099"
                        yFract="0.33641812"
                        z3="1.46949"
                        zFract="0.05000608"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="5.69076"
                        xFract="0.63646725"
                        y3="3.29376"
                        yFract="0.63646577"
                        z3="6.58151"
                        zFract="0.24994419"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="8.81974"
                        xFract="0.98641789"
                        y3="5.1048"
                        yFract="0.98641991"
                        z3="4.39149"
                        zFract="0.15000608"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="7.47857"
                        xFract="0.83641971"
                        y3="4.32853"
                        yFract="0.83641831"
                        z3="1.83474"
                        zFract="0.05000607"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="5.54587"
                        xFract="0.78074063"
                        y3="1.54268"
                        yFract="0.29809792"
                        z3="9.0293"
                        zFract="0.35286626"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="4.21632"
                        xFract="0.63871691"
                        y3="0.70379"
                        yFract="0.13599602"
                        z3="6.35545"
                        zFract="0.24814272"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="7.33327"
                        xFract="0.98641798"
                        y3="2.51726"
                        yFract="0.48641972"
                        z3="4.20886"
                        zFract="0.15000588"/>
                  <atom elementType="Au"
                        id="a8"
                        x3="6.98366"
                        xFract="0.78106697"
                        y3="4.04209"
                        yFract="0.78106842"
                        z3="9.19806"
                        zFract="0.35254899"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="5.9921"
                        xFract="0.83641981"
                        y3="1.74099"
                        yFract="0.33641812"
                        z3="1.65211"
                        zFract="0.05000587"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="2.71052"
                        xFract="0.13599548"
                        y3="3.30541"
                        yFract="0.63871694"
                        z3="6.35545"
                        zFract="0.24814273"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="5.83563"
                        xFract="0.48641906"
                        y3="5.1048"
                        yFract="0.98641991"
                        z3="4.20886"
                        zFract="0.15000586"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="4.49445"
                        xFract="0.33641921"
                        y3="4.32853"
                        yFract="0.83641831"
                        z3="1.65211"
                        zFract="0.05000587"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="2.57198"
                        xFract="0.28765582"
                        y3="1.48864"
                        yFract="0.28765557"
                        z3="8.69087"
                        zFract="0.34655218"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="1.21386"
                        xFract="0.13576091"
                        y3="0.70257"
                        yFract="0.13576027"
                        z3="6.17375"
                        zFract="0.24822816"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="4.34916"
                        xFract="0.48641916"
                        y3="2.51726"
                        yFract="0.48641972"
                        z3="4.02624"
                        zFract="0.15000606"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="4.10022"
                        xFract="0.29809845"
                        y3="4.0404"
                        yFract="0.78074186"
                        z3="9.0293"
                        zFract="0.35286623"/>
                  <atom elementType="H"
                        id="a17"
                        x3="8.4846"
                        xFract="0.94893644"
                        y3="4.91081"
                        yFract="0.94893449"
                        z3="10.01392"
                        zFract="0.38087686"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
               </bondArray>
               <formula concise="HAu16">
                  <atomArray count="1 16" elementType="H Au"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3151.464800000001</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
