<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <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">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000257698</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.67938"
                        y3="0.06967"
                        z3="2.58827"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.65682"
                        y3="-1.7574"
                        z3="-0.52892"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.43924"
                        y3="-0.2435"
                        z3="-0.19859"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.11214"
                        y3="0.17049"
                        z3="0.38309"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.64554"
                        y3="2.0995"
                        z3="1.4417"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.21046"
                        y3="0.54391"
                        z3="-1.8527"/>
                  <atom elementType="O"
                        id="a7"
                        x3="6.78911"
                        y3="-0.01062"
                        z3="-1.67086"/>
                  <atom elementType="O"
                        id="a8"
                        x3="6.67697"
                        y3="-0.47658"
                        z3="0.43983"/>
                  <atom elementType="N"
                        id="a9"
                        x3="6.17486"
                        y3="-0.19403"
                        z3="-0.63435"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.12369"
                        y3="-1.18365"
                        z3="0.64292"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.18275"
                        y3="-1.01272"
                        z3="1.76523"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.56011"
                        y3="0.25129"
                        z3="0.47071"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.86624"
                        y3="0.96974"
                        z3="1.80401"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.55328"
                        y3="-0.6515"
                        z3="1.17657"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.86236"
                        y3="-1.17764"
                        z3="-1.11504"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.47997"
                        y3="-0.3339"
                        z3="-2.31749"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.76043"
                        y3="-2.37238"
                        z3="-1.38705"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.45418"
                        y3="0.32411"
                        z3="-0.87013"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.09789"
                        y3="2.89967"
                        z3="2.55633"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.93488"
                        y3="0.18337"
                        z3="-0.77324"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.68694"
                        y3="0.38381"
                        z3="-1.94174"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.56112"
                        y3="-0.14065"
                        z3="0.43869"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.07658"
                        y3="0.26115"
                        z3="-1.90031"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.95089"
                        y3="-0.26523"
                        z3="0.48784"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.69299"
                        y3="-0.06228"
                        z3="-0.68364"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.31529"
                        y3="-1.9050"
                        z3="0.90656"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.23373"
                        y3="-1.86437"
                        z3="2.47194"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.98478"
                        y3="0.78774"
                        z3="-0.41179"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.01089"
                        y3="1.23206"
                        z3="2.44947"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.27596"
                        y3="-1.47894"
                        z3="1.25615"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.95824"
                        y3="0.26853"
                        z3="1.64883"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.38214"
                        y3="-0.28229"
                        z3="-2.4316"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.88926"
                        y3="-0.72273"
                        z3="-3.25459"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.83867"
                        y3="0.7017"
                        z3="-2.20233"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.74812"
                        y3="-2.04547"
                        z3="-1.73424"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.32373"
                        y3="-3.02626"
                        z3="-2.15363"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.90008"
                        y3="-2.99008"
                        z3="-0.49226"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.75776"
                        y3="3.6284"
                        z3="2.06985"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.24665"
                        y3="3.39288"
                        z3="3.03277"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.65309"
                        y3="2.27769"
                        z3="3.26629"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.17881"
                        y3="0.63424"
                        z3="-2.87996"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.95849"
                        y3="-0.2941"
                        z3="1.3402"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.68362"
                        y3="0.41335"
                        z3="-2.80063"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.46187"
                        y3="-0.51778"
                        z3="1.42432"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
               </bondArray>
               <formula concise="C16H19NO8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.17309999999975</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H19NO8/c1-16(2)22-8-11-12(25-16)13(15(21-3)23-11)24-14(18)9-4-6-10(7-5-9)17(19)20/h4-7,11-13,15H,8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,19,21,22,23,24,14,20,25,11,10,12,18,13,15,9,6,7,8,5,3,1,4,2/E:(1,2)(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,14.3,18.1,19.1,20.1/rA:44OOOOOO1O1O1NCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s2;s1s10;s4s10;s1s5s12;s3s11;s2s3;s15;s15;s4s6;s5;s18;s20;s20;s21;s22;s9s23s24;s10;s11;s12;s13;s14;s14;s16;s16;s16;s17;s17;s17;s19;s19;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27481.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000257698.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000257698</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 2 3 3 4 4 5 5 6 7 8 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 17 17 18 19 19 19 20 20 21 21 22 22 23 23 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">11 13 10 15 14 15 12 18 13 19 18 9 9 25 11 12 26 14 27 13 28 29 30 31 16 17 32 33 34 35 36 37 20 38 39 40 21 22 23 41 24 42 25 43 25 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.4499 1.4444 1.4095 1.4605 1.4389 1.4301 1.4529 1.3838 1.4195 1.4447 1.2064 1.2187 1.2189 1.4885 1.5525 1.5512 1.1151 1.5347 1.1079 1.5452 1.1167 1.1032 1.1015 1.1106 1.5179 1.5192 1.1049 1.094 1.102 1.0968 1.0981 1.0962 1.4905 1.0969 1.0931 1.0951 1.404 1.4021 1.3957 1.096 1.3962 1.0952 1.4017 1.0965 1.4015 1.0963</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="83">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">11 10 14 12 13 7 7 8 2 2 2 11 11 12 1 1 1 10 10 14 4 4 4 10 10 13 1 1 1 5 5 12 3 3 3 11 11 30 2 2 2 3 3 16 15 15 15 32 32 33 15 15 15 35 35 36 4 4 6 5 5 5 38 38 39 18 18 21 20 20 23 20 20 24 21 21 25 22 22 25 9 9 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 2 3 4 5 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">13 15 15 18 19 8 25 25 11 12 26 12 26 26 10 14 27 14 27 27 10 13 28 13 28 28 5 12 29 12 29 29 11 30 31 30 31 31 3 16 17 16 17 17 32 33 34 33 34 34 35 36 37 36 37 37 6 20 20 38 39 40 39 40 40 21 22 22 23 41 41 24 42 42 25 43 43 25 44 44 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">110.6346 118.9657 117.334 117.1492 114.5685 125.223 117.4048 117.3722 112.8178 114.9405 101.9734 103.0758 113.2562 111.1782 104.8156 110.6127 103.1637 110.9657 114.0726 112.6135 108.5018 105.9824 110.9826 105.2085 113.2011 112.5331 108.9938 106.8757 105.4842 104.9861 112.6902 117.5039 111.2552 109.5146 101.5594 112.4202 110.9461 110.6307 109.5775 109.3073 104.3371 104.2516 112.9523 116.3746 110.982 112.7522 110.952 107.448 106.8766 107.5621 110.7704 110.9887 111.8579 108.3375 108.1564 106.5552 122.1649 109.7059 128.1284 102.3652 110.0198 110.1419 111.2255 111.0932 111.6246 117.6809 121.4471 120.8718 119.7426 119.7846 120.4728 119.7115 119.8752 120.4132 118.94 120.976 120.084 118.9932 120.969 120.0378 119.1395 119.1197 121.7408</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="115">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">13 13 13 11 11 11 15 15 15 10 10 10 15 15 15 14 14 14 18 18 18 12 12 19 19 19 13 13 13 7 7 8 8 2 2 2 12 12 12 26 26 26 2 2 2 11 11 11 26 26 26 1 1 1 10 10 10 27 27 27 4 4 4 10 10 10 28 28 28 2 2 2 3 3 3 17 17 17 2 2 2 3 3 3 16 16 16 4 4 6 6 18 18 22 22 18 18 21 21 20 20 41 41 20 20 42 42 21 21 43 43 22 22 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">11 11 11 13 13 13 10 10 10 15 15 15 14 14 14 15 15 15 12 12 12 18 18 13 13 13 19 19 19 25 25 25 25 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">10 14 27 5 12 29 11 12 26 3 16 17 11 30 31 2 16 17 10 13 28 6 20 1 12 29 38 39 40 23 24 23 24 1 14 27 1 14 27 1 14 27 4 13 28 4 13 28 4 13 28 3 30 31 3 30 31 3 30 31 1 5 29 1 5 29 1 5 29 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 21 22 21 22 23 41 23 41 24 42 24 42 25 43 25 43 25 44 25 44 9 24 9 24 9 23 9 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">28.1106 -91.5535 147.7914 99.363 -13.6039 -139.3932 51.2773 -66.5202 173.0882 -11.2958 102.3731 -132.5003 58.3341 -66.5579 176.4388 -45.7027 -162.6003 70.1481 104.2084 -143.235 -20.7703 1.5107 -178.8006 63.3779 177.5803 -53.3624 -173.8211 67.8617 -55.6022 0.0342 -179.9794 -179.9781 0.0082 -155.0536 -35.6259 92.8498 -30.4862 88.9415 -142.5829 89.7459 -150.8264 -22.3508 -101.4287 145.5012 22.2308 135.4043 22.3341 -100.9363 13.7561 -99.314 137.4156 101.6181 -135.1366 -10.6611 -14.2748 108.9704 -126.5541 -143.5318 -20.2865 104.189 -121.3932 122.9301 -3.1977 -6.5625 -122.2393 111.6329 117.1337 1.457 -124.6708 -4.4484 116.1531 -123.1199 112.6365 -126.762 -6.035 -122.2612 -1.6597 119.0673 173.9732 -65.6359 53.2275 55.0375 175.4284 -65.7082 -65.5196 54.8713 173.7347 -176.5457 3.5949 3.1192 -176.7402 -179.9245 0.0027 -0.0643 179.8629 179.9115 -0.1061 0.0565 -179.9611 0.0244 -179.9987 -179.9024 0.0746 -0.0091 179.9978 -179.9915 0.0155 -179.9911 0.023 0.0318 -179.9542 179.9834 -0.0307 -0.0235 179.9625</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">254</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 17766 NPrTT= 91533 LenC2= 14397 LenP2D= 44818.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 288 RedAO= T EigKep= 5.67D-04 NBF= 288</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 19 out of a maximum of 254</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="126">0.00097 0.00246 0.00346 0.00512 0.00522 0.00871 0.00984 0.01040 0.01405 0.01603 0.01704 0.01714 0.01854 0.02053 0.02075 0.02086 0.02099 0.02104 0.02113 0.02115 0.02309 0.03034 0.03559 0.04277 0.04584 0.05025 0.05237 0.05443 0.05591 0.05634 0.05720 0.05804 0.05851 0.05883 0.05939 0.06247 0.06382 0.06665 0.07025 0.07247 0.08249 0.09094 0.09417 0.10022 0.10095 0.10482 0.10584 0.11513 0.12338 0.12758 0.14854 0.15420 0.15799 0.15884 0.15990 0.16000 0.16001 0.16001 0.16004 0.16109 0.16143 0.16222 0.16305 0.16434 0.16775 0.17718 0.19457 0.20672 0.21986 0.22156 0.22864 0.23898 0.23960 0.24811 0.24999 0.25000 0.25002 0.25064 0.25260 0.25508 0.26383 0.27350 0.27684 0.30032 0.30743 0.31789 0.32073 0.32175 0.32597 0.32830 0.33066 0.33312 0.33440 0.33552 0.33684 0.33858 0.33903 0.34036 0.34044 0.34082 0.34111 0.34132 0.34227 0.34234 0.34353 0.34436 0.34805 0.35687 0.36856 0.37330 0.37353 0.37825 0.39162 0.39921 0.41591 0.41848 0.42524 0.44066 0.45205 0.45515 0.45670 0.46599 0.49780 0.75412 0.95903 1.00954</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.08696657D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00144680 0.00000186 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000178 0.00000054 0.00000054</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="244">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="244">2.80264 2.80069 2.74968 2.85444 2.79143 2.77316 2.80263 2.64377 2.72583 2.78216 2.36724 2.43824 2.43868 2.81222 2.94054 2.94261 2.08452 2.92587 2.08292 2.91192 2.07810 2.09448 2.09297 2.08010 2.89139 2.90266 2.08094 2.08419 2.08569 2.08531 2.08406 2.08425 2.82779 2.07887 2.09672 2.08863 2.68210 2.68201 2.65749 2.06781 2.65943 2.06448 2.66911 2.06504 2.66863 2.06512 1.89472 2.01742 1.99242 2.04981 1.97464 2.16802 2.05760 2.05757 1.98750 2.04844 1.81770 1.80067 1.92188 1.88634 1.80991 1.99463 1.83529 1.92132 1.96134 1.93751 1.91688 1.89983 1.91681 1.84173 1.96589 1.92055 1.96121 1.86366 1.84302 1.87578 1.93873 1.98176 1.93995 1.92923 1.82766 1.93466 1.92302 1.90635 1.91458 1.90744 1.84186 1.85380 1.97452 1.97151 1.94217 1.90996 1.91764 1.88811 1.90270 1.90265 1.92064 1.90521 1.95262 1.90143 1.90608 1.87675 2.16325 1.94486 2.17507 1.84424 1.93479 1.93455 1.91540 1.92435 1.90979 2.05455 2.13043 2.09820 2.09934 2.07085 2.11299 2.09578 2.08284 2.10455 2.06697 2.12935 2.08687 2.06979 2.12797 2.08542 2.07392 2.07298 2.13628 0.57112 -1.52066 2.63345 1.74824 -0.30420 -2.41879 0.91711 -1.18852 3.01083 -0.11793 1.90794 -2.25034 1.08290 -1.07316 -3.12418 -0.89027 -2.94979 1.16098 1.94335 -2.33146 -0.22780 0.02980 -3.11425 1.16134 -3.07660 -0.89904 3.10953 1.03545 -1.08901 -0.00074 3.14010 3.14067 -0.00168 -2.84078 -0.69974 1.46951 -0.60141 1.53962 -2.57431 1.40848 -2.73367 -0.56441 -1.61630 2.62185 0.52612 2.46602 0.42098 -1.67475 0.43076 -1.61427 2.57318 1.78623 -2.34399 -0.23175 -0.24196 1.91101 -2.25993 -2.42492 -0.27195 1.84029 -2.14508 2.03020 -0.12120 -0.08855 -2.19645 1.93534 2.03676 -0.07115 -2.22255 -1.01481 1.07090 -3.12380 1.04943 3.13514 -1.05956 -3.05948 -0.97377 1.11472 -3.08420 -0.99830 1.07672 1.10561 -3.09168 -1.01666 -1.00124 1.08465 -3.12351 -3.11732 0.02712 0.02180 -3.11694 -3.13910 0.00159 -0.00030 3.14039 3.13812 -0.00113 -0.00056 -3.13980 0.00073 -3.14145 -3.13994 0.00107 0.00094 -3.14002 3.14015 -0.00081 3.14048 -0.00033 -0.00054 -3.14135 -3.14132 -0.00051 -0.00033 3.14048</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000090 0.000019 0.007808 0.001447</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.861118e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 2 3 3 4 4 5 5 6 7 8 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 17 17 18 19 19 19 20 20 21 21 22 22 23 23 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">11 13 10 15 14 15 12 18 13 19 18 9 9 25 11 12 26 14 27 13 28 29 30 31 16 17 32 33 34 35 36 37 20 38 39 40 21 22 23 41 24 42 25 43 25 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.4831 1.4821 1.4551 1.5105 1.4772 1.4675 1.4831 1.399 1.4424 1.4723 1.2527 1.2903 1.2905 1.4882 1.5561 1.5572 1.1031 1.5483 1.1022 1.5409 1.0997 1.1084 1.1076 1.1007 1.5301 1.536 1.1012 1.1029 1.1037 1.1035 1.1028 1.1029 1.4964 1.1001 1.1095 1.1053 1.4193 1.4193 1.4063 1.0942 1.4073 1.0925 1.4124 1.0928 1.4122 1.0928</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="83">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">11 10 14 12 13 7 7 8 2 2 2 11 11 12 1 1 1 10 10 14 4 4 4 10 10 13 1 1 1 5 5 12 3 3 3 11 11 30 2 2 2 3 3 16 15 15 15 32 32 33 15 15 15 35 35 36 4 4 6 5 5 5 38 38 39 18 18 21 20 20 23 20 20 24 21 21 25 22 22 25 9 9 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 2 3 4 5 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">13 15 15 18 19 8 25 25 11 12 26 12 26 26 10 14 27 14 27 27 10 13 28 13 28 28 5 12 29 12 29 29 11 30 31 30 31 31 3 16 17 16 17 17 32 33 34 33 34 34 35 36 37 36 37 37 6 20 20 38 39 40 39 40 40 21 22 22 23 41 41 24 42 42 25 43 43 25 44 44 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">108.5593 115.5897 114.1572 117.4452 113.1385 124.2183 117.8918 117.8899 113.8754 117.367 104.1463 103.1708 110.1155 108.079 103.7 114.2838 105.1546 110.0833 112.3766 111.011 109.8292 108.8524 109.8251 105.5234 112.6372 110.0393 112.3693 106.7797 105.5974 107.4741 111.0813 113.5466 111.1509 110.537 104.7175 110.8476 110.1809 109.2259 109.6973 109.2882 105.5307 106.2152 113.1314 112.959 111.2779 109.4326 109.8725 108.1809 109.0165 109.014 110.0447 109.1608 111.877 108.9441 109.2106 107.5298 123.9451 111.4325 124.6223 105.667 110.8552 110.8413 109.7444 110.257 109.4232 117.7172 122.0648 120.2178 120.2836 118.6511 121.0653 120.0796 119.3382 120.5821 118.4285 122.0029 119.5686 118.5904 121.9235 119.486 118.8268 118.7731 122.4001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="114">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">13 13 13 11 11 11 15 15 15 10 10 10 15 15 15 14 14 14 18 18 18 12 12 19 19 19 13 13 13 7 7 8 8 2 2 2 12 12 12 26 26 26 2 2 2 11 11 11 26 26 26 1 1 1 10 10 10 27 27 27 4 4 4 10 10 10 28 28 28 2 2 2 3 3 3 17 17 17 2 2 2 3 3 3 16 16 16 4 4 6 6 18 18 22 22 18 18 21 21 20 20 41 41 20 20 42 42 21 21 43 43 22 22 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">11 11 11 13 13 13 10 10 10 15 15 15 14 14 14 15 15 15 12 12 12 18 18 13 13 13 19 19 19 25 25 25 25 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">10 14 27 5 12 29 11 12 26 3 16 17 11 30 31 2 16 17 10 13 28 6 20 1 12 29 38 39 40 23 24 23 24 1 14 27 1 14 27 1 14 27 4 13 28 4 13 28 4 13 28 3 30 31 3 30 31 3 30 31 1 5 29 1 5 29 1 5 29 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 21 22 21 22 23 41 23 41 24 42 24 42 25 43 25 43 25 44 25 44 9 24 9 24 9 23 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">32.7226 -87.1277 150.8857 100.1671 -17.4295 -138.5867 52.5463 -68.097 172.5079 -6.7567 109.3169 -128.935 62.0457 -61.4878 -179.0022 -51.0089 -169.0104 66.5195 111.3457 -133.5825 -13.0519 1.7072 -178.4332 66.5401 -176.2764 -51.511 178.1629 59.3267 -62.3955 -0.0423 179.9145 179.9472 -0.096 -162.7647 -40.0924 84.1968 -34.4583 88.214 -147.4969 80.7002 -156.6275 -32.3384 -92.6073 150.2207 30.1442 141.2925 24.1205 -95.956 24.6809 -92.4911 147.4324 102.3433 -134.3008 -13.2781 -13.8633 109.4926 -129.4846 -138.9375 -15.5816 105.4411 -122.9039 116.3222 -6.944 -5.0733 -125.8473 110.8866 116.6976 -4.0764 -127.3425 -58.1444 61.3583 -178.9804 60.1279 179.6306 -60.708 -175.2953 -55.7927 63.8687 -176.7114 -57.1984 61.6917 63.3468 -177.1403 -58.2501 -57.367 62.146 -178.9638 -178.6095 1.5538 1.249 -178.5877 -179.857 0.0913 -0.0171 179.9312 179.8008 -0.0645 -0.032 -179.8973 0.0418 -179.9919 -179.9052 0.0612 0.054 -179.9101 179.9176 -0.0465 179.9361 -0.0191 -0.0311 -179.9862 -179.9841 -0.029 -0.0191</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.679382"
                                 y3="0.069668"
                                 z3="2.588267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.656823"
                                 y3="-1.757403"
                                 z3="-0.528918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.439244"
                                 y3="-0.243503"
                                 z3="-0.198585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.112139"
                                 y3="0.170485"
                                 z3="0.383094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.645539"
                                 y3="2.099498"
                                 z3="1.441704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.210455"
                                 y3="0.543909"
                                 z3="-1.852698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.789105"
                                 y3="-0.010619"
                                 z3="-1.670864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.676967"
                                 y3="-0.476577"
                                 z3="0.43983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="6.17486"
                                 y3="-0.194031"
                                 z3="-0.634354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.123692"
                                 y3="-1.183645"
                                 z3="0.642918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.182747"
                                 y3="-1.012717"
                                 z3="1.765226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.560111"
                                 y3="0.251289"
                                 z3="0.470707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.866236"
                                 y3="0.96974"
                                 z3="1.804013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.553283"
                                 y3="-0.651503"
                                 z3="1.176566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.86236"
                                 y3="-1.17764"
                                 z3="-1.11504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.47997"
                                 y3="-0.333895"
                                 z3="-2.317486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.760427"
                                 y3="-2.372379"
                                 z3="-1.387047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.454179"
                                 y3="0.324111"
                                 z3="-0.870134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.097888"
                                 y3="2.899674"
                                 z3="2.556334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.934875"
                                 y3="0.183372"
                                 z3="-0.773235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.686943"
                                 y3="0.383812"
                                 z3="-1.941739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.561121"
                                 y3="-0.140646"
                                 z3="0.438687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.076576"
                                 y3="0.261145"
                                 z3="-1.900313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.950893"
                                 y3="-0.265229"
                                 z3="0.48784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.692987"
                                 y3="-0.062284"
                                 z3="-0.683635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.315291"
                                 y3="-1.904998"
                                 z3="0.906564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.233729"
                                 y3="-1.864367"
                                 z3="2.471944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.984782"
                                 y3="0.787743"
                                 z3="-0.41179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.010893"
                                 y3="1.232059"
                                 z3="2.449474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.275963"
                                 y3="-1.478936"
                                 z3="1.256148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.958241"
                                 y3="0.268532"
                                 z3="1.648825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.382142"
                                 y3="-0.28229"
                                 z3="-2.431604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.889261"
                                 y3="-0.722728"
                                 z3="-3.25459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.838674"
                                 y3="0.701696"
                                 z3="-2.202325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.748118"
                                 y3="-2.045471"
                                 z3="-1.734237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.323731"
                                 y3="-3.026258"
                                 z3="-2.153631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.900081"
                                 y3="-2.990083"
                                 z3="-0.49226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.757762"
                                 y3="3.628395"
                                 z3="2.069854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.246647"
                                 y3="3.392879"
                                 z3="3.032774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.653087"
                                 y3="2.277687"
                                 z3="3.266291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.178806"
                                 y3="0.63424"
                                 z3="-2.87996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.958493"
                                 y3="-0.294101"
                                 z3="1.340198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.683623"
                                 y3="0.413352"
                                 z3="-2.800628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.461873"
                                 y3="-0.517778"
                                 z3="1.424317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                        </bondArray>
                        <formula concise="C16H19NO8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.17309999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H19NO8/c1-16(2)22-8-11-12(25-16)13(15(21-3)23-11)24-14(18)9-4-6-10(7-5-9)17(19)20/h4-7,11-13,15H,8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,19,21,22,23,24,14,20,25,11,10,12,18,13,15,9,6,7,8,5,3,1,4,2/E:(1,2)(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,14.3,18.1,19.1,20.1/rA:44OOOOOO1O1O1NCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s2;s1s10;s4s10;s1s5s12;s3s11;s2s3;s15;s15;s4s6;s5;s18;s20;s20;s21;s22;s9s23s24;s10;s11;s12;s13;s14;s14;s16;s16;s16;s17;s17;s17;s19;s19;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 3.613245 0.000000 3.310851 2.361787 0.000000 3.385807 3.320231 4.385610 0.000000 2.331515 4.331185 3.376030 3.355572 0.000000 5.103202 3.610145 4.608553 2.268893 4.382074 0.000000 10.382624 9.673720 11.326856 7.202688 10.156435 7.023845 0.000000 9.615375 9.470936 11.136967 6.820108 9.723633 7.330325 2.164422 0.000000 9.426156 8.969608 10.623161 6.379219 9.347178 6.542260 1.218725 1.218940 0.000000 2.379909 1.409477 2.637001 2.438754 3.418978 3.587899 9.282647 8.831353 8.454391 0.000000 1.449941 2.468653 2.455001 3.569158 3.174766 4.934266 10.594751 9.962835 9.695001 1.552543 0.000000 2.402044 2.497373 2.997028 1.452869 2.353055 2.702852 8.623476 8.269232 7.826190 1.551230 2.430316 0.000000 1.444434 3.674902 3.478897 2.394718 1.419484 4.036642 9.378209 8.771496 8.482878 2.459978 2.380093 1.545183 0.000000 2.454484 2.779973 1.438926 4.585741 3.358242 5.428223 11.711889 11.255749 10.889525 2.543790 1.534720 3.205051 3.200366 0.000000 4.082854 1.460474 1.430139 4.257465 4.330961 4.104178 10.729613 10.676447 10.096749 2.472533 2.963951 3.139551 4.137224 2.450643 0.000000 4.987005 2.429593 2.327685 4.346242 4.555127 3.417060 10.294490 10.525518 9.801441 3.365346 4.149419 3.435450 4.614147 3.668961 1.517895 0.000000 5.108568 2.353663 2.459210 5.586245 5.698444 5.424372 11.791953 11.736504 11.175520 3.533584 3.778172 4.536177 5.452427 3.094581 1.519182 2.580834 0.000000 4.673808 3.758652 4.971796 1.383798 4.254979 1.206433 6.394099 6.409384 5.748935 3.347846 4.686092 2.420851 3.598920 5.496861 4.576871 4.243269 5.893248 0.000000 2.860962 5.603721 4.389576 4.591965 1.444750 5.772908 11.139643 10.555873 10.282770 4.613427 3.992475 3.705205 2.409896 4.078332 5.539666 5.861406 6.790348 5.566991 0.000000 5.709991 4.990991 6.414190 2.351070 5.436698 2.428512 4.940336 4.939078 4.259013 4.510675 5.836477 3.710382 4.659295 6.826048 5.964656 5.654452 7.192753 1.490523 6.617630 0.000000 7.029729 5.927622 7.363060 3.644889 6.544206 2.903184 4.129974 4.725720 3.769446 5.681512 7.081324 4.886197 5.924982 7.950885 6.783431 6.219896 7.960376 2.477324 7.747677 1.403989 0.000000 5.668139 5.547711 7.030064 2.691879 5.756179 3.660696 4.726834 4.129533 3.770063 4.803856 5.959214 4.139951 4.764301 7.170787 6.689584 6.642937 7.868863 2.523532 6.764049 1.402115 2.440761 0.000000 8.113383 7.161978 8.698835 4.771530 7.728871 4.296610 2.735748 3.575267 2.492515 6.855565 8.231444 6.115069 7.038548 9.207311 8.106384 7.591409 9.235340 3.766563 8.848529 2.421412 1.395652 2.815841 0.000000 6.963081 6.849985 8.418198 4.087670 7.072108 4.842483 3.574951 2.734676 2.492071 6.145577 7.285552 5.535183 6.090685 8.540759 8.027991 7.943066 9.156548 3.797160 7.998787 2.419893 2.814548 1.396210 2.448702 0.000000 8.066882 7.544340 9.146899 4.927609 7.940046 5.077196 2.317542 2.317324 1.488534 7.034508 8.302254 6.366480 7.090619 9.449923 8.638524 8.339093 9.756965 4.260467 8.942501 2.770480 2.409573 2.410519 1.401740 1.401515 0.000000 2.930559 1.970305 3.706886 2.455448 4.253460 3.851147 8.712809 8.132307 7.836083 1.115066 2.240727 2.213477 3.061548 3.482634 3.332190 4.189117 4.165100 3.355087 5.383704 4.212671 5.419350 4.284672 6.453136 5.531443 6.482571 0.000000 2.015272 3.057685 3.348461 4.271796 4.137582 5.800216 11.002565 10.211628 10.047918 2.245195 1.107862 3.358861 3.216882 2.211395 3.705837 5.034046 4.180992 5.436873 4.766724 6.437304 7.719408 6.378529 8.779236 7.623169 8.719978 2.476382 0.000000 3.162031 2.634981 2.670825 2.125944 2.364898 2.298675 8.899648 8.794865 8.221507 2.240106 3.068579 1.116660 2.226423 3.345370 2.807595 2.669333 4.317604 2.524592 3.809070 3.982414 4.932435 4.717038 6.263630 6.095106 6.737139 3.071991 4.112114 0.000000 2.038203 4.529546 4.576362 2.490908 2.107159 4.429778 8.908502 8.127810 7.948508 3.215213 3.197525 2.275757 1.103197 4.209112 5.161712 5.592179 6.462962 3.740401 2.673557 4.490339 5.803126 4.322831 6.763554 5.541588 6.635205 3.509182 3.811740 3.054948 0.000000 3.303778 3.181807 2.083901 5.490710 4.445082 6.278232 12.501569 12.022630 11.676743 3.224912 2.204104 4.173506 4.233487 1.101474 2.776974 4.160237 2.837340 6.372329 5.060308 7.673190 8.780899 7.992443 10.023029 9.338001 10.254249 3.998832 2.407787 4.330326 5.192720 0.000000 2.472913 3.760785 1.986067 5.009630 2.957013 5.905757 12.210586 11.721558 11.374217 3.339960 2.192607 3.596602 3.174314 1.110623 3.306254 4.275491 4.028655 5.970137 3.347745 7.306755 8.447146 7.627101 9.706923 9.000303 9.934587 4.306538 2.863691 3.654747 4.141374 1.819007 0.000000 5.040965 2.423143 3.036371 3.644234 4.554647 2.394569 9.206753 9.505279 8.744151 3.214331 4.334498 3.063307 4.446818 4.227181 2.173945 1.104949 3.334038 3.294029 5.959590 4.647974 5.136077 5.717909 6.503278 6.973577 7.291176 3.861958 5.222351 2.320025 5.291361 4.837941 4.856912 0.000000 6.019192 3.165240 3.141863 5.319514 5.618450 4.135612 10.818632 11.196183 10.413054 4.303516 5.077579 4.500165 5.704958 4.481199 2.187543 1.094017 2.639696 5.064284 6.893106 6.395209 6.796651 7.455638 8.139818 8.699604 8.983372 5.033715 5.875904 3.740331 6.681507 4.779283 5.115544 1.772766 0.000000 4.969224 3.200661 2.295443 4.566579 4.081221 3.648439 10.664874 10.906329 10.175054 3.819827 4.371603 3.541160 4.473601 3.709275 2.171325 1.101989 3.311230 4.510642 5.293837 5.970329 6.538550 6.974372 7.933251 8.297547 8.699386 4.777814 5.366510 2.578824 5.469631 4.333819 4.033908 1.772649 1.771667 0.000000 5.707451 3.330448 2.705267 6.415435 6.073991 6.114297 12.701441 12.711048 12.115898 4.419284 4.460263 5.260826 6.056378 3.441446 2.166245 2.900718 1.096788 6.695527 7.063086 8.057273 8.780360 8.797352 10.093199 10.108299 10.679582 5.161736 4.903765 4.892716 7.119476 3.079983 4.174161 3.863279 2.741618 3.378167 0.000000 5.896969 2.651088 3.402833 5.864439 6.481986 5.454878 11.524854 11.586297 10.979532 4.007004 4.551223 5.026635 6.137608 4.096629 2.170005 2.826234 1.098140 5.975011 7.668320 7.167801 7.798912 7.902408 9.024209 9.114277 9.604542 4.435395 4.892243 4.801177 7.092019 3.863618 5.071185 3.372892 2.589812 3.759693 1.779526 0.000000 4.876805 2.559893 2.800414 5.803432 5.892963 6.027643 12.120371 11.883373 11.423328 3.501454 3.457666 4.752809 5.491565 2.893822 2.179374 3.521860 1.096223 6.308310 6.872486 7.540981 8.428944 8.040864 9.650568 9.312635 10.031729 3.998104 3.581965 4.772569 6.450276 2.341321 3.899513 4.175310 3.713909 4.204776 1.775941 1.758875 0.000000 3.754490 6.080502 4.538924 5.300271 1.992270 6.122406 11.767404 11.330990 10.980923 5.278452 4.686508 4.334949 3.273681 4.443911 5.766495 5.918248 6.997485 6.107558 1.096873 7.235845 8.255569 7.536223 9.406245 8.779888 9.623823 6.159330 5.532334 4.167891 3.664946 5.389980 3.592645 6.119552 6.877446 5.179153 7.115151 7.902060 7.188433 0.000000 3.380618 6.275293 5.335957 4.686230 2.088888 6.010869 10.740243 10.066128 9.860808 5.164407 4.678914 4.111582 2.743386 5.012295 6.380010 6.635903 7.687139 5.651946 1.093095 6.501674 7.624997 6.506129 8.609661 7.633344 8.596998 5.784090 5.378429 4.326699 2.556652 6.005642 4.362293 6.586703 7.692031 6.097809 8.034945 8.509900 7.759432 1.807250 0.000000 2.506624 5.628331 4.356582 5.029059 2.091894 6.407944 11.775025 11.058249 10.858774 4.604558 3.647078 4.037589 2.653643 3.709105 5.583829 6.166757 6.671047 6.147854 1.095058 7.206195 8.420589 7.242932 9.513566 8.485678 9.525457 5.341204 4.238332 4.304818 2.956639 4.559234 2.890731 6.374542 7.181933 5.694203 6.934272 7.612959 6.590228 1.807438 1.810043 0.000000 7.336364 5.884782 7.194358 4.013853 6.640637 2.602306 4.809638 5.699857 4.658028 5.850373 7.282614 5.035188 6.197945 7.964268 6.549316 5.768484 7.708534 2.666443 7.907527 2.168196 1.095982 3.429290 2.168050 3.910424 3.410293 5.744058 8.011333 4.842612 6.239746 8.783307 8.460560 4.673681 6.229217 6.055890 8.445689 7.497319 8.303461 8.289057 7.883854 8.630660 0.000000 4.816626 5.189989 6.580384 2.327962 5.190061 3.949833 5.699269 4.807074 4.656890 4.235767 5.208590 3.665247 4.054747 6.523629 6.378963 6.554168 7.543275 2.744215 6.102964 2.166827 3.429477 1.095185 3.910944 2.167258 3.409853 3.674328 5.541277 4.448513 3.518083 7.331320 6.946439 5.750456 7.449297 6.866457 8.480053 7.690115 7.593830 6.970936 5.843102 6.466356 4.326672 0.000000 9.130835 7.984672 9.509405 5.761458 8.634644 4.986744 2.426762 3.907168 2.699156 7.794097 9.206545 7.050682 8.025767 10.112983 8.854733 8.211946 9.947291 4.650050 9.768866 3.423277 2.173774 3.912172 1.096467 3.436770 2.169787 7.423273 9.781231 7.093260 7.788541 10.919320 10.619988 7.109510 8.659740 8.548138 10.770526 9.663434 10.428773 10.262313 9.535974 10.477785 2.515789 5.007321 0.000000 7.259297 7.485161 9.052012 4.741248 7.574018 5.804882 3.905556 2.424367 2.697640 6.665105 7.668207 6.145334 6.511670 9.019551 8.727921 8.781103 9.818051 4.694134 8.373197 3.421486 3.910700 2.174064 3.436326 1.096299 2.168951 5.963897 7.882456 6.828985 5.836441 9.786601 9.455540 7.859015 9.574738 9.139952 10.796028 9.812289 9.870752 9.228752 7.929982 8.778386 5.006630 2.514760 4.332013 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4609091 0.0942696 0.0865182</array>
                  </module>
               </module>
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14743.7353 -1237.2479 -2041.1163 50.0859 797.9553 -262.6344 -219.2647 696.8626 -220.3840 -2107.5834 -2339.3526 -489.4648 -37.4190 163.6670 -73.1001</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.829027"
                                 y3="0.062489"
                                 z3="2.68718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.642298"
                                 y3="-1.871891"
                                 z3="-0.469301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.395212"
                                 y3="-0.185639"
                                 z3="-0.354191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.126504"
                                 y3="0.123376"
                                 z3="0.48889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.616276"
                                 y3="2.194314"
                                 z3="1.54071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.198084"
                                 y3="0.847124"
                                 z3="-1.737042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.812075"
                                 y3="0.078152"
                                 z3="-1.888342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.767259"
                                 y3="-0.666421"
                                 z3="0.267221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="6.190122"
                                 y3="-0.224992"
                                 z3="-0.799283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.22024"
                                 y3="-1.19578"
                                 z3="0.74806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.366687"
                                 y3="-0.978115"
                                 z3="1.77744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.601896"
                                 y3="0.225638"
                                 z3="0.59982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.952969"
                                 y3="0.966231"
                                 z3="1.904698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.668995"
                                 y3="-0.572347"
                                 z3="1.044919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.830536"
                                 y3="-1.262757"
                                 z3="-1.175465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.363708"
                                 y3="-0.607724"
                                 z3="-2.477033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.810705"
                                 y3="-2.42263"
                                 z3="-1.406401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.451611"
                                 y3="0.448772"
                                 z3="-0.742841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.931797"
                                 y3="3.046689"
                                 z3="2.698917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.936236"
                                 y3="0.263306"
                                 z3="-0.716083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.663023"
                                 y3="0.585307"
                                 z3="-1.891895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.614595"
                                 y3="-0.219851"
                                 z3="0.433124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.060098"
                                 y3="0.428579"
                                 z3="-1.927282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.012317"
                                 y3="-0.382343"
                                 z3="0.410851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.712039"
                                 y3="-0.054379"
                                 z3="-0.771132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.45015"
                                 y3="-1.861473"
                                 z3="1.173024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.531052"
                                 y3="-1.861712"
                                 z3="2.41553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.003778"
                                 y3="0.774006"
                                 z3="-0.264523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.074967"
                                 y3="1.163932"
                                 z3="2.551592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.414117"
                                 y3="-1.39089"
                                 z3="1.083089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.098346"
                                 y3="0.330424"
                                 z3="1.505671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.600646"
                                 y3="0.162736"
                                 z3="-2.285366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.921221"
                                 y3="-1.374041"
                                 z3="-3.135338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.222201"
                                 y3="-0.143305"
                                 z3="-2.992262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.687993"
                                 y3="-2.068991"
                                 z3="-1.974748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.305069"
                                 y3="-3.214229"
                                 z3="-1.98429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.149612"
                                 y3="-2.869566"
                                 z3="-0.456735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.397798"
                                 y3="3.952308"
                                 z3="2.283111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.009156"
                                 y3="3.31979"
                                 z3="3.251386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.632697"
                                 y3="2.535684"
                                 z3="3.383899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.114019"
                                 y3="0.954675"
                                 z3="-2.7634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.040763"
                                 y3="-0.464885"
                                 z3="1.329885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.647352"
                                 y3="0.667934"
                                 z3="-2.81722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.564834"
                                 y3="-0.7533"
                                 z3="1.277658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                        </bondArray>
                        <formula concise="C16H19NO8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.17309999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H19NO8/c1-16(2)22-8-11-12(25-16)13(15(21-3)23-11)24-14(18)9-4-6-10(7-5-9)17(19)20/h4-7,11-13,15H,8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,19,21,22,23,24,14,20,25,11,10,12,18,13,15,9,6,7,8,5,3,1,4,2/E:(1,2)(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,14.3,18.1,19.1,20.1/rA:44OOOOOO1O1O1NCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s2;s1s10;s4s10;s1s5s12;s3s11;s2s3;s15;s15;s4s6;s5;s18;s20;s20;s21;s22;s9s23s24;s10;s11;s12;s13;s14;s14;s16;s16;s16;s17;s17;s17;s19;s19;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 3.706760 0.000000 3.429933 2.435037 0.000000 3.484224 3.350886 4.362126 0.000000 2.429884 4.535951 3.524123 3.405007 0.000000 5.206847 3.869676 4.538145 2.341732 4.290248 0.000000 10.671762 9.757126 11.314879 7.334654 10.253308 7.053832 0.000000 9.923518 9.515008 11.190088 6.942397 9.892234 7.404316 2.280975 0.000000 9.673837 8.990707 10.594761 6.456045 9.427685 6.545075 1.290259 1.290495 0.000000 2.390407 1.455070 2.639289 2.488186 3.503980 3.799777 9.495064 9.015906 8.606445 0.000000 1.483091 2.524168 2.495944 3.656833 3.268557 5.071797 10.870181 10.250598 9.926696 1.556066 0.000000 2.426838 2.573924 2.980252 1.483086 2.406227 2.796043 8.775397 8.423131 7.929445 1.557162 2.439323 0.000000 1.482061 3.763773 3.520502 2.459856 1.442446 4.044265 9.591759 9.021599 8.662590 2.466482 2.407337 1.540921 0.000000 2.546668 2.844148 1.477163 4.628976 3.480500 5.453737 11.867693 11.463052 11.020080 2.544247 1.548303 3.200311 3.237783 0.000000 4.204679 1.510504 1.467492 4.290839 4.561072 4.238121 10.750414 10.712153 10.081273 2.509480 3.002637 3.214622 4.240407 2.471798 0.000000 5.234899 2.479827 2.397627 4.450921 4.955031 3.561649 10.215847 10.496231 9.707574 3.471967 4.270567 3.642184 4.864883 3.756218 1.530058 0.000000 5.182689 2.425585 2.506772 5.658269 5.900606 5.663646 11.898538 11.829392 11.234608 3.585718 3.782679 4.618950 5.533029 3.074507 1.536023 2.556157 0.000000 4.762021 3.877186 4.903593 1.399021 4.203980 1.252687 6.473410 6.492402 5.778205 3.473633 4.792412 2.463618 3.613756 5.519001 4.631768 4.322067 6.031354 0.000000 2.985992 5.857802 4.680919 4.615154 1.472257 5.655883 11.171311 10.666396 10.302947 4.723420 4.151782 3.759412 2.432528 4.341773 5.864290 6.350728 7.092065 5.481087 0.000000 5.859203 5.057958 6.357653 2.392997 5.435740 2.436909 5.018195 5.016977 4.282628 4.642084 5.989973 3.775102 4.742205 6.886837 5.982940 5.652349 7.294656 1.496404 6.565606 0.000000 7.169650 6.017310 7.264817 3.696346 6.499436 2.877231 4.179935 4.803474 3.780319 5.829913 7.229502 4.952528 5.988873 7.982701 6.789324 6.171482 8.070935 2.495858 7.644342 1.419309 0.000000 5.898602 5.583773 7.053966 2.763067 5.866596 3.709342 4.805918 4.179900 3.781964 4.942393 6.177206 4.243234 4.943173 7.317734 6.724205 6.660297 7.960601 2.551166 6.823970 1.419256 2.460962 0.000000 8.299839 7.234638 8.622306 4.843416 7.727791 4.282930 2.774471 3.652887 2.497306 7.017026 8.417891 6.203677 7.150533 9.275392 8.104811 7.515920 9.332302 3.797959 8.783098 2.450532 1.406285 2.842790 0.000000 7.223818 6.875851 8.444557 4.170334 7.200971 4.883904 3.651984 2.773271 2.496401 6.294455 7.528095 5.650198 6.295623 8.706510 8.049962 7.924419 9.236390 3.834108 8.075533 2.448868 2.838940 1.407312 2.475226 0.000000 8.297063 7.581604 9.117735 5.003074 8.006587 5.084781 2.382409 2.382583 1.488164 7.187992 8.521403 6.467123 7.254243 9.569228 8.637086 8.272483 9.833353 4.290129 8.949083 2.794465 2.421524 2.424228 1.412430 1.412180 0.000000 2.809911 2.029423 3.716746 2.481875 4.236089 4.168051 9.022110 8.353109 8.058649 1.103078 2.195166 2.169705 2.963795 3.469758 3.397073 4.307727 4.273367 3.553092 5.349176 4.421654 5.683190 4.445731 6.724513 5.710278 6.709538 0.000000 2.066201 3.018648 3.350724 4.386737 4.248939 5.974138 11.369550 10.587689 10.368949 2.223094 1.102234 3.372755 3.278500 2.199079 3.652901 5.053480 4.069311 5.583480 4.952961 6.649357 7.931480 6.662929 9.040521 7.944161 9.020522 2.423628 0.000000 3.146401 2.729545 2.578356 2.124878 2.377245 2.331134 8.991121 8.904418 8.271877 2.225362 3.016133 1.099684 2.178314 3.260474 2.883621 2.941733 4.404681 2.522597 3.848153 3.998553 4.946006 4.775335 6.297196 6.163333 6.785651 3.052670 4.057371 0.000000 2.075641 4.560541 4.613994 2.497414 2.111682 4.388812 9.115775 8.370726 8.120283 3.183176 3.231044 2.228780 1.108352 4.266352 5.231915 5.802083 6.518041 3.700700 2.648452 4.533891 5.835405 4.473883 6.853463 5.731859 6.783378 3.345785 3.899409 2.990858 0.000000 3.371662 3.213138 2.134612 5.532171 4.570669 6.337889 12.667567 12.230143 11.813594 3.217322 2.201017 4.168901 4.267388 1.107554 2.761379 4.182343 2.761549 6.412888 5.335252 7.746036 8.831538 8.139656 10.106114 9.504037 10.380916 3.992815 2.354359 4.258315 5.245172 0.000000 2.572462 3.844851 2.054216 5.078969 3.104189 5.898706 12.387134 11.971634 11.534765 3.344662 2.187413 3.613407 3.233708 1.100740 3.366609 4.444212 4.017736 5.989310 3.673673 7.377400 8.476276 7.806575 9.781201 9.203850 10.078470 4.269005 2.844242 3.592590 4.239842 1.800335 0.000000 4.978797 2.727551 2.659186 3.717448 4.332021 2.557606 9.421470 9.744785 8.923922 3.345437 4.288910 3.053810 4.315290 3.988635 2.185530 1.101185 3.512984 3.431832 5.768008 4.801673 5.295242 5.893666 6.675658 7.162261 7.470971 4.169116 5.202160 2.194017 5.169743 4.655734 4.542971 0.000000 5.997819 2.726427 3.364480 4.815364 5.889955 3.782100 9.919724 10.292948 9.475972 3.950181 4.948796 4.272118 5.640598 4.601301 2.163409 1.102906 2.767474 4.519146 7.319938 5.668209 6.047229 6.686653 7.310790 7.850661 8.099237 4.578605 5.605519 3.700998 6.495469 4.899993 5.402225 1.785191 0.000000 5.851439 3.442301 2.644077 5.381847 5.347082 4.330132 11.091570 11.474585 10.641067 4.370991 4.917201 4.461521 5.510054 4.084425 2.169637 1.103701 2.838418 5.220629 6.650618 6.578197 7.010563 7.647281 8.370049 8.913227 9.206627 5.290178 5.716189 3.633652 6.507554 4.425564 4.606891 1.795217 1.796589 0.000000 5.869452 3.403157 2.800804 6.465767 6.322157 6.220879 12.683430 12.732907 12.077735 4.494607 4.545040 5.346954 6.181673 3.520893 2.176927 2.791038 1.103500 6.749182 7.457208 8.071724 8.763083 8.840256 10.063071 10.130740 10.661521 5.283072 4.895906 4.957918 7.226309 3.144073 4.268277 3.822146 3.079765 2.625290 0.000000 5.893913 2.619517 3.440596 5.892081 6.673079 5.781266 11.594820 11.582619 10.976739 3.985773 4.475643 5.081088 6.175180 4.035850 2.165091 2.814751 1.102839 6.130642 7.938350 7.256410 7.937210 7.917823 9.124106 9.106876 9.631440 4.466447 4.667635 4.915237 7.083506 3.736759 5.037229 3.794680 2.574147 3.233180 1.795589 0.000000 4.885311 2.698544 2.789820 5.923135 6.004204 6.322231 12.402439 12.140419 11.649064 3.582501 3.427528 4.825234 5.523426 2.786247 2.199629 3.519516 1.102939 6.516665 7.062501 7.751864 8.662165 8.252015 9.892373 9.533097 10.260423 4.166340 3.447522 4.817555 6.474709 2.151163 3.754144 4.363024 3.791732 3.836859 1.798649 1.779177 0.000000 3.951893 6.485973 5.007275 5.346150 2.062154 6.003496 11.689808 11.345697 10.903174 5.499621 4.956383 4.466185 3.338770 4.860202 6.272632 6.591967 7.499909 6.020722 1.100090 7.145335 8.093263 7.548393 9.260901 8.786601 9.547324 6.231025 5.817055 4.305268 3.639047 5.835697 4.076067 5.988930 7.612930 6.729282 7.722072 8.390060 7.557352 0.000000 3.405955 6.418562 5.566101 4.625238 2.135814 5.854782 10.711636 10.090619 9.808240 5.167356 4.742087 4.095173 2.712188 5.204995 6.626777 7.076367 7.906898 5.500179 1.109536 6.375659 7.467261 6.469215 8.486080 7.617912 8.528783 5.610487 5.464686 4.340813 2.451560 6.203690 4.639712 6.400974 7.978355 7.474873 8.359741 8.681988 7.868974 1.807197 0.000000 2.692210 5.937572 4.686187 5.147203 2.132368 6.393109 11.955302 11.319286 11.027608 4.781893 3.872758 4.148683 2.733625 4.025494 5.937601 6.656117 6.994251 6.169827 1.105255 7.279188 8.442397 7.438327 9.582674 8.706328 9.675088 5.383908 4.503906 4.366677 3.019342 4.887245 3.246389 6.231900 7.634959 6.941176 7.358150 7.895001 6.802075 1.809347 1.807835 0.000000 7.412053 5.989567 7.033825 4.035888 6.514427 2.531956 4.858575 5.784916 4.675894 5.978345 7.375164 5.064658 6.191257 7.927444 6.540357 5.703384 7.823007 2.664995 7.724875 2.168203 1.094239 3.442071 2.182452 3.932814 3.425935 6.010776 8.162119 4.820091 6.201819 8.773253 8.404336 4.804555 5.560117 6.434720 8.404518 7.693598 8.526773 8.051907 7.666290 8.562338 0.000000 5.082837 5.210354 6.658518 2.397993 5.366917 4.017443 5.780769 4.848674 4.669913 4.362210 5.450158 3.778727 4.281168 6.716666 6.433159 6.612211 7.632997 2.767014 6.239531 2.174206 3.445283 1.092477 3.935115 2.176801 3.423230 3.763181 5.845928 4.520541 3.722013 7.516224 7.185422 5.916639 6.736918 7.616370 8.557302 7.668913 7.789480 7.070939 5.866666 6.738734 4.333071 0.000000 9.303829 8.068608 9.410795 5.832376 8.607071 4.967610 2.428309 3.973447 2.692494 7.959176 9.383240 7.136167 8.120944 10.161139 8.848589 8.119120 10.049719 4.685651 9.671078 3.453788 2.191031 3.935098 1.092770 3.453519 2.170806 7.713591 10.033299 7.124959 7.862257 10.985642 10.666768 7.285024 7.845646 8.908295 10.724732 9.793406 10.680183 10.075958 9.389857 10.511973 2.550077 5.027531 0.000000 7.571093 7.499724 9.125108 4.837289 7.766979 5.859622 3.970511 2.424707 2.689676 6.820080 7.950430 6.280632 6.769913 9.238534 8.761256 8.773863 9.894017 4.737720 8.524046 3.452248 3.931262 2.191173 3.453004 1.092812 2.169723 6.117109 8.250255 6.917922 6.091473 10.001191 9.726432 8.054710 8.712111 9.788580 10.836496 9.765841 10.092431 9.303611 7.981417 9.080374 5.025318 2.541032 4.335290 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4292093 0.0924034 0.0846317</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 273 273 273 274 274 MxSgAt= 44 MxSgA2= 44.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 17766 NPrTT= 91533 LenC2= 14309 LenP2D= 44345.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 288 RedAO= T EigKep= 6.08D-04 NBF= 288</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 273 273 274 274 274 MxSgAt= 44 MxSgA2= 44.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.41123262738</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.50252356388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091290936505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.72766509403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.774858469853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.70440666695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.976741572920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.85275894859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148352281642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.82676973454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.025989214056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.91416186150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087392126963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.94137606133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027214199826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.94482038363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003444322305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.94682357168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002003188047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.94692238775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098816072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.94692592364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003535893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.94686597736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000059946279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.94686586997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000107399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.94686587026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.94686643840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000568135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.94686712631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000687917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.94686721885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.94686722104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.94686722117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.94686722125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1275.94686722</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.271890874341e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.580097214241e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.735835368384e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=878306102.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      270926 IEndB=      270926 NGot=   939524096 MDV=    73286635</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73286635 LenY=    73203250</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  41616 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.67537321e+00 -1.37061520e-01 7.59916193e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006980507 -0.004603427 0.024238348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009250315 -0.029178701 -0.015182733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007869945 0.022447954 -0.005287162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009874102 -0.001230377 0.008699172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002379459 0.009466063 -0.017082649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029563886 0.013276069 -0.062849542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047328438 0.014867725 -0.083163894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038336374 -0.022460062 0.085966646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.071655268 0.006322131 -0.002325215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000959911 0.000141322 0.007486990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002020697 -0.007168471 0.012481941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003544024 0.003224274 0.010477021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008472679 -0.000108007 -0.010854698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010946438 0.000206103 0.004574833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001008089 -0.000667076 -0.005832330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006168205 0.008256868 -0.016351424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007081348 -0.005449638 -0.005182916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032551059 -0.010765469 0.048832266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007175465 0.003972864 -0.006680210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011417653 0.002154509 -0.006603999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001652614 0.001995640 -0.009168767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002545213 -0.002190512 0.011616979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009003347 0.001863356 -0.011438907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007433279 -0.003274601 0.011310751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006475604 0.000714115 -0.000479306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003335149 0.010680112 0.005749677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002351976 -0.002090150 -0.007467945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002638512 -0.004045508 0.011267535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005930076 0.001122402 -0.003352752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002939397 -0.004036379 0.004629233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002156336 -0.009373882 0.004847988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002012121 -0.002129386 0.000615707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002997808 -0.003589037 -0.004797023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002437225 -0.000467852 0.001995441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003619980 0.002762849 -0.003096983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002823513 -0.000429238 -0.002586546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000145727 -0.001223783 0.005411809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002438182 0.005613736 0.005852787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005243885 0.005922283 0.007628347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003162800 -0.000643671 0.006703992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000723674 -0.000344265 0.001653107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000891436 0.000489247 -0.002393108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000027715 -0.000558119 0.002581867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000236994 0.000527993 -0.002444327</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.085966646</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017119131</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.98296062632</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.98303960960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078983274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.98293837939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000101230207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.98292690685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011472542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.98294015393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013247085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.98294053452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000380583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.98294076370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000229186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.98294090877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000145069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.98294091362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.98294091375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.98294091384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1275.98294091</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.270292627801e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.500738288730e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.697247741118e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=878306102.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      270926 IEndB=      270926 NGot=   939524096 MDV=    73286635</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73286635 LenY=    73203250</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  41616 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="288">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288</array>
                     <array dataType="xsd:string" dictRef="x:label" size="288">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="288">-18.829512 -18.810917 -18.810861 -18.784774 -18.782126 -18.781793 -18.781138 -18.777023 -14.221279 -10.053241 -10.013394 -10.011887 -9.991880 -9.977413 -9.976857 -9.971843 -9.962756 -9.958039 -9.951785 -9.951406 -9.949356 -9.947919 -9.944428 -9.895885 -9.884217 -1.120314 -1.030712 -0.989499 -0.976221 -0.965190 -0.954261 -0.929894 -0.917148 -0.832834 -0.765411 -0.746765 -0.724680 -0.719682 -0.685282 -0.672519 -0.650713 -0.632613 -0.615334 -0.593342 -0.586106 -0.566827 -0.551862 -0.539554 -0.517073 -0.499446 -0.492403 -0.487072 -0.478895 -0.466107 -0.458438 -0.452574 -0.444580 -0.437005 -0.434542 -0.431631 -0.421297 -0.416333 -0.415140 -0.411274 -0.407129 -0.387914 -0.384913 -0.378637 -0.373218 -0.369587 -0.362757 -0.354120 -0.353250 -0.345300 -0.341193 -0.334933 -0.333384 -0.321907 -0.316585 -0.302734 -0.294429 -0.281164 -0.279402 -0.272790 -0.268421 -0.267815 -0.266479 -0.254011 -0.248575 -0.248126 -0.235125 -0.223570 -0.213196 -0.153372 -0.097765 -0.077398 -0.016761 0.006327 0.025160 0.037255 0.046174 0.052353 0.076918 0.078899 0.083360 0.085095 0.091688 0.095041 0.100824 0.106263 0.114679 0.118456 0.122616 0.127433 0.129210 0.131187 0.133694 0.135022 0.143588 0.146420 0.150032 0.151753 0.159385 0.166026 0.168594 0.174835 0.179767 0.184086 0.188087 0.190108 0.199912 0.201447 0.204370 0.210682 0.216968 0.220757 0.229940 0.234439 0.242677 0.243451 0.251453 0.252511 0.264338 0.268674 0.269590 0.287148 0.292145 0.297097 0.301463 0.302187 0.305763 0.306539 0.311401 0.315529 0.321546 0.323609 0.331185 0.335578 0.337043 0.345892 0.356618 0.358560 0.361597 0.371983 0.373732 0.377142 0.381456 0.384951 0.392344 0.396581 0.404689 0.409858 0.414338 0.430883 0.433202 0.442241 0.455539 0.461555 0.465118 0.475453 0.489832 0.496506 0.510556 0.517419 0.529813 0.538642 0.547412 0.548605 0.552885 0.586524 0.603341 0.617921 0.632785 0.657052 0.662444 0.663271 0.670160 0.680670 0.699778 0.712876 0.722589 0.737092 0.747524 0.776513 0.781446 0.801061 0.813918 0.816850 0.830477 0.848727 0.870515 0.875671 0.878418 0.889718 0.896633 0.905477 0.926889 0.930651 0.933852 0.950560 0.962030 0.976386 0.987428 1.002513 1.009947 1.018316 1.018869 1.028254 1.033421 1.046938 1.060790 1.066493 1.085330 1.089855 1.100111 1.104857 1.128702 1.130371 1.152271 1.152934 1.168061 1.180470 1.207903 1.220984 1.225341 1.254883 1.271265 1.301338 1.321583 1.324493 1.337177 1.365024 1.416610 1.441823 1.506732 1.535393 1.645824 1.689346 1.714328 1.733162 1.786369 1.827660 1.874331 22.236563 22.389846 22.453580 22.465397 22.503808 22.534037 22.536852 22.547535 22.567015 22.609458 22.618607 22.626342 22.648183 22.659620 22.686287 22.738013 31.331101 41.438136 41.495766 41.507466 41.521430 41.541174 41.544126 41.559295 41.593027</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="288">29.115211 29.116619 29.116906 29.116926 29.116732 29.117270 29.116732 29.116648 22.046797 15.956068 15.962662 15.960088 15.954797 15.958192 15.956019 15.958020 15.953497 15.957476 15.954009 15.954136 15.954195 15.954238 15.958347 15.955095 15.954509 2.499687 2.469863 2.265682 2.380290 2.820262 2.804489 2.613509 2.698499 1.580531 1.804901 1.707337 1.682564 1.688525 1.732828 1.948251 1.601968 1.453664 1.753485 1.572867 1.946100 1.713172 1.710643 1.428502 1.611927 1.667160 2.150623 1.619288 1.709336 1.793328 1.591759 1.667932 1.639584 1.819424 1.470844 1.308459 1.533668 1.319754 1.786006 1.465351 1.433196 1.408391 1.465979 1.386771 1.447560 1.567575 1.269398 1.261346 1.408602 1.453382 1.299609 1.857805 1.491601 1.299055 2.000321 2.100144 2.222437 2.182677 2.377812 1.469304 2.249870 1.434138 2.386783 2.441638 2.382073 2.555575 2.232882 2.379104 2.368038 2.365947 2.185823 1.425111 2.098388 2.205586 2.164149 2.128005 2.663053 1.946918 1.883157 1.785482 2.084537 1.755027 1.764111 1.379390 1.661887 1.552410 1.723391 1.481472 1.906361 1.447555 1.491514 1.872080 1.599373 1.718031 1.587702 1.760514 1.801281 2.032419 1.487188 1.737594 1.332680 1.451603 1.572985 1.691003 1.645396 1.346369 1.886400 1.311682 2.134178 1.610807 1.990956 1.612638 1.889845 1.789795 1.680678 1.912969 1.586189 1.558767 1.652153 1.789507 1.692433 1.765449 1.670054 1.814965 1.446855 1.948393 1.729717 1.563591 1.809328 1.844534 1.476410 1.849439 1.738886 1.541785 1.868501 1.957097 2.027519 1.649843 1.997704 2.461602 2.032141 2.256070 1.972084 1.903790 1.953158 2.197699 2.083931 2.047903 1.943085 1.944825 2.087101 2.052282 1.923274 2.342220 1.689970 1.995976 2.033122 2.575770 2.029242 2.026145 2.259959 2.574295 2.265999 1.938760 1.770614 3.401409 2.543461 2.138797 2.040096 2.085368 2.430632 2.383961 2.492637 2.504724 2.545523 2.399528 2.385639 2.544637 2.508496 2.686290 2.580586 2.496519 2.628696 2.572044 2.595055 2.708813 2.907537 2.703335 2.730378 2.881592 2.886530 2.854483 2.803316 2.864491 2.929786 2.898925 2.887439 2.980586 2.838196 2.766359 2.846043 2.983864 2.905597 2.964303 2.875510 2.861167 2.700616 2.831195 2.926531 2.810743 2.869002 2.729122 2.758559 2.804974 2.897034 2.783744 2.796317 2.809596 2.965532 2.865580 3.006378 2.902096 3.012536 3.045108 2.985802 2.917148 2.957542 3.824576 3.393097 3.015340 3.558790 4.761142 5.103590 4.993253 5.266584 5.359381 5.178948 5.278534 5.396552 57.410545 57.410604 57.409633 57.403710 57.405605 57.405822 57.406715 57.402865 57.400633 57.389344 57.387013 57.380346 57.389752 57.388012 57.398605 57.382590 80.066845 105.851786 105.849861 105.844301 105.842722 105.843448 105.839722 105.841788 105.843569</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.270292627801D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10443.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T22:01:07.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O O O O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.242364 -0.250543 -0.254394 -0.307433 -0.252129 -0.205190 -0.177352 -0.178345 0.041077 -0.217495 -0.078021 -0.054414 -0.101749 -0.381196 0.464705 -0.806720 -0.759005 0.211524 -0.507334 0.231325 -0.329324 -0.310714 -0.360090 -0.354146 0.355364 0.273320 0.243692 0.325919 0.250697 0.213213 0.245061 0.283021 0.228110 0.251137 0.226507 0.242937 0.225641 0.235382 0.210247 0.232423 0.278016 0.282044 0.289143 0.287453</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="195">-0.15337 -0.09777 -0.07740 -0.01676 0.00633 0.02516 0.03726 0.04617 0.05235 0.07692 0.07890 0.08336 0.08510 0.09169 0.09504 0.10082 0.10626 0.11468 0.11846 0.12262 0.12743 0.12921 0.13119 0.13369 0.13502 0.14359 0.14642 0.15003 0.15175 0.15938 0.16603 0.16859 0.17483 0.17977 0.18409 0.18809 0.19011 0.19991 0.20145 0.20437 0.21068 0.21697 0.22076 0.22994 0.23444 0.24268 0.24345 0.25145 0.25251 0.26434 0.26867 0.26959 0.28715 0.29215 0.29710 0.30146 0.30219 0.30576 0.30654 0.31140 0.31553 0.32155 0.32361 0.33118 0.33558 0.33704 0.34589 0.35662 0.35856 0.36160 0.37198 0.37373 0.37714 0.38146 0.38495 0.39234 0.39658 0.40469 0.40986 0.41434 0.43088 0.43320 0.44224 0.45554 0.46155 0.46512 0.47545 0.48983 0.49651 0.51056 0.51742 0.52981 0.53864 0.54741 0.54860 0.55288 0.58652 0.60334 0.61792 0.63279 0.65705 0.66244 0.66327 0.67016 0.68067 0.69978 0.71288 0.72259 0.73709 0.74752 0.77651 0.78145 0.80106 0.81392 0.81685 0.83048 0.84873 0.87052 0.87567 0.87842 0.88972 0.89663 0.90548 0.92689 0.93065 0.93385 0.95056 0.96203 0.97639 0.98743 1.00251 1.00995 1.01832 1.01887 1.02825 1.03342 1.04694 1.06079 1.06649 1.08533 1.08986 1.10011 1.10486 1.12870 1.13037 1.15227 1.15293 1.16806 1.18047 1.20790 1.22098 1.22534 1.25488 1.27126 1.30134 1.32158 1.32449 1.33718 1.36502 1.41661 1.44182 1.50673 1.53539 1.64582 1.68935 1.71433 1.73316 1.78637 1.82766 1.87433 22.23656 22.38985 22.45358 22.46540 22.50381 22.53404 22.53685 22.54754 22.56701 22.60946 22.61861 22.62634 22.64818 22.65962 22.68629 22.73801 31.33110 41.43814 41.49577 41.50747 41.52143 41.54117 41.54413 41.55929 41.59303</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="288">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="288">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="288">-18.82951 -18.81092 -18.81086 -18.78477 -18.78213 -18.78179 -18.78114 -18.77702 -14.22128 -10.05324 -10.01339 -10.01189 -9.99188 -9.97741 -9.97686 -9.97184 -9.96276 -9.95804 -9.95178 -9.95141 -9.94936 -9.94792 -9.94443 -9.89589 -9.88422 -1.12031 -1.03071 -0.98950 -0.97622 -0.96519 -0.95426 -0.92989 -0.91715 -0.83283 -0.76541 -0.74677 -0.72468 -0.71968 -0.68528 -0.67252 -0.65071 -0.63261 -0.61533 -0.59334 -0.58611 -0.56683 -0.55186 -0.53955 -0.51707 -0.49945 -0.49240 -0.48707 -0.47890 -0.46611 -0.45844 -0.45257 -0.44458 -0.43701 -0.43454 -0.43163 -0.42130 -0.41633 -0.41514 -0.41127 -0.40713 -0.38791 -0.38491 -0.37864 -0.37322 -0.36959 -0.36276 -0.35412 -0.35325 -0.34530 -0.34119 -0.33493 -0.33338 -0.32191 -0.31658 -0.30273 -0.29443 -0.28116 -0.27940 -0.27279 -0.26842 -0.26782 -0.26648 -0.25401 -0.24858 -0.24813 -0.23513 -0.22357 -0.21320 -0.15337 -0.09777 -0.07740 -0.01676 0.00633 0.02516 0.03726 0.04617 0.05235 0.07692 0.07890 0.08336 0.08510 0.09169 0.09504 0.10082 0.10626 0.11468 0.11846 0.12262 0.12743 0.12921 0.13119 0.13369 0.13502 0.14359 0.14642 0.15003 0.15175 0.15938 0.16603 0.16859 0.17483 0.17977 0.18409 0.18809 0.19011 0.19991 0.20145 0.20437 0.21068 0.21697 0.22076 0.22994 0.23444 0.24268 0.24345 0.25145 0.25251 0.26434 0.26867 0.26959 0.28715 0.29215 0.29710 0.30146 0.30219 0.30576 0.30654 0.31140 0.31553 0.32155 0.32361 0.33118 0.33558 0.33704 0.34589 0.35662 0.35856 0.36160 0.37198 0.37373 0.37714 0.38146 0.38495 0.39234 0.39658 0.40469 0.40986 0.41434 0.43088 0.43320 0.44224 0.45554 0.46155 0.46512 0.47545 0.48983 0.49651 0.51056 0.51742 0.52981 0.53864 0.54741 0.54860 0.55288 0.58652 0.60334 0.61792 0.63279 0.65705 0.66244 0.66327 0.67016 0.68067 0.69978 0.71288 0.72259 0.73709 0.74752 0.77651 0.78145 0.80106 0.81392 0.81685 0.83048 0.84873 0.87052 0.87567 0.87842 0.88972 0.89663 0.90548 0.92689 0.93065 0.93385 0.95056 0.96203 0.97639 0.98743 1.00251 1.00995 1.01832 1.01887 1.02825 1.03342 1.04694 1.06079 1.06649 1.08533 1.08986 1.10011 1.10486 1.12870 1.13037 1.15227 1.15293 1.16806 1.18047 1.20790 1.22098 1.22534 1.25488 1.27126 1.30134 1.32158 1.32449 1.33718 1.36502 1.41661 1.44182 1.50673 1.53539 1.64582 1.68935 1.71433 1.73316 1.78637 1.82766 1.87433 22.23656 22.38985 22.45358 22.46540 22.50381 22.53404 22.53685 22.54754 22.56701 22.60946 22.61861 22.62634 22.64818 22.65962 22.68629 22.73801 31.33110 41.43814 41.49577 41.50747 41.52143 41.54117 41.54413 41.55929 41.59303</array>
                        <matrix cols="288"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="288">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="288">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="288">1.13245 0.85927 0.95106 0.90629 1.18963 1.07361 1.13336 0.36528 0.27364 0.36229 1.13240 0.85930 0.94414 0.92661 1.13557 1.19908 1.07186 0.32206 0.39976 0.27633 1.13241 0.85930 0.94643 0.92460 1.28967 1.13171 0.98630 0.43606 0.34197 0.20821 1.13237 0.85929 0.94515 0.91453 1.03909 1.25024 1.13402 0.26048 0.46507 0.30778 1.13241 0.85932 0.94848 0.90667 1.26699 1.03049 1.11205 0.41873 0.22094 0.36029 1.13253 0.85914 0.97556 0.86290 1.24077 1.02343 1.11097 0.37463 0.36076 0.29825 1.13277 0.85881 0.99236 0.93112 1.26091 1.04686 0.97603 0.39058 0.36237 0.24758 1.13277 0.85881 0.99228 0.93068 1.27668 1.01690 0.99052 0.39961 0.34646 0.25601 1.15967 0.83046 0.89545 0.64589 1.00513 0.95853 0.94354 0.18018 0.28177 0.07150 1.17445 0.81397 0.74436 0.56891 0.90245 0.88163 0.76841 0.15901 0.15086 0.03041 1.17447 0.81397 0.74695 0.55640 0.87795 0.82080 0.84409 0.02058 0.09581 0.13696 1.17441 0.81386 0.74689 0.58860 0.67862 0.92286 0.96134 -0.01799 0.06531 0.11693 1.17458 0.81397 0.76145 0.55784 0.84580 0.75578 0.87777 0.15428 0.03382 0.10475 1.17440 0.81407 0.74558 0.61940 0.90548 0.96585 0.72171 0.11822 0.22897 0.06503 1.17471 0.81380 0.77136 0.42231 0.76500 0.81068 0.82892 0.03579 0.02735 -0.01649 1.17420 0.81423 0.72650 0.70281 0.93460 0.92532 0.87083 0.20477 0.20031 0.14447 1.17422 0.81427 0.72737 0.69226 0.90384 0.89317 0.92779 0.17978 0.16984 0.22166 1.17459 0.81385 0.80617 0.21889 0.91322 0.74518 0.79619 0.04565 0.15411 0.10710 1.17436 0.81430 0.74929 0.66797 0.95046 0.87101 0.80970 0.18782 0.15797 0.11958 1.17437 0.81386 0.75723 0.49384 0.88847 0.79448 0.91741 -0.05591 0.17455 -0.18507 1.17440 0.81400 0.75502 0.57431 0.92374 0.75875 0.92408 0.05174 0.20799 0.13098 1.17439 0.81398 0.75413 0.58124 0.92459 0.75727 0.92533 0.03681 0.20121 0.14343 1.17438 0.81403 0.75507 0.56906 0.93325 0.76128 0.92132 0.09287 0.19810 0.13297 1.17438 0.81403 0.75517 0.56058 0.92992 0.76728 0.91844 0.09047 0.20832 0.12696 1.17443 0.81398 0.77254 0.36004 0.77146 0.84235 0.94789 -0.06347 0.17075 -0.17845 0.51375 0.21412 0.51702 0.23668 0.50243 0.18058 0.51410 0.24452 0.51500 0.27628 0.50983 0.23795 0.50762 0.22439 0.50739 0.27921 0.50726 0.27260 0.50751 0.27034 0.50689 0.25570 0.51158 0.26823 0.51333 0.24867 0.51225 0.28106 0.51111 0.25545 0.50797 0.20983 0.51012 0.20995 0.50568 0.20228 0.50587 0.20407</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O O O O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.246862 -0.267124 -0.256660 -0.308028 -0.256361 -0.238939 -0.199391 -0.200721 0.027873 -0.194446 -0.087977 -0.050819 -0.080040 -0.358726 0.366552 -0.698040 -0.704212 0.225043 -0.502448 0.226760 -0.315009 -0.312382 -0.352338 -0.345558 0.388469 0.272136 0.246303 0.316985 0.241385 0.208718 0.252219 0.267990 0.213396 0.220144 0.222155 0.237413 0.220190 0.238000 0.206685 0.233445 0.282200 0.279927 0.292036 0.290060</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.99978873e+00 -1.59572809e-01 8.84704675e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.0830 -0.4056 2.2487</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.5729</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-175.8856 -141.3027 -139.8027</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.8874 -0.7097 4.5311</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-23.5552 11.0276 12.5276 8.8874 -0.7097 4.5311</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-365.8767 44.9364 13.8358 4.2027 0.2477 56.8899 12.5145 20.7077 35.5612 -19.5506</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15052.1014 -1342.3050 -2164.6240 102.8149 992.4882 -304.6844 -215.9940 797.0021 -228.9193 -2171.6023 -2395.1380 -506.3315 -42.0730 172.8360 -88.3825</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1275.9829409</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.756E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.44E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-17.5127235,8.1987549,9.3139686,6.6075465,-0.5276137,3.3687878</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H19N1O8)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.9997887 -0.1595728 0.8847047</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.82902735"
                        y3="0.06248921"
                        z3="2.68717978">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000063250 0.000025707 -0.000056522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000058599 -0.000029635 -0.000004399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000072042 -0.000016679 -0.000060025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000028903 -0.000000893 0.000045920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000007186 0.000010066 0.000048324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000028791 0.000029228 -0.000024450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000022025 0.000007944 -0.000055312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000023672 -0.000025994 0.000038787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000032097 0.000030012 0.000007007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000024974 0.000024101 -0.000024873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000054007 0.000010682 0.000037247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000078453 -0.000033188 0.000047488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000014276 -0.000025028 -0.000047813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000034503 0.000010957 0.000047263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000059887 0.000166912 0.000013028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000024336 -0.000038778 0.000044723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000069404 -0.000105182 -0.000027690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000058471 -0.000027783 -0.000021524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000006691 -0.000016506 -0.000036900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004687 0.000006185 -0.000000444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000006276 0.000002689 0.000005048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000012040 0.000010855 -0.000007931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000052226 -0.000006893 -0.000008349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000058658 -0.000006028 0.000001227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000156126 0.000013220 -0.000001605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000005477 -0.000008474 0.000002434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001738 -0.000005575 -0.000000293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000008416 0.000011487 0.000007294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000020048 0.000005375 0.000008933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000007374 0.000005498 -0.000001669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000017239 -0.000019403 0.000023737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000004559 -0.000019567 -0.000013826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000013751 -0.000013325 0.000001641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000021218 -0.000005246 0.000020350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000002188 0.000009037 0.000001688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000002906 0.000015928 -0.000006082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000031413 -0.000000052 -0.000019038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000002722 -0.000000107 0.000006514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000008114 -0.000003960 0.000018051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000002120 0.000000955 0.000002442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000004547 0.000003781 0.000000595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000002477 0.000000470 -0.000004447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000005421 0.000003518 -0.000000303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000002606 0.000003691 -0.000006246</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.64229774"
                        y3="-1.87189133"
                        z3="-0.4693009"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.39521227"
                        y3="-0.18563912"
                        z3="-0.35419122"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.12650394"
                        y3="0.12337557"
                        z3="0.48888984"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.6162757"
                        y3="2.19431423"
                        z3="1.5407098"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.19808442"
                        y3="0.84712389"
                        z3="-1.73704235"/>
                  <atom elementType="O"
                        id="a7"
                        x3="6.8120749"
                        y3="0.07815197"
                        z3="-1.88834167"/>
                  <atom elementType="O"
                        id="a8"
                        x3="6.76725853"
                        y3="-0.66642135"
                        z3="0.26722086"/>
                  <atom elementType="N"
                        id="a9"
                        x3="6.19012205"
                        y3="-0.22499174"
                        z3="-0.79928349"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.22024041"
                        y3="-1.19577954"
                        z3="0.74806025"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.36668659"
                        y3="-0.97811453"
                        z3="1.77744023"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.6018955"
                        y3="0.22563755"
                        z3="0.59982011"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.95296913"
                        y3="0.96623106"
                        z3="1.90469803"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.6689949"
                        y3="-0.57234702"
                        z3="1.04491896"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.83053636"
                        y3="-1.26275712"
                        z3="-1.17546543"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.36370792"
                        y3="-0.60772405"
                        z3="-2.47703338"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.81070532"
                        y3="-2.42262993"
                        z3="-1.4064006"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.4516108"
                        y3="0.44877167"
                        z3="-0.74284086"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.93179683"
                        y3="3.04668918"
                        z3="2.69891706"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.93623599"
                        y3="0.26330633"
                        z3="-0.7160829"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.66302255"
                        y3="0.58530722"
                        z3="-1.89189482"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.61459486"
                        y3="-0.21985127"
                        z3="0.43312354"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.0600982"
                        y3="0.42857893"
                        z3="-1.92728223"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.01231726"
                        y3="-0.38234334"
                        z3="0.41085086"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.7120389"
                        y3="-0.05437915"
                        z3="-0.77113168"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.45014967"
                        y3="-1.86147275"
                        z3="1.17302446"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.53105228"
                        y3="-1.86171248"
                        z3="2.41552974"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.00377754"
                        y3="0.77400617"
                        z3="-0.26452269"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.07496745"
                        y3="1.16393159"
                        z3="2.55159158"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.4141167"
                        y3="-1.39088957"
                        z3="1.08308885"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.09834597"
                        y3="0.33042375"
                        z3="1.50567073"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.60064594"
                        y3="0.16273601"
                        z3="-2.28536574"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.92122117"
                        y3="-1.3740413"
                        z3="-3.13533761"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.22220137"
                        y3="-0.14330464"
                        z3="-2.99226178"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.68799323"
                        y3="-2.06899131"
                        z3="-1.97474753"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.3050686"
                        y3="-3.21422885"
                        z3="-1.98428996"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.14961235"
                        y3="-2.8695659"
                        z3="-0.45673461"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.39779785"
                        y3="3.95230802"
                        z3="2.28311084"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.00915648"
                        y3="3.31979021"
                        z3="3.2513858"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.63269739"
                        y3="2.53568426"
                        z3="3.38389897"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.11401871"
                        y3="0.95467469"
                        z3="-2.76340032"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.04076272"
                        y3="-0.46488469"
                        z3="1.32988527"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.64735218"
                        y3="0.66793426"
                        z3="-2.81721991"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.56483375"
                        y3="-0.75329978"
                        z3="1.27765815"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.17309999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H19NO8/c1-16(2)22-8-11-12(25-16)13(15(21-3)23-11)24-14(18)9-4-6-10(7-5-9)17(19)20/h4-7,11-13,15H,8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,19,21,22,23,24,14,20,25,11,10,12,18,13,15,9,6,7,8,5,3,1,4,2/E:(1,2)(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,14.3,18.1,19.1,20.1/rA:44OOOOOO1O1O1NCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s2;s1s10;s4s10;s1s5s12;s3s11;s2s3;s15;s15;s4s6;s5;s18;s20;s20;s21;s22;s9s23s24;s10;s11;s12;s13;s14;s14;s16;s16;s16;s17;s17;s17;s19;s19;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000257698</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H19NO8)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.82903"
                        y3="0.06249"
                        z3="2.68718"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.6423"
                        y3="-1.87189"
                        z3="-0.4693"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.39521"
                        y3="-0.18564"
                        z3="-0.35419"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.1265"
                        y3="0.12338"
                        z3="0.48889"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.61628"
                        y3="2.19431"
                        z3="1.54071"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.19808"
                        y3="0.84712"
                        z3="-1.73704"/>
                  <atom elementType="O"
                        id="a7"
                        x3="6.81208"
                        y3="0.07815"
                        z3="-1.88834"/>
                  <atom elementType="O"
                        id="a8"
                        x3="6.76726"
                        y3="-0.66642"
                        z3="0.26722"/>
                  <atom elementType="N"
                        id="a9"
                        x3="6.19012"
                        y3="-0.22499"
                        z3="-0.79928"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.22024"
                        y3="-1.19578"
                        z3="0.74806"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.36669"
                        y3="-0.97812"
                        z3="1.77744"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.6019"
                        y3="0.22564"
                        z3="0.59982"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.95297"
                        y3="0.96623"
                        z3="1.9047"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.6690"
                        y3="-0.57235"
                        z3="1.04492"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.83054"
                        y3="-1.26276"
                        z3="-1.17546"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.36371"
                        y3="-0.60772"
                        z3="-2.47703"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.81071"
                        y3="-2.42263"
                        z3="-1.4064"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.45161"
                        y3="0.44877"
                        z3="-0.74284"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.9318"
                        y3="3.04669"
                        z3="2.69892"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.93624"
                        y3="0.26331"
                        z3="-0.71608"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.66302"
                        y3="0.58531"
                        z3="-1.8919"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.6146"
                        y3="-0.21985"
                        z3="0.43312"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.0601"
                        y3="0.42858"
                        z3="-1.92728"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.01232"
                        y3="-0.38234"
                        z3="0.41085"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.71204"
                        y3="-0.05438"
                        z3="-0.77113"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.45015"
                        y3="-1.86147"
                        z3="1.17302"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.53105"
                        y3="-1.86171"
                        z3="2.41553"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.00378"
                        y3="0.77401"
                        z3="-0.26452"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.07497"
                        y3="1.16393"
                        z3="2.55159"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.41412"
                        y3="-1.39089"
                        z3="1.08309"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.09835"
                        y3="0.33042"
                        z3="1.50567"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.60065"
                        y3="0.16274"
                        z3="-2.28537"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.92122"
                        y3="-1.37404"
                        z3="-3.13534"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.2222"
                        y3="-0.14331"
                        z3="-2.99226"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.68799"
                        y3="-2.06899"
                        z3="-1.97475"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.30507"
                        y3="-3.21423"
                        z3="-1.98429"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.14961"
                        y3="-2.86957"
                        z3="-0.45674"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.3978"
                        y3="3.95231"
                        z3="2.28311"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.00916"
                        y3="3.31979"
                        z3="3.25139"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.6327"
                        y3="2.53568"
                        z3="3.3839"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.11402"
                        y3="0.95468"
                        z3="-2.7634"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.04076"
                        y3="-0.46489"
                        z3="1.32989"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.64735"
                        y3="0.66793"
                        z3="-2.81722"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.56483"
                        y3="-0.7533"
                        z3="1.27766"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
               </bondArray>
               <formula concise="C16H19NO8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.17309999999975</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H19NO8/c1-16(2)22-8-11-12(25-16)13(15(21-3)23-11)24-14(18)9-4-6-10(7-5-9)17(19)20/h4-7,11-13,15H,8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,19,21,22,23,24,14,20,25,11,10,12,18,13,15,9,6,7,8,5,3,1,4,2/E:(1,2)(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,14.3,18.1,19.1,20.1/rA:44OOOOOO1O1O1NCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s2;s1s10;s4s10;s1s5s12;s3s11;s2s3;s15;s15;s4s6;s5;s18;s20;s20;s21;s22;s9s23s24;s10;s11;s12;s13;s14;s14;s16;s16;s16;s17;s17;s17;s19;s19;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28544.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000257698-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000257698</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000362 0.000091 0.063215 0.017332</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.082696e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2257.2149778986</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">676</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">93</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">93</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.829027"
                                 y3="0.062489"
                                 z3="2.68718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.642298"
                                 y3="-1.871891"
                                 z3="-0.469301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.395212"
                                 y3="-0.185639"
                                 z3="-0.354191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.126504"
                                 y3="0.123376"
                                 z3="0.48889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.616276"
                                 y3="2.194314"
                                 z3="1.54071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.198084"
                                 y3="0.847124"
                                 z3="-1.737042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.812075"
                                 y3="0.078152"
                                 z3="-1.888342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.767259"
                                 y3="-0.666421"
                                 z3="0.267221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="6.190122"
                                 y3="-0.224992"
                                 z3="-0.799283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.22024"
                                 y3="-1.19578"
                                 z3="0.74806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.366687"
                                 y3="-0.978115"
                                 z3="1.77744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.601896"
                                 y3="0.225638"
                                 z3="0.59982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.952969"
                                 y3="0.966231"
                                 z3="1.904698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.668995"
                                 y3="-0.572347"
                                 z3="1.044919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.830536"
                                 y3="-1.262757"
                                 z3="-1.175465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.363708"
                                 y3="-0.607724"
                                 z3="-2.477033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.810705"
                                 y3="-2.42263"
                                 z3="-1.406401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.451611"
                                 y3="0.448772"
                                 z3="-0.742841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.931797"
                                 y3="3.046689"
                                 z3="2.698917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.936236"
                                 y3="0.263306"
                                 z3="-0.716083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.663023"
                                 y3="0.585307"
                                 z3="-1.891895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.614595"
                                 y3="-0.219851"
                                 z3="0.433124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.060098"
                                 y3="0.428579"
                                 z3="-1.927282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.012317"
                                 y3="-0.382343"
                                 z3="0.410851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.712039"
                                 y3="-0.054379"
                                 z3="-0.771132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.45015"
                                 y3="-1.861473"
                                 z3="1.173024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.531052"
                                 y3="-1.861712"
                                 z3="2.41553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.003778"
                                 y3="0.774006"
                                 z3="-0.264523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.074967"
                                 y3="1.163932"
                                 z3="2.551592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.414117"
                                 y3="-1.39089"
                                 z3="1.083089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.098346"
                                 y3="0.330424"
                                 z3="1.505671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.600646"
                                 y3="0.162736"
                                 z3="-2.285366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.921221"
                                 y3="-1.374041"
                                 z3="-3.135338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.222201"
                                 y3="-0.143305"
                                 z3="-2.992262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.687993"
                                 y3="-2.068991"
                                 z3="-1.974748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.305069"
                                 y3="-3.214229"
                                 z3="-1.98429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.149612"
                                 y3="-2.869566"
                                 z3="-0.456735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.397798"
                                 y3="3.952308"
                                 z3="2.283111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.009156"
                                 y3="3.31979"
                                 z3="3.251386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.632697"
                                 y3="2.535684"
                                 z3="3.383899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.114019"
                                 y3="0.954675"
                                 z3="-2.7634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.040763"
                                 y3="-0.464885"
                                 z3="1.329885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.647352"
                                 y3="0.667934"
                                 z3="-2.81722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.564834"
                                 y3="-0.7533"
                                 z3="1.277658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                        </bondArray>
                        <formula concise="C16H19NO8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.17309999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H19NO8/c1-16(2)22-8-11-12(25-16)13(15(21-3)23-11)24-14(18)9-4-6-10(7-5-9)17(19)20/h4-7,11-13,15H,8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,19,21,22,23,24,14,20,25,11,10,12,18,13,15,9,6,7,8,5,3,1,4,2/E:(1,2)(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,14.3,18.1,19.1,20.1/rA:44OOOOOO1O1O1NCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s2;s1s10;s4s10;s1s5s12;s3s11;s2s3;s15;s15;s4s6;s5;s18;s20;s20;s21;s22;s9s23s24;s10;s11;s12;s13;s14;s14;s16;s16;s16;s17;s17;s17;s19;s19;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 3.706760 0.000000 3.429933 2.435037 0.000000 3.484224 3.350886 4.362126 0.000000 2.429884 4.535950 3.524122 3.405007 0.000000 5.206847 3.869676 4.538145 2.341732 4.290248 0.000000 10.671762 9.757126 11.314879 7.334654 10.253309 7.053832 0.000000 9.923518 9.515008 11.190088 6.942398 9.892235 7.404316 2.280976 0.000000 9.673837 8.990707 10.594761 6.456045 9.427686 6.545075 1.290260 1.290495 0.000000 2.390408 1.455069 2.639289 2.488187 3.503980 3.799777 9.495064 9.015906 8.606445 0.000000 1.483092 2.524167 2.495943 3.656833 3.268557 5.071797 10.870182 10.250599 9.926696 1.556066 0.000000 2.426837 2.573924 2.980252 1.483086 2.406227 2.796043 8.775398 8.423132 7.929445 1.557162 2.439323 0.000000 1.482061 3.763772 3.520502 2.459856 1.442446 4.044265 9.591759 9.021600 8.662589 2.466483 2.407338 1.540921 0.000000 2.546668 2.844148 1.477162 4.628976 3.480500 5.453737 11.867693 11.463052 11.020080 2.544247 1.548303 3.200311 3.237783 0.000000 4.204679 1.510504 1.467492 4.290839 4.561072 4.238122 10.750414 10.712153 10.081273 2.509480 3.002636 3.214622 4.240407 2.471798 0.000000 5.234899 2.479826 2.397627 4.450921 4.955031 3.561649 10.215848 10.496231 9.707574 3.471967 4.270567 3.642183 4.864883 3.756218 1.530057 0.000000 5.182689 2.425584 2.506773 5.658269 5.900606 5.663646 11.898537 11.829393 11.234607 3.585718 3.782678 4.618950 5.533029 3.074508 1.536023 2.556157 0.000000 4.762021 3.877186 4.903592 1.399021 4.203981 1.252687 6.473410 6.492403 5.778205 3.473633 4.792413 2.463619 3.613756 5.519001 4.631768 4.322067 6.031354 0.000000 2.985992 5.857802 4.680918 4.615154 1.472257 5.655882 11.171311 10.666397 10.302946 4.723420 4.151782 3.759411 2.432528 4.341772 5.864290 6.350728 7.092065 5.481088 0.000000 5.859203 5.057958 6.357653 2.392997 5.435740 2.436908 5.018195 5.016977 4.282628 4.642084 5.989973 3.775102 4.742205 6.886837 5.982939 5.652349 7.294656 1.496404 6.565607 0.000000 7.169650 6.017311 7.264817 3.696347 6.499437 2.877231 4.179934 4.803474 3.780319 5.829913 7.229503 4.952529 5.988873 7.982702 6.789324 6.171482 8.070935 2.495859 7.644342 1.419309 0.000000 5.898602 5.583774 7.053966 2.763067 5.866596 3.709342 4.805918 4.179900 3.781963 4.942393 6.177207 4.243235 4.943173 7.317734 6.724204 6.660298 7.960601 2.551166 6.823970 1.419256 2.460963 0.000000 8.299839 7.234638 8.622305 4.843415 7.727791 4.282930 2.774472 3.652888 2.497306 7.017025 8.417891 6.203677 7.150533 9.275392 8.104810 7.515919 9.332302 3.797958 8.783098 2.450532 1.406284 2.842790 0.000000 7.223817 6.875851 8.444556 4.170333 7.200971 4.883903 3.651984 2.773272 2.496401 6.294454 7.528095 5.650198 6.295623 8.706510 8.049961 7.924419 9.236390 3.834108 8.075533 2.448868 2.838940 1.407312 2.475226 0.000000 8.297063 7.581604 9.117735 5.003074 8.006587 5.084781 2.382409 2.382583 1.488164 7.187992 8.521404 6.467124 7.254243 9.569228 8.637086 8.272483 9.833353 4.290129 8.949083 2.794465 2.421523 2.424229 1.412430 1.412181 0.000000 2.809911 2.029423 3.716745 2.481875 4.236089 4.168051 9.022110 8.353110 8.058649 1.103078 2.195166 2.169706 2.963795 3.469758 3.397072 4.307726 4.273366 3.553092 5.349176 4.421654 5.683190 4.445731 6.724513 5.710278 6.709538 0.000000 2.066200 3.018648 3.350723 4.386737 4.248938 5.974138 11.369550 10.587689 10.368949 2.223095 1.102233 3.372755 3.278499 2.199080 3.652901 5.053480 4.069312 5.583480 4.952960 6.649356 7.931480 6.662929 9.040520 7.944161 9.020522 2.423628 0.000000 3.146402 2.729544 2.578355 2.124878 2.377245 2.331135 8.991121 8.904419 8.271878 2.225362 3.016134 1.099684 2.178314 3.260473 2.883620 2.941732 4.404680 2.522598 3.848153 3.998554 4.946006 4.775336 6.297196 6.163333 6.785652 3.052670 4.057371 0.000000 2.075641 4.560542 4.613994 2.497414 2.111682 4.388812 9.115776 8.370726 8.120283 3.183177 3.231046 2.228781 1.108352 4.266353 5.231915 5.802083 6.518042 3.700700 2.648452 4.533891 5.835405 4.473883 6.853463 5.731858 6.783378 3.345787 3.899409 2.990859 0.000000 3.371663 3.213138 2.134613 5.532172 4.570669 6.337890 12.667567 12.230144 11.813594 3.217322 2.201017 4.168902 4.267389 1.107554 2.761379 4.182343 2.761549 6.412889 5.335253 7.746036 8.831539 8.139656 10.106115 9.504038 10.380917 3.992815 2.354359 4.258315 5.245173 0.000000 2.572462 3.844851 2.054216 5.078969 3.104188 5.898706 12.387134 11.971635 11.534765 3.344662 2.187413 3.613407 3.233708 1.100741 3.366609 4.444212 4.017737 5.989310 3.673672 7.377401 8.476277 7.806575 9.781201 9.203850 10.078470 4.269005 2.844242 3.592590 4.239843 1.800336 0.000000 4.978797 2.727551 2.659186 3.717449 4.332022 2.557606 9.421470 9.744786 8.923922 3.345437 4.288910 3.053810 4.315290 3.988635 2.185530 1.101185 3.512984 3.431832 5.768009 4.801673 5.295243 5.893666 6.675658 7.162261 7.470971 4.169116 5.202160 2.194017 5.169744 4.655734 4.542971 0.000000 5.997819 2.726427 3.364480 4.815364 5.889955 3.782100 9.919724 10.292948 9.475972 3.950181 4.948796 4.272119 5.640598 4.601302 2.163409 1.102906 2.767474 4.519146 7.319938 5.668209 6.047229 6.686653 7.310790 7.850661 8.099237 4.578605 5.605520 3.700998 6.495470 4.899994 5.402225 1.785190 0.000000 5.851440 3.442301 2.644077 5.381847 5.347083 4.330132 11.091570 11.474585 10.641067 4.370991 4.917201 4.461521 5.510055 4.084426 2.169637 1.103701 2.838418 5.220629 6.650618 6.578197 7.010563 7.647281 8.370048 8.913226 9.206626 5.290177 5.716190 3.633651 6.507555 4.425564 4.606892 1.795217 1.796589 0.000000 5.869452 3.403157 2.800804 6.465767 6.322156 6.220879 12.683430 12.732907 12.077734 4.494607 4.545040 5.346953 6.181673 3.520893 2.176927 2.791038 1.103500 6.749182 7.457207 8.071723 8.763083 8.840256 10.063070 10.130739 10.661520 5.283072 4.895906 4.957917 7.226310 3.144073 4.268277 3.822146 3.079765 2.625290 0.000000 5.893913 2.619517 3.440597 5.892082 6.673079 5.781267 11.594821 11.582620 10.976740 3.985773 4.475643 5.081088 6.175180 4.035851 2.165092 2.814751 1.102838 6.130642 7.938350 7.256410 7.937211 7.917824 9.124106 9.106876 9.631440 4.466446 4.667635 4.915237 7.083507 3.736759 5.037230 3.794680 2.574148 3.233179 1.795589 0.000000 4.885311 2.698543 2.789821 5.923135 6.004203 6.322231 12.402439 12.140419 11.649063 3.582501 3.427528 4.825234 5.523426 2.786247 2.199629 3.519515 1.102939 6.516665 7.062501 7.751864 8.662165 8.252015 9.892372 9.533096 10.260423 4.166340 3.447523 4.817555 6.474710 2.151163 3.754145 4.363024 3.791733 3.836859 1.798649 1.779177 0.000000 3.951894 6.485973 5.007275 5.346149 2.062154 6.003496 11.689808 11.345698 10.903174 5.499621 4.956384 4.466184 3.338770 4.860202 6.272632 6.591967 7.499909 6.020723 1.100090 7.145335 8.093264 7.548393 9.260901 8.786601 9.547324 6.231025 5.817054 4.305268 3.639047 5.835697 4.076067 5.988931 7.612930 6.729283 7.722072 8.390060 7.557352 0.000000 3.405955 6.418562 5.566101 4.625238 2.135814 5.854782 10.711636 10.090618 9.808239 5.167356 4.742088 4.095173 2.712188 5.204995 6.626777 7.076366 7.906899 5.500179 1.109537 6.375659 7.467261 6.469214 8.486080 7.617911 8.528782 5.610487 5.464685 4.340813 2.451560 6.203691 4.639712 6.400974 7.978355 7.474874 8.359742 8.681988 7.868974 1.807197 0.000000 2.692210 5.937572 4.686187 5.147203 2.132367 6.393109 11.955302 11.319286 11.027607 4.781894 3.872758 4.148682 2.733625 4.025493 5.937600 6.656117 6.994252 6.169826 1.105254 7.279187 8.442397 7.438327 9.582673 8.706327 9.675088 5.383908 4.503905 4.366677 3.019341 4.887245 3.246389 6.231900 7.634959 6.941176 7.358150 7.895001 6.802075 1.809347 1.807835 0.000000 7.412052 5.989567 7.033825 4.035888 6.514427 2.531955 4.858575 5.784916 4.675894 5.978345 7.375164 5.064659 6.191257 7.927444 6.540358 5.703384 7.823007 2.664995 7.724875 2.168203 1.094239 3.442071 2.182451 3.932813 3.425935 6.010776 8.162118 4.820091 6.201819 8.773254 8.404336 4.804555 5.560117 6.434720 8.404518 7.693599 8.526773 8.051907 7.666289 8.562337 0.000000 5.082837 5.210355 6.658518 2.397993 5.366917 4.017443 5.780769 4.848674 4.669913 4.362210 5.450158 3.778727 4.281168 6.716666 6.433159 6.612211 7.632997 2.767014 6.239532 2.174206 3.445283 1.092477 3.935115 2.176801 3.423230 3.763182 5.845928 4.520542 3.722014 7.516224 7.185422 5.916640 6.736918 7.616370 8.557302 7.668913 7.789480 7.070939 5.866666 6.738734 4.333070 0.000000 9.303829 8.068608 9.410795 5.832376 8.607072 4.967609 2.428309 3.973448 2.692494 7.959175 9.383240 7.136168 8.120944 10.161139 8.848588 8.119120 10.049718 4.685651 9.671078 3.453788 2.191031 3.935098 1.092771 3.453519 2.170806 7.713590 10.033298 7.124959 7.862257 10.985642 10.666768 7.285024 7.845646 8.908295 10.724732 9.793406 10.680183 10.075958 9.389857 10.511973 2.550077 5.027531 0.000000 7.571093 7.499724 9.125108 4.837289 7.766979 5.859621 3.970511 2.424708 2.689676 6.820080 7.950431 6.280632 6.769913 9.238534 8.761255 8.773863 9.894017 4.737721 8.524047 3.452248 3.931262 2.191173 3.453004 1.092812 2.169724 6.117109 8.250255 6.917922 6.091473 10.001192 9.726433 8.054711 8.712111 9.788580 10.836496 9.765841 10.092431 9.303612 7.981416 9.080373 5.025318 2.541032 4.335290 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H19NO8</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.980445"
                                 y3="2.061265"
                                 z3="-1.097341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.395109"
                                 y3="-1.598722"
                                 z3="-1.05327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.097073"
                                 y3="-0.772529"
                                 z3="0.479743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.012054"
                                 y3="0.549703"
                                 z3="-0.148685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.543058"
                                 y3="2.286978"
                                 z3="1.282172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.283777"
                                 y3="-0.918663"
                                 z3="1.655139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-7.217175"
                                 y3="-0.719815"
                                 z3="0.372569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-6.8399"
                                 y3="0.666299"
                                 z3="-1.39921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-6.435895"
                                 y3="-0.043315"
                                 z3="-0.399908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.134185"
                                 y3="-0.17282"
                                 z3="-1.179554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.410644"
                                 y3="0.681329"
                                 z3="-1.429405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.460325"
                                 y3="0.541357"
                                 z3="0.029006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.974888"
                                 y3="1.993281"
                                 z3="-0.010723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.5812"
                                 y3="0.153694"
                                 z3="-0.564164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.450807"
                                 y3="-1.981849"
                                 z3="-0.043152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.782132"
                                 y3="-2.660623"
                                 z3="1.154018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.420222"
                                 y3="-2.908086"
                                 z3="-0.79261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.771236"
                                 y3="-0.238182"
                                 z3="0.723176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.998046"
                                 y3="3.681231"
                                 z3="1.410955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.230456"
                                 y3="-0.159379"
                                 z3="0.401164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.128507"
                                 y3="-0.886785"
                                 z3="1.225071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.721425"
                                 y3="0.607172"
                                 z3="-0.687706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.51094"
                                 y3="-0.853404"
                                 z3="0.969342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.102438"
                                 y3="0.648413"
                                 z3="-0.955344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.974782"
                                 y3="-0.083761"
                                 z3="-0.120364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.453052"
                                 y3="-0.098918"
                                 z3="-2.044063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.690829"
                                 y3="0.715383"
                                 z3="-2.494888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.717135"
                                 y3="0.076775"
                                 z3="0.992083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.194291"
                                 y3="2.732469"
                                 z3="-0.280379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.347222"
                                 y3="-0.338094"
                                 z3="-1.19506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.046519"
                                 y3="0.982368"
                                 z3="-0.00882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.032966"
                                 y3="-2.001627"
                                 z3="1.61994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.271345"
                                 y3="-3.578319"
                                 z3="0.817368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.543439"
                                 y3="-2.928406"
                                 z3="1.906918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.195625"
                                 y3="-3.282279"
                                 z3="-0.102361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.859325"
                                 y3="-3.76585"
                                 z3="-1.199905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.905531"
                                 y3="-2.395812"
                                 z3="-1.640269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.37284"
                                 y3="3.7775"
                                 z3="2.440741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.157483"
                                 y3="4.387461"
                                 z3="1.25044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.804981"
                                 y3="3.899905"
                                 z3="0.688027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.722073"
                                 y3="-1.470153"
                                 z3="2.056848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.017203"
                                 y3="1.160174"
                                 z3="-1.313618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.227288"
                                 y3="-1.402387"
                                 z3="1.585469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.512979"
                                 y3="1.227376"
                                 z3="-1.786304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                        </bondArray>
                        <formula concise="C16H19NO8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.17309999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H19NO8/c1-16(2)22-8-11-12(25-16)13(15(21-3)23-11)24-14(18)9-4-6-10(7-5-9)17(19)20/h4-7,11-13,15H,8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,19,21,22,23,24,14,20,25,11,10,12,18,13,15,9,6,7,8,5,3,1,4,2/E:(1,2)(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,14.3,18.1,19.1,20.1/rA:44OOOOOO1O1O1NCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s2;s1s10;s4s10;s1s5s12;s3s11;s2s3;s15;s15;s4s6;s5;s18;s20;s20;s21;s22;s9s23s24;s10;s11;s12;s13;s14;s14;s16;s16;s16;s17;s17;s17;s19;s19;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4292093 0.0924034 0.0846317</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 17766 NPrTT= 91533 LenC2= 14309 LenP2D= 44345.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 288 RedAO= T EigKep= 6.08D-04 NBF= 288</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 273 273 274 274 274 MxSgAt= 44 MxSgA2= 44.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.43385566097</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.52495773215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091102071177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.71770161294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.807256119205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.70272359019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.985021977250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.88072743824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.178003848050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.76456752968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.116159908556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.91122404168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.146656511994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.95923125825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048007216571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.97772706085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018495802598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.98254644974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004819388891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.98273253918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000186089438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.98276044599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027906816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.98289032419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000129878202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.98288740567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002918520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.98289145305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004047376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.98289131933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000133716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.98289147965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000160314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.98289153656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.98289154383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.98289154408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.98289154416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1275.98289154</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.270292873293e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.500739185088e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.697248442353e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=878306578.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      271402 IEndB=      271402 NGot=   939524096 MDV=    73286159</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73286159 LenY=    73202774</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  41616 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523364 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=878048271.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 5.80D+02 1.66D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 132 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 2.86D+02 3.48D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 8.00D-01 9.14D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 5.48D-04 2.95D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 1.20D-07 3.31D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 1.98D-11 9.03D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 6.91D-15 1.88D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 644 with 135 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 217.36 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">302.245 2.104 180.211 4.210 -26.143 169.621</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">475.176 14.743 324.171 14.317 -120.311 379.324</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5098.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T22:22:49.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="93">-18.82950 -18.81091 -18.81086 -18.78476 -18.78211 -18.78180 -18.78113 -18.77701 -14.22127 -10.05323 -10.01340 -10.01189 -9.99187 -9.97741 -9.97685 -9.97184 -9.96275 -9.95804 -9.95177 -9.95140 -9.94935 -9.94791 -9.94443 -9.89589 -9.88422 -1.12031 -1.03070 -0.98950 -0.97622 -0.96519 -0.95425 -0.92989 -0.91715 -0.83283 -0.76540 -0.74676 -0.72468 -0.71968 -0.68528 -0.67251 -0.65071 -0.63262 -0.61533 -0.59334 -0.58610 -0.56682 -0.55186 -0.53955 -0.51707 -0.49944 -0.49240 -0.48707 -0.47889 -0.46610 -0.45843 -0.45257 -0.44458 -0.43700 -0.43454 -0.43162 -0.42129 -0.41633 -0.41513 -0.41127 -0.40713 -0.38791 -0.38491 -0.37864 -0.37322 -0.36959 -0.36275 -0.35412 -0.35325 -0.34529 -0.34119 -0.33493 -0.33338 -0.32191 -0.31658 -0.30273 -0.29442 -0.28116 -0.27940 -0.27278 -0.26842 -0.26781 -0.26647 -0.25400 -0.24857 -0.24812 -0.23513 -0.22357 -0.21319</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="195">-0.15336 -0.09776 -0.07739 -0.01676 0.00633 0.02517 0.03725 0.04618 0.05237 0.07692 0.07891 0.08336 0.08510 0.09169 0.09506 0.10083 0.10626 0.11468 0.11846 0.12262 0.12744 0.12921 0.13120 0.13371 0.13502 0.14361 0.14644 0.15003 0.15176 0.15939 0.16604 0.16862 0.17484 0.17977 0.18410 0.18809 0.19011 0.19992 0.20144 0.20437 0.21068 0.21697 0.22077 0.22992 0.23446 0.24267 0.24347 0.25146 0.25252 0.26432 0.26869 0.26960 0.28715 0.29216 0.29711 0.30149 0.30220 0.30576 0.30653 0.31141 0.31554 0.32155 0.32363 0.33121 0.33560 0.33705 0.34589 0.35662 0.35858 0.36159 0.37199 0.37375 0.37714 0.38145 0.38499 0.39234 0.39657 0.40471 0.40985 0.41433 0.43093 0.43322 0.44225 0.45555 0.46159 0.46515 0.47548 0.48986 0.49654 0.51056 0.51744 0.52983 0.53866 0.54742 0.54857 0.55291 0.58655 0.60336 0.61792 0.63290 0.65706 0.66245 0.66328 0.67016 0.68071 0.69978 0.71285 0.72258 0.73709 0.74752 0.77651 0.78142 0.80106 0.81392 0.81686 0.83049 0.84872 0.87053 0.87568 0.87842 0.88970 0.89661 0.90547 0.92691 0.93063 0.93386 0.95055 0.96204 0.97639 0.98742 1.00250 1.00995 1.01834 1.01886 1.02828 1.03344 1.04694 1.06079 1.06649 1.08532 1.08986 1.10011 1.10485 1.12869 1.13036 1.15227 1.15293 1.16806 1.18046 1.20789 1.22100 1.22534 1.25488 1.27128 1.30132 1.32159 1.32449 1.33721 1.36505 1.41662 1.44185 1.50673 1.53539 1.64582 1.68935 1.71433 1.73315 1.78637 1.82766 1.87433 22.23657 22.38985 22.45359 22.46540 22.50381 22.53404 22.53686 22.54754 22.56702 22.60946 22.61861 22.62634 22.64819 22.65962 22.68630 22.73802 31.33111 41.43814 41.49578 41.50747 41.52144 41.54118 41.54413 41.55930 41.59304</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="44">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O O O O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">-0.246921 -0.267161 -0.256644 -0.308123 -0.256383 -0.238981 -0.199389 -0.200719 0.027829 -0.194243 -0.088110 -0.050674 -0.080130 -0.358659 0.366392 -0.697912 -0.704203 0.225105 -0.502275 0.226791 -0.315108 -0.312317 -0.352252 -0.345707 0.388559 0.272101 0.246319 0.316958 0.241441 0.208681 0.252242 0.267957 0.213380 0.220124 0.222163 0.237427 0.220188 0.237964 0.206666 0.233384 0.282228 0.279901 0.292025 0.290087</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O O O O O O O N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.246921 -0.267161 -0.256644 -0.308123 -0.256383 -0.238981 -0.199389 -0.200719 0.027829 0.077858 0.158209 0.266285 0.161311 0.102264 0.366392 0.003549 -0.024424 0.225105 0.175739 0.226791 -0.032881 -0.032416 -0.060227 -0.055620 0.388559</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.11091213e+00 4.38367469e-01 -4.01821485e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.02244714e+02 2.10427322e+00 1.80211014e+02 4.21033913e+00 -2.61433927e+01 1.69621239e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.6199 -4.5298 -0.0009 -0.0006 -0.0005 4.2958 20.1232 24.1516 32.4455</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="126">19.7691 23.9314 32.3070 52.6414 53.5303 64.9199 70.1323 86.1236 90.4007 111.7959 132.2278 151.9216 167.6825 183.3972 195.4075 216.3415 233.1035 243.6504 249.5127 284.7553 295.6843 311.5911 328.2900 343.9571 372.5069 409.9918 411.1849 435.7457 443.3591 460.2200 466.8458 479.9401 487.8766 515.2223 521.6061 555.7372 623.5654 628.8362 649.8008 658.7402 679.1333 683.2690 695.3968 743.8957 762.4344 765.5898 774.1651 801.5959 823.5442 863.1519 864.3733 879.6158 888.8606 912.1744 922.8641 928.4509 965.6918 974.3195 989.9283 1004.3492 1005.2368 1011.7597 1021.7278 1042.3100 1052.8638 1060.5047 1067.3838 1087.1873 1089.9587 1109.8329 1113.8725 1119.9973 1142.1924 1152.8501 1176.5129 1199.6935 1212.5067 1215.7741 1228.1439 1239.8676 1249.1706 1254.5559 1268.6627 1283.7051 1293.5506 1314.1004 1329.9325 1345.4869 1349.5830 1363.3570 1368.2830 1380.5784 1399.5687 1405.3253 1415.1010 1431.0245 1445.3364 1451.1269 1457.4303 1464.5653 1471.3628 1474.8615 1478.0200 1483.5883 1591.5242 1609.6355 1628.0470 2956.4896 2991.0565 2996.0901 3002.2519 3007.5566 3054.6212 3058.7291 3072.9891 3101.2085 3103.0803 3107.1146 3107.9145 3111.2663 3122.0431 3124.3431 3165.2577 3176.3022 3188.1586 3194.0309</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">6.7985 5.5380 4.8341 5.6224 6.9699 3.6883 5.5649 6.8451 5.6076 2.5525 1.7192 1.5793 1.5822 5.9858 1.3491 2.9945 5.6457 3.0130 3.9896 7.4060 5.5036 3.7112 4.9462 4.0380 3.3994 2.8826 2.7177 4.9693 4.2640 4.2757 4.2760 4.1763 8.9343 5.9781 5.2879 5.1208 7.0998 6.4123 6.3142 8.0074 4.7042 4.0580 6.2140 3.3842 5.0907 4.8939 5.2886 6.8374 5.1495 2.7033 1.5894 4.4500 1.6652 3.5205 1.5658 3.6243 2.9880 4.3062 1.3610 1.4256 2.9851 1.3687 5.0147 2.9869 3.9264 5.6206 4.6339 2.5897 3.2764 1.3282 1.2881 3.1618 1.9137 1.4402 1.2339 2.1273 3.2155 2.4510 1.3980 3.1879 1.5751 1.9567 1.2934 1.3570 1.2630 1.2145 1.2168 1.3924 1.2779 1.3361 7.8508 1.2674 1.2166 8.1895 4.5289 1.1510 1.0664 1.0540 1.0505 1.0579 1.0623 2.4124 1.0528 1.0548 8.7504 6.3646 11.1499 1.0357 1.0644 1.0860 1.0376 1.0364 1.0987 1.0860 1.0886 1.0991 1.1002 1.0975 1.0861 1.0995 1.0994 1.1012 1.0901 1.0890 1.0959 1.0973</array>
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                        id="a4"
                        x3="-0.126504"
                        y3="0.123376"
                        z3="0.48889"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.616276"
                        y3="2.194314"
                        z3="1.54071"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.198084"
                        y3="0.847124"
                        z3="-1.737042"/>
                  <atom elementType="O"
                        id="a7"
                        x3="6.812075"
                        y3="0.078152"
                        z3="-1.888342"/>
                  <atom elementType="O"
                        id="a8"
                        x3="6.767259"
                        y3="-0.666421"
                        z3="0.267221"/>
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                        id="a9"
                        x3="6.190122"
                        y3="-0.224992"
                        z3="-0.799283"/>
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                        id="a10"
                        x3="-2.22024"
                        y3="-1.19578"
                        z3="0.74806"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.366687"
                        y3="-0.978115"
                        z3="1.77744"/>
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                        id="a12"
                        x3="-1.601896"
                        y3="0.225638"
                        z3="0.59982"/>
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                        id="a13"
                        x3="-1.952969"
                        y3="0.966231"
                        z3="1.904698"/>
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                        id="a14"
                        x3="-4.668995"
                        y3="-0.572347"
                        z3="1.044919"/>
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                        id="a15"
                        x3="-3.830536"
                        y3="-1.262757"
                        z3="-1.175465"/>
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                        id="a16"
                        x3="-3.363708"
                        y3="-0.607724"
                        z3="-2.477033"/>
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                        id="a17"
                        x3="-4.810705"
                        y3="-2.42263"
                        z3="-1.406401"/>
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                        id="a18"
                        x3="0.451611"
                        y3="0.448772"
                        z3="-0.742841"/>
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                        id="a19"
                        x3="-2.931797"
                        y3="3.046689"
                        z3="2.698917"/>
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                        id="a20"
                        x3="1.936236"
                        y3="0.263306"
                        z3="-0.716083"/>
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                        id="a21"
                        x3="2.663023"
                        y3="0.585307"
                        z3="-1.891895"/>
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                        id="a22"
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                        y3="-0.219851"
                        z3="0.433124"/>
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                        y3="0.428579"
                        z3="-1.927282"/>
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                        id="a24"
                        x3="4.012317"
                        y3="-0.382343"
                        z3="0.410851"/>
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                        id="a25"
                        x3="4.712039"
                        y3="-0.054379"
                        z3="-0.771132"/>
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                        x3="-1.45015"
                        y3="-1.861473"
                        z3="1.173024"/>
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                        id="a27"
                        x3="-3.531052"
                        y3="-1.861712"
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                        x3="-2.003778"
                        y3="0.774006"
                        z3="-0.264523"/>
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                        id="a29"
                        x3="-1.074967"
                        y3="1.163932"
                        z3="2.551592"/>
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                        id="a30"
                        x3="-5.414117"
                        y3="-1.39089"
                        z3="1.083089"/>
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                        id="a31"
                        x3="-5.098346"
                        y3="0.330424"
                        z3="1.505671"/>
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                        id="a32"
                        x3="-2.600646"
                        y3="0.162736"
                        z3="-2.285366"/>
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                        id="a33"
                        x3="-2.921221"
                        y3="-1.374041"
                        z3="-3.135338"/>
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                        id="a34"
                        x3="-4.222201"
                        y3="-0.143305"
                        z3="-2.992262"/>
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                        id="a35"
                        x3="-5.687993"
                        y3="-2.068991"
                        z3="-1.974748"/>
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                        id="a36"
                        x3="-4.305069"
                        y3="-3.214229"
                        z3="-1.98429"/>
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                        id="a37"
                        x3="-5.149612"
                        y3="-2.869566"
                        z3="-0.456735"/>
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                        id="a38"
                        x3="-3.397798"
                        y3="3.952308"
                        z3="2.283111"/>
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                        id="a39"
                        x3="-2.009156"
                        y3="3.31979"
                        z3="3.251386"/>
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                        id="a40"
                        x3="-3.632697"
                        y3="2.535684"
                        z3="3.383899"/>
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                        id="a41"
                        x3="2.114019"
                        y3="0.954675"
                        z3="-2.7634"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.040763"
                        y3="-0.464885"
                        z3="1.329885"/>
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                        id="a43"
                        x3="4.647352"
                        y3="0.667934"
                        z3="-2.81722"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.564834"
                        y3="-0.7533"
                        z3="1.277658"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.17309999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H19NO8/c1-16(2)22-8-11-12(25-16)13(15(21-3)23-11)24-14(18)9-4-6-10(7-5-9)17(19)20/h4-7,11-13,15H,8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,19,21,22,23,24,14,20,25,11,10,12,18,13,15,9,6,7,8,5,3,1,4,2/E:(1,2)(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,14.3,18.1,19.1,20.1/rA:44OOOOOO1O1O1NCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s2;s1s10;s4s10;s1s5s12;s3s11;s2s3;s15;s15;s4s6;s5;s18;s20;s20;s21;s22;s9s23s24;s10;s11;s12;s13;s14;s14;s16;s16;s16;s17;s17;s17;s19;s19;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
