<?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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000290758</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Apr-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="S"
                        id="a1"
                        x3="0.36891"
                        y3="1.8023"
                        z3="2.4898"/>
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                        x3="1.83142"
                        y3="1.18405"
                        z3="0.4536"/>
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                        x3="-2.25559"
                        y3="1.20886"
                        z3="-1.83788"/>
                  <atom elementType="O"
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                        x3="-0.42825"
                        y3="-0.58466"
                        z3="2.50749"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.79364"
                        y3="3.1291"
                        z3="-0.29214"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.05363"
                        y3="3.47214"
                        z3="-1.47032"/>
                  <atom elementType="O"
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                        x3="-2.00802"
                        y3="0.84661"
                        z3="1.67447"/>
                  <atom elementType="O"
                        id="a8"
                        x3="5.75765"
                        y3="-3.60939"
                        z3="1.16075"/>
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                        x3="7.14319"
                        y3="-2.1946"
                        z3="0.29128"/>
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                        x3="-0.40885"
                        y3="1.95293"
                        z3="-0.7898"/>
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                        x3="6.03763"
                        y3="-2.51387"
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                        y3="2.95359"
                        z3="-0.0110"/>
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                        x3="-0.15755"
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                        z3="1.41711"/>
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                        z3="-0.00211"/>
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                        z3="-2.48576"/>
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                        z3="-1.64653"/>
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                        x3="2.95238"
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                        x3="-1.23357"
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                        y3="-0.24215"
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                        y3="-1.51785"
                        z3="-0.28849"/>
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                        x3="-0.01718"
                        y3="-3.23425"
                        z3="0.5361"/>
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                        id="a31"
                        x3="-6.69845"
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                        z3="-1.52572"/>
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                        x3="-5.5646"
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                        z3="0.50796"/>
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                        x3="-6.63885"
                        y3="-0.44658"
                        z3="-0.12828"/>
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                        y3="-1.87396"
                        z3="-1.60163"/>
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                        z3="-0.78029"/>
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                        z3="-1.84945"/>
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                        z3="-0.56632"/>
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                        z3="-3.4689"/>
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                        z3="-2.62013"/>
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                        z3="2.35648"/>
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                        y3="-1.11602"
                        z3="1.39685"/>
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                        z3="-0.40731"/>
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                        z3="-3.37305"/>
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                        z3="0.25639"/>
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                        x3="3.50028"
                        y3="-2.83661"
                        z3="1.52585"/>
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                        y3="-0.01074"
                        z3="-0.27548"/>
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                        id="a51"
                        x3="-2.2433"
                        y3="-0.71138"
                        z3="-0.10556"/>
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                        id="a52"
                        x3="0.45037"
                        y3="-3.76618"
                        z3="1.36321"/>
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                        id="a53"
                        x3="-7.53414"
                        y3="-0.97057"
                        z3="-2.02282"/>
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                        id="a54"
                        x3="-5.51373"
                        y3="0.21124"
                        z3="1.59569"/>
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                        id="a55"
                        x3="-7.42786"
                        y3="-0.90925"
                        z3="0.46167"/>
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                        id="a56"
                        x3="-1.67103"
                        y3="-1.33296"
                        z3="-2.42881"/>
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                        id="a57"
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                        y3="-4.40717"
                        z3="-0.97299"/>
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                        id="a58"
                        x3="-0.06254"
                        y3="-3.1921"
                        z3="-2.87403"/>
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               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
                  <bond atomRefs2="a33 a55" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a56" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a57" order="S"/>
                  <bond atomRefs2="a36 a58" order="S"/>
               </bondArray>
               <formula concise="C25H22N2O8S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">488.34109999999964</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/C25H22N2O8S/c28-23(35-21-13-11-20(12-14-21)27(31)32)22(26-24(29)33-15-18-7-3-1-4-8-18)17-36-25(30)34-16-19-9-5-2-6-10-19/h1-14,22,26H,15-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,36,31,32,34,35,24,25,29,30,27,28,21,22,16,19,13,17,20,26,18,12,14,15,23,10,11,5,6,7,8,9,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,23.3,24.3,25.3,28.1,29.1,30.1,31.1,32.1/rA:58SOOOO1O1O1O1O1NNCCC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8s9;s10;s1s12;s2s5s12;s3s6s10;s3;s16;s2;s4;s19;s18;s18;s1s4s7;s17;s17;s11;s21s26;s22s26;s20;s20;s24;s25;s31s32;s29;s30;s34s35;s12;s13;s13;s10;s16;s16;s19;s19;s21;s22;s24;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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            </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-19320.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=000290758.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000290758</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
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                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">32 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">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 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="60">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 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 2 2 3 3 4 4 5 6 7 8 9 10 10 10 11 12 12 12 13 13 16 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 24 24 25 25 26 26 27 28 29 29 30 30 31 31 32 32 33 34 34 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">13 23 14 18 15 16 19 23 14 15 23 11 11 12 15 40 26 13 14 37 38 39 17 41 42 24 25 21 22 20 43 44 29 30 27 45 28 46 31 47 32 48 27 28 49 50 34 51 35 52 33 53 33 54 55 36 56 36 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.8108 1.7901 1.3934 1.3913 1.3799 1.4672 1.4773 1.3501 1.1956 1.2122 1.2012 1.2216 1.2207 1.4769 1.4028 1.0281 1.4722 1.5294 1.5386 1.1373 1.1162 1.1116 1.5018 1.1063 1.1109 1.4036 1.4008 1.4096 1.3984 1.4998 1.1059 1.1056 1.4029 1.4024 1.3867 1.0957 1.3941 1.0945 1.3971 1.0882 1.3979 1.0933 1.4105 1.4049 1.0963 1.0971 1.3966 1.0961 1.398 1.0889 1.3991 1.089 1.398 1.0893 1.0884 1.3988 1.0913 1.3988 1.0896 1.0893</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="97">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 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">13 14 15 19 12 12 15 8 8 9 10 10 10 13 13 14 1 1 1 12 12 38 2 2 5 3 3 6 3 3 3 17 17 41 16 16 24 2 2 21 4 4 4 20 20 43 19 19 29 18 18 27 18 18 28 1 1 4 17 17 31 17 17 32 11 11 27 21 21 26 22 22 26 20 20 34 20 20 35 24 24 33 25 25 33 31 31 32 29 29 36 30 30 36 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 2 3 4 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 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 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">23 18 16 23 15 40 40 9 26 26 13 14 37 14 37 37 12 38 39 38 39 39 5 12 12 6 10 10 17 41 42 41 42 42 24 25 25 21 22 22 20 43 44 43 44 44 29 30 30 27 45 45 28 46 46 4 7 7 31 47 47 32 48 48 27 28 28 26 49 49 26 50 50 34 51 51 35 52 52 33 53 53 33 54 54 32 55 55 36 56 56 36 57 57 35 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="97">99.944 124.9322 116.3014 117.5642 118.1542 117.5302 118.9593 124.6383 117.6143 117.7472 114.5536 107.0737 107.9674 110.5456 108.7173 107.7514 110.7433 111.3368 107.2691 110.4798 111.3531 105.5057 124.6496 106.7797 128.5524 125.1283 107.9117 126.8446 108.4608 102.2753 110.1458 113.5199 111.8485 110.1431 118.8787 121.1594 119.9493 111.7488 125.2635 122.9854 107.9753 100.8697 109.1659 114.371 113.2963 110.31 119.8773 120.2213 119.8933 118.3132 119.7635 121.923 118.1526 121.2604 120.5864 105.6764 126.8669 127.4553 119.865 120.4381 119.6967 119.8932 120.2582 119.8466 119.1616 119.5183 121.3201 119.5167 120.9798 119.5035 119.7093 120.5788 119.712 119.9835 120.4958 119.5206 119.8752 120.3642 119.7604 120.1958 119.8375 119.9667 120.219 119.6351 120.1456 119.8765 120.0161 120.1074 120.1172 119.3762 120.5065 120.177 119.8569 119.966 119.9485 120.0564 119.9951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="132">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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="132">23 23 23 13 13 18 18 14 14 16 16 15 15 15 23 23 23 19 19 15 15 15 40 40 40 12 12 40 40 8 8 9 9 10 10 10 14 14 14 37 37 37 10 10 13 13 37 37 3 3 41 41 42 42 16 16 25 25 16 16 24 24 2 2 22 22 2 2 21 21 4 4 43 43 44 44 19 19 30 30 19 19 29 29 18 18 45 45 18 18 46 46 17 17 47 47 17 17 48 48 11 11 28 28 11 11 27 27 20 20 51 51 20 20 52 52 24 24 53 53 25 25 54 54 29 29 56 56 30 30 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="132">1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="132">13 13 13 23 23 14 14 18 18 15 15 16 16 16 19 19 19 23 23 12 12 12 12 12 12 15 15 15 15 26 26 26 26 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 24 24 24 24 25 25 25 25 21 21 21 21 22 22 22 22 20 20 20 20 20 20 29 29 29 29 30 30 30 30 27 27 27 27 28 28 28 28 31 31 31 31 32 32 32 32 27 27 27 27 28 28 28 28 34 34 34 34 35 35 35 35 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="132">12 38 39 4 7 5 12 21 22 6 10 17 41 42 20 43 44 1 7 13 14 37 13 14 37 3 6 3 6 27 28 27 28 1 38 39 1 38 39 1 38 39 2 5 2 5 2 5 24 25 24 25 24 25 31 47 31 47 32 48 32 48 27 45 27 45 28 46 28 46 29 30 29 30 29 30 34 51 34 51 35 52 35 52 26 49 26 49 26 50 26 50 33 53 33 53 33 54 33 54 21 49 21 49 22 50 22 50 36 56 36 56 36 57 36 57 32 55 32 55 31 55 31 55 35 58 35 58 34 58 34 58</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="132">-84.1621 39.1777 154.1379 159.6069 -19.9904 -8.4595 172.9831 178.1102 -2.431 -3.0204 -179.3333 -113.6831 126.105 9.0264 84.7561 -154.9759 -38.8132 -173.4302 6.1641 79.4016 -157.6454 -41.8665 -74.5256 48.4274 164.2063 -170.4075 13.3608 -16.8591 166.9092 0.915 -179.119 -179.1985 0.7676 76.7589 -47.0739 -163.9728 -44.3017 -168.1345 74.9666 -162.3858 73.7815 -43.1174 -53.2263 128.2912 72.1781 -106.3043 -169.1487 12.3688 -143.2974 37.9924 -30.3586 150.9311 95.0313 -83.679 -178.3983 1.4687 0.3279 -179.805 178.6119 -1.8971 -0.0847 179.4063 178.9684 -1.2225 -0.5047 179.3044 -178.9136 1.3733 0.4871 -179.226 -79.6844 99.2773 168.9311 -12.1071 41.3459 -139.6924 178.2643 -1.8573 -0.7008 179.1775 -178.8487 1.3081 0.1128 -179.7303 0.0897 -179.9286 -179.7151 0.2666 -0.057 179.9204 179.6581 -0.3645 -0.3054 179.7793 179.8266 -0.0887 -0.1824 -179.9853 -179.6755 0.5216 -179.7102 0.3079 0.3245 -179.6575 179.6925 -0.2851 -0.3422 179.6802 0.7183 -179.1407 -179.1613 0.9797 0.459 -179.6933 -179.6969 0.1508 0.0392 -179.9749 179.9544 -0.0597 0.2056 -179.7802 -179.9925 0.0217 -0.1469 179.7972 179.7105 -0.3454 -0.4435 179.6124 179.709 -0.2351</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="132">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|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">299</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">348</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">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 34980 NPrTT= 179922 LenC2= 28020 LenP2D= 82945.</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= 412 RedAO= T EigKep= 4.77D-04 NBF= 412</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412</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 29 out of a maximum of 299</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="289">3.57130 3.49095 2.66409 2.68798 2.65611 2.82744 2.88211 2.60842 2.34948 2.38162 2.35686 2.44175 2.44014 2.75789 2.59844 1.92849 2.80074 2.95106 2.89360 2.09414 2.08134 2.08175 2.85994 2.08466 2.09001 2.67635 2.68222 2.67382 2.67631 2.85482 2.07880 2.08378 2.68305 2.68107 2.65334 2.06728 2.66234 2.05962 2.67241 2.07365 2.66745 2.06978 2.67113 2.66649 2.06458 2.06541 2.67021 2.06961 2.66977 2.07253 2.67039 2.07063 2.67575 2.07118 2.07075 2.67483 2.06964 2.67580 2.07065 2.07107 1.72485 2.19202 2.02097 2.02513 2.08627 2.09697 2.09619 2.16563 2.05772 2.05984 1.99023 1.96023 1.88800 1.91065 1.83660 1.86997 1.98361 1.89409 1.83113 1.90530 1.92367 1.92478 2.18898 1.92467 2.16860 2.18628 1.91511 2.18172 1.92446 1.84988 1.86969 1.94666 1.95657 1.91199 2.09793 2.10340 2.08149 1.97550 2.17920 2.12822 1.90487 1.78554 1.88391 1.97245 1.96779 1.93813 2.10034 2.09957 2.08275 2.08439 2.08542 2.11335 2.06666 2.10973 2.10673 1.87556 2.19999 2.20764 2.10425 2.08900 2.08993 2.09699 2.09212 2.09399 2.07573 2.07888 2.12857 2.07209 2.12256 2.08853 2.08644 2.11261 2.08414 2.09839 2.09647 2.08832 2.10223 2.08766 2.09328 2.09396 2.09305 2.09618 2.10093 2.08876 2.09346 2.08868 2.09655 2.09796 2.09727 2.08497 2.10091 2.09385 2.09361 2.09568 2.09183 2.09634 2.09495 -1.46989 0.65331 2.71066 2.91848 -0.22285 0.05857 -3.03791 2.88325 -0.28315 -0.01857 3.13554 -2.11223 2.06166 0.02127 1.52911 -2.66056 -0.61517 -2.90437 0.23696 1.33041 -2.76628 -0.70614 -1.71823 0.46827 2.52841 -3.11459 0.03948 -0.06591 3.08816 0.00239 -3.14001 -3.13984 0.00095 1.29403 -0.82292 -2.93949 -0.91849 -3.03545 1.13117 -2.92300 1.24323 -0.87335 -0.29591 2.89016 1.93350 -1.16362 -2.36670 0.81937 -2.17832 0.99229 -0.12797 3.04264 2.02343 -1.08914 -3.10034 0.03766 0.01260 -3.13259 3.10599 -0.04902 -0.00686 3.12131 3.11670 -0.03310 -0.00090 3.13248 -3.11343 0.04015 0.00129 -3.12831 -1.59578 1.51078 2.71328 -0.46335 0.49753 -2.67909 3.09713 -0.04212 -0.00976 3.13417 -3.10299 0.03325 0.00393 3.14016 -0.00071 3.13808 -3.13395 0.00483 -0.00006 -3.14129 3.12956 -0.01167 -0.00832 3.13742 3.13686 -0.00058 -0.00313 -3.13526 -3.13129 0.01977 -3.14047 0.00388 0.00195 -3.13689 3.14085 -0.00109 -0.00157 3.13967 0.00848 3.14040 -3.13545 -0.00352 0.00322 -3.12897 -3.13300 0.01800 -0.00177 -3.14117 3.13567 -0.00373 0.00747 -3.13631 3.13957 -0.00421 -0.00127 3.12854 -3.13310 -0.00330 -0.00456 -3.13438 3.12761 -0.00221</array>
                     </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">0.000185 0.000025 0.007885 0.002013</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">-3.867960e-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="60">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 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 2 2 3 3 4 4 5 6 7 8 9 10 10 10 11 12 12 12 13 13 16 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 24 24 25 25 26 26 27 28 29 29 30 30 31 31 32 32 33 34 34 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">13 23 14 18 15 16 19 23 14 15 23 11 11 12 15 40 26 13 14 37 38 39 17 41 42 24 25 21 22 20 43 44 29 30 27 45 28 46 31 47 32 48 27 28 49 50 34 51 35 52 33 53 33 54 55 36 56 36 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.8898 1.8473 1.4097 1.4224 1.4056 1.4962 1.5251 1.3803 1.2432 1.2603 1.2472 1.2921 1.2912 1.4594 1.375 1.0205 1.4821 1.5617 1.5314 1.1082 1.1014 1.1016 1.5134 1.1032 1.106 1.4163 1.4194 1.4149 1.4162 1.5107 1.1001 1.1027 1.4198 1.4187 1.4041 1.0939 1.4088 1.0899 1.4142 1.0973 1.4115 1.0953 1.4135 1.411 1.0925 1.093 1.413 1.0952 1.4128 1.0967 1.4131 1.0957 1.4159 1.096 1.0958 1.4154 1.0952 1.4159 1.0957 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-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 =    0.0001|-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 =    0.0|-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|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="97">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 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">13 14 15 19 12 12 15 8 8 9 10 10 10 13 13 14 1 1 1 12 12 38 2 2 5 3 3 6 3 3 3 17 17 41 16 16 24 2 2 21 4 4 4 20 20 43 19 19 29 18 18 27 18 18 28 1 1 4 17 17 31 17 17 32 11 11 27 21 21 26 22 22 26 20 20 34 20 20 35 24 24 33 25 25 33 31 31 32 29 29 36 30 30 36 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 2 3 4 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 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 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">23 18 16 23 15 40 40 9 26 26 13 14 37 14 37 37 12 38 39 38 39 39 5 12 12 6 10 10 17 41 42 41 42 42 24 25 25 21 22 22 20 43 44 43 44 44 29 30 30 27 45 45 28 46 46 4 7 7 31 47 47 32 48 48 27 28 28 26 49 49 26 50 50 34 51 51 35 52 52 33 53 53 33 54 54 32 55 55 36 56 56 36 57 57 35 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="97">98.8417 125.581 115.7968 116.0406 119.5281 120.1495 120.1116 124.0828 117.8979 118.0193 114.0228 112.323 108.1685 109.4822 105.2302 107.1351 113.6701 108.5095 104.9079 109.1757 110.2116 110.2823 125.4038 110.2983 124.2441 125.2628 109.7296 125.0042 110.2636 105.9868 107.1339 111.5361 112.1073 109.5401 120.2017 120.5166 119.2609 113.191 124.8519 121.9415 109.1372 102.3092 107.9372 113.0174 112.742 111.0477 120.3392 120.2975 119.3334 119.4226 119.4895 121.0861 118.4101 120.8761 120.7103 107.4615 126.0506 126.4879 120.564 119.6915 119.7442 120.1487 119.8711 119.9756 118.932 119.1118 121.9562 118.7247 121.6121 119.663 119.5448 121.0442 119.411 120.2284 120.1201 119.6514 120.4487 119.6147 119.9359 119.9755 119.923 120.1011 120.3741 119.6778 119.9459 119.6728 120.123 120.2041 120.165 119.4591 120.3736 119.9693 119.9551 120.0734 119.8527 120.1115 120.0323</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">-DE/DX =   -0.0001|-DE/DX =    0.0002|-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 =    0.0001|-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 =   -0.0001|-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|-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="131">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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="131">23 23 23 13 13 18 18 14 14 16 16 15 15 15 23 23 23 19 19 15 15 15 40 40 40 12 12 40 40 8 8 9 9 10 10 10 14 14 14 37 37 37 10 10 13 13 37 37 3 3 41 41 42 42 16 16 25 25 16 16 24 24 2 2 22 22 2 2 21 21 4 4 43 43 44 44 19 19 30 30 19 19 29 29 18 18 45 45 18 18 46 46 17 17 47 47 17 17 48 48 11 11 28 28 11 11 27 27 20 20 51 51 20 20 52 52 24 24 53 53 25 25 54 54 29 29 56 56 30 30 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="131">1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="131">13 13 13 23 23 14 14 18 18 15 15 16 16 16 19 19 19 23 23 12 12 12 12 12 12 15 15 15 15 26 26 26 26 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 24 24 24 24 25 25 25 25 21 21 21 21 22 22 22 22 20 20 20 20 20 20 29 29 29 29 30 30 30 30 27 27 27 27 28 28 28 28 31 31 31 31 32 32 32 32 27 27 27 27 28 28 28 28 34 34 34 34 35 35 35 35 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="131">12 38 39 4 7 5 12 21 22 6 10 17 41 42 20 43 44 1 7 13 14 37 13 14 37 3 6 3 6 27 28 27 28 1 38 39 1 38 39 1 38 39 2 5 2 5 2 5 24 25 24 25 24 25 31 47 31 47 32 48 32 48 27 45 27 45 28 46 28 46 29 30 29 30 29 30 34 51 34 51 35 52 35 52 26 49 26 49 26 50 26 50 33 53 33 53 33 54 33 54 21 49 21 49 22 50 22 50 36 56 36 56 36 57 36 57 32 55 32 55 31 55 31 55 35 58 35 58 34 58 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="131">-84.1709 37.494 155.3608 167.2166 -12.7648 3.3516 -174.0671 165.2451 -16.1723 -0.9969 179.6478 -121.0773 118.071 1.173 87.53 -152.5136 -35.3192 -166.4451 13.5363 76.2717 -158.4374 -40.4059 -98.4585 26.8325 144.8639 -178.4553 2.1873 -3.7232 176.9195 0.1295 -179.9169 -179.9048 0.0488 74.1484 -47.1453 -168.4187 -52.6341 -173.9278 64.7988 -167.4821 71.2243 -50.0492 -17.0029 165.5423 110.736 -66.7188 -135.6442 46.901 -124.874 56.7984 -7.402 174.2704 115.8557 -62.4719 -177.6286 2.1681 0.7199 -179.4833 177.951 -2.8234 -0.3922 178.8334 178.576 -1.8927 -0.0534 179.478 -178.3904 2.2866 0.0742 -179.2487 -91.4317 86.5643 155.452 -26.5521 28.4973 -153.5067 177.4588 -2.424 -0.5565 179.5608 -177.7913 1.9005 0.2247 179.9165 -0.0374 179.7982 -179.5611 0.2745 -0.0042 -179.983 179.32 -0.6589 -0.4756 179.7653 179.7277 -0.0314 -0.1784 -179.6364 -179.4032 1.1388 -179.9394 0.2218 0.1084 -179.7305 179.9603 -0.0606 -0.0876 179.8915 0.4821 179.9264 -179.6346 -0.1903 0.1825 -179.2789 -179.5083 1.0303 -0.1008 -179.9735 179.6578 -0.2148 0.4267 -179.7008 179.8833 -0.2442 -0.0711 179.2528 -179.5103 -0.1864 -0.2604 -179.5848 179.2003</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="131">-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|-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>
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                  </module>
                  <module cmlx:templateRef="l103.catchall">
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                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
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               </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>
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                                 id="a1"
                                 x3="0.368906"
                                 y3="1.802303"
                                 z3="2.489796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a2"
                                 x3="1.831418"
                                 y3="1.184048"
                                 z3="0.453596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a3"
                                 x3="-2.255592"
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                                 z3="-1.837877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.428254"
                                 y3="-0.584656"
                                 z3="2.507489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="O"
                                 id="a5"
                                 x3="2.793636"
                                 y3="3.1291"
                                 z3="-0.29214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="O"
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                                 x3="-2.053632"
                                 y3="3.472138"
                                 z3="-1.470322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-2.008025"
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                           <atom elementType="N"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.348298"
                                 y3="2.953587"
                                 z3="-0.011004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.157546"
                                 y3="3.162854"
                                 z3="1.41711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.818742"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-1.63336"
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                           <atom elementType="C"
                                 id="a17"
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                                 y3="0.747961"
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                           </atom>
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                                 y3="0.616055"
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                                 id="a24"
                                 x3="-5.687476"
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                                 z3="-2.286642">
                              <property dictRef="g:atomicType">
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                                 id="a25"
                                 x3="-4.552306"
                                 y3="0.781459"
                                 z3="-0.247437">
                              <property dictRef="g:atomicType">
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                                 id="a26"
                                 x3="4.963921"
                                 y3="-1.509287"
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                                 id="a27"
                                 x3="3.678966"
                                 y3="-1.840779"
                                 z3="1.103727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.237113"
                                 y3="-0.242154"
                                 z3="0.083831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.523849"
                                 y3="-1.517848"
                                 z3="-0.288492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.017182"
                                 y3="-3.234245"
                                 z3="0.536099">
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                              </property>
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                                 id="a31"
                                 x3="-6.698445"
                                 y3="-0.480325"
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                                 x3="-6.638847"
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                                 id="a34"
                                 x3="-1.208449"
                                 y3="-1.873957"
                                 z3="-1.60163">
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                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="0.285446"
                                 y3="-3.594634"
                                 z3="-0.780285">
                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
                                 id="a36"
                                 x3="-0.3053"
                                 y3="-2.912984"
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                                 id="a38"
                                 x3="-1.267591"
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                                 z3="1.425006">
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                                 id="a39"
                                 x3="0.243634"
                                 y3="4.102477"
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                           </atom>
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                                 id="a40"
                                 x3="-0.25644"
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                                 z3="-0.565043">
                              <property dictRef="g:atomicType">
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                           </atom>
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                                 x3="0.985369"
                                 y3="-4.407168"
                                 z3="-0.972993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-0.062535"
                                 y3="-3.192098"
                                 z3="-2.874028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a32" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a54" order="S"/>
                           <bond atomRefs2="a33 a55" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a56" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a35 a57" order="S"/>
                           <bond atomRefs2="a36 a58" order="S"/>
                        </bondArray>
                        <formula concise="C25H22N2O8S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">488.34109999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H22N2O8S/c28-23(35-21-13-11-20(12-14-21)27(31)32)22(26-24(29)33-15-18-7-3-1-4-8-18)17-36-25(30)34-16-19-9-5-2-6-10-19/h1-14,22,26H,15-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,36,31,32,34,35,24,25,29,30,27,28,21,22,16,19,13,17,20,26,18,12,14,15,23,10,11,5,6,7,8,9,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,23.3,24.3,25.3,28.1,29.1,30.1,31.1,32.1/rA:58SOOOO1O1O1O1O1NNCCC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8s9;s10;s1s12;s2s5s12;s3s6s10;s3;s16;s2;s4;s19;s18;s18;s1s4s7;s17;s17;s11;s21s26;s22s26;s20;s20;s24;s25;s31s32;s29;s30;s34s35;s12;s13;s13;s10;s16;s16;s19;s19;s21;s22;s24;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1807716 0.0662884 0.0583250</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                        <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">35  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">36  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">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>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">58  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>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.8547 -0.5025 -0.3719</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8948</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-245.6718 -224.9646 -203.9550</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">24.8503 -2.4939 4.9286</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-20.8080 -0.1008 20.9088 24.8503 -2.4939 4.9286</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-301.8649 -2.6323 -121.6669 -25.6718 99.1614 -76.5101 -31.2840 -27.2020 3.9654 21.3192</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-17922.1414 -5662.8874 -2738.8269 2533.8869 -1247.8134 1316.6403 319.9902 -1057.3143 76.5618 -4361.2589 -2964.6287 -1334.0928 159.2699 -523.6247 366.8727</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="S"
                                 id="a1"
                                 x3="0.294218"
                                 y3="1.76178"
                                 z3="2.827066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.042128"
                                 y3="1.144993"
                                 z3="-0.151934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.234459"
                                 y3="1.409014"
                                 z3="-1.71743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.019057"
                                 y3="-0.495101"
                                 z3="2.99951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.88185"
                                 y3="3.230386"
                                 z3="0.561931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.017138"
                                 y3="3.641996"
                                 z3="-0.958628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.204321"
                                 y3="1.139259"
                                 z3="1.802801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.303461"
                                 y3="-3.572065"
                                 z3="-0.260893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="7.73512"
                                 y3="-1.803773"
                                 z3="-0.087928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-0.374991"
                                 y3="2.025335"
                                 z3="-0.562562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="6.548648"
                                 y3="-2.306936"
                                 z3="-0.167402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.470441"
                                 y3="2.945615"
                                 z3="0.191222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.018785"
                                 y3="3.207595"
                                 z3="1.651011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.93589"
                                 y3="2.501798"
                                 z3="0.215597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.578047"
                                 y3="2.465259"
                                 z3="-1.062395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.568707"
                                 y3="1.738513"
                                 z3="-2.308826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.640174"
                                 y3="0.852258"
                                 z3="-1.711347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.234835"
                                 y3="0.37054"
                                 z3="-0.122583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.982899"
                                 y3="-1.583509"
                                 z3="2.538649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.434952"
                                 y3="-2.234073"
                                 z3="1.290153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.998193"
                                 y3="-1.020989"
                                 z3="-0.220841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.54404"
                                 y3="0.903664"
                                 z3="-0.036475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.206708"
                                 y3="0.754975"
                                 z3="2.445047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.472218"
                                 y3="0.074248"
                                 z3="-2.552877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.846577"
                                 y3="0.817436"
                                 z3="-0.307498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.395259"
                                 y3="-1.376389"
                                 z3="-0.151272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.087653"
                                 y3="-1.906591"
                                 z3="-0.235197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.633709"
                                 y3="0.010801"
                                 z3="-0.051755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.795161"
                                 y3="-1.742143"
                                 z3="0.007954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.52207"
                                 y3="-3.315661"
                                 z3="1.388338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.508212"
                                 y3="-0.718079"
                                 z3="-2.006254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.876415"
                                 y3="0.021079"
                                 z3="0.238111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-6.713398"
                                 y3="-0.74555"
                                 z3="-0.608409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-1.239599"
                                 y3="-2.317879"
                                 z3="-1.156715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="0.028173"
                                 y3="-3.896082"
                                 z3="0.223754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-0.328058"
                                 y3="-3.395665"
                                 z3="-1.052017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.436904"
                                 y3="3.934004"
                                 z3="-0.308846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.099462"
                                 y3="3.41991"
                                 z3="1.637773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.531456"
                                 y3="4.054698"
                                 z3="2.090561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.113407"
                                 y3="1.042679"
                                 z3="-0.648615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.468013"
                                 y3="1.575864"
                                 z3="-3.395277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.757039"
                                 y3="2.810278"
                                 z3="-2.111122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.001785"
                                 y3="-2.261976"
                                 z3="3.404371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.969594"
                                 y3="-1.117911"
                                 z3="2.378792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.969773"
                                 y3="-1.389725"
                                 z3="-0.276586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.705874"
                                 y3="1.977955"
                                 z3="0.050853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.313401"
                                 y3="0.089272"
                                 z3="-3.638535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.196708"
                                 y3="1.400246"
                                 z3="0.354041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.946059"
                                 y3="-2.987559"
                                 z3="-0.306599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.662074"
                                 y3="0.37537"
                                 z3="0.012635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.504251"
                                 y3="-0.91247"
                                 z3="-0.083082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.23956"
                                 y3="-3.698414"
                                 z3="2.376512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.148189"
                                 y3="-1.312975"
                                 z3="-2.667414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.032789"
                                 y3="0.004583"
                                 z3="1.322788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-7.515154"
                                 y3="-1.358984"
                                 z3="-0.182225">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-1.527227"
                                 y3="-1.929343"
                                 z3="-2.139448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="0.723354"
                                 y3="-4.7388"
                                 z3="0.308499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="0.092907"
                                 y3="-3.849564"
                                 z3="-1.956385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a32" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a54" order="S"/>
                           <bond atomRefs2="a33 a55" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a56" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a35 a57" order="S"/>
                           <bond atomRefs2="a36 a58" order="S"/>
                        </bondArray>
                        <formula concise="C25H22N2O8S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">488.34109999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H22N2O8S/c28-23(35-21-13-11-20(12-14-21)27(31)32)22(26-24(29)33-15-18-7-3-1-4-8-18)17-36-25(30)34-16-19-9-5-2-6-10-19/h1-14,22,26H,15-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,36,31,32,34,35,24,25,29,30,27,28,21,22,16,19,13,17,20,26,18,12,14,15,23,10,11,5,6,7,8,9,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,23.3,24.3,25.3,28.1,29.1,30.1,31.1,32.1/rA:58SOOOO1O1O1O1O1NNCCC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8s9;s10;s1s12;s2s5s12;s3s6s10;s3;s16;s2;s4;s19;s18;s18;s1s4s7;s17;s17;s11;s21s26;s22s26;s20;s20;s24;s25;s31s32;s29;s30;s34s35;s12;s13;s13;s10;s16;s16;s19;s19;s21;s22;s24;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1582982 0.0606355 0.0535895</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= 382 382 382 382 382 MxSgAt= 58 MxSgA2= 58.</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 34980 NPrTT= 179922 LenC2= 27317 LenP2D= 79935.</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= 412 RedAO= T EigKep= 5.36D-04 NBF= 412</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412</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= 385 385 385 385 385 MxSgAt= 58 MxSgA2= 58.</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">-2072.18912387830</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2071.41219601224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.776927866052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.95493266741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.457263344834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2072.64691757103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.691984903626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2072.89355138248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.246633811441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2072.91432620049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020774818018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2072.93866337708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024337176587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2072.94086265303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002199275953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2072.94119345047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000330797440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2072.94146137595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000267925476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2072.94161260947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000151233519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2072.94164048311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027873644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2072.94172735792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086874807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2072.94174295764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015599723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2072.94173741376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005543888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2072.94174465222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007238464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2072.94174493024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000278015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2072.94174496314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2072.94174496567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2072.94174496588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2072.94174496586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</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">-2072.94174497</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">2.066428148000e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.323907692676e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.909711900985e+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">IVT=      532842 IEndB=      532842 NGot=   402653184 MDV=   402307139</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402307139 LenY=   402136954</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">Fock matrices will be formed incrementally for  20 cycles.</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">-1.90998584e+00 -1.97694280e-01 -1.46307234e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="58">16 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 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 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002541384 0.004998232 0.047669523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002284474 -0.005812964 -0.020405503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001604663 -0.007922936 -0.001113022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014465846 -0.010824245 0.013373339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.056567653 0.045788016 -0.018715526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019481461 0.061885890 -0.001640186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.068040852 0.013614493 -0.027280596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024106853 -0.085756930 0.036790346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.086809175 0.027378100 -0.032793394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008165698 0.008765463 0.007189882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049644119 0.046242425 -0.003136851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006305786 0.014891349 -0.027078918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016980748 0.025552251 -0.000038729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.056650359 -0.023148031 0.009567185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040530754 -0.051831440 0.008085968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002680277 -0.001264341 -0.008276455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000658867 0.001375398 -0.011053224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005500894 -0.007598383 0.005355606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005965346 -0.011471006 0.008742148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005077525 -0.005031078 0.009883245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004331089 0.002245623 0.001058235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006068980 0.012647293 -0.005776292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.049282175 0.003555455 0.021265957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000317293 -0.000260918 -0.003672940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008295862 0.006703358 0.005316176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010183570 0.008529152 -0.000015681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005732170 -0.015465288 0.004163627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014120010 -0.004832004 -0.002328110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009784382 0.009825238 0.000305664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002627408 -0.003657157 0.003377512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008874950 -0.004652005 -0.004524988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001365592 0.001075155 0.009333899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008266796 -0.004689543 0.005202723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004567213 0.005615519 -0.009575983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007839575 -0.008846997 -0.001617423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002512007 -0.003043280 -0.010053226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000607746 -0.017515392 0.008942743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007338586 -0.004647885 -0.000812678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001651923 -0.005534442 -0.002330487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001060308 0.002748573 -0.005141058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008717202 0.002186579 -0.000545731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003048686 -0.002595957 0.000548851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004165049 -0.002849543 -0.005162642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000794081 0.000177652 -0.000849612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003203767 0.001863894 -0.001296802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000393726 -0.004016529 0.001670339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000567197 -0.000035048 -0.005936190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000900502 -0.000759559 0.000286595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001435854 0.001533372 -0.001100216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002116683 -0.001518459 0.001019525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000731528 -0.003248443 -0.000584723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001661613 -0.002594060 0.004721903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003646568 -0.002343612 -0.002025126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000278913 0.000206106 0.004328198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003670177 -0.002325917 0.002646967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000783189 0.001057946 -0.001191626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002700462 -0.003018335 -0.000759334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000966219 -0.001350805 -0.004012884</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.086809175</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018408137</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">-2073.00190635803</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2073.00186928920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000037068831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2073.00186841844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000870762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2073.00193534494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066926505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2073.00195197986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016634917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2073.00194191829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010061575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2073.00195219610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010277815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2073.00195297094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000774838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2073.00195298688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2073.00195298824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2073.00195298852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2073.00195298862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</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">-2073.00195299</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.064174351321e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.291615734960e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.749801704036e+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">IVT=      532842 IEndB=      532842 NGot=   402653184 MDV=   402307139</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402307139 LenY=   402136954</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">Fock matrices will be formed incrementally for  20 cycles.</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="412">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412</array>
                     <array dataType="xsd:string" dictRef="x:label" size="412">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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="412">-88.120077 -18.859364 -18.830191 -18.809110 -18.806341 -18.806242 -18.805712 -18.790896 -18.757021 -14.217541 -14.044615 -10.076996 -10.063407 -10.055854 -10.016672 -9.994571 -9.986523 -9.978902 -9.961921 -9.957588 -9.952835 -9.952600 -9.948590 -9.947589 -9.936329 -9.927417 -9.927259 -9.926509 -9.924150 -9.923457 -9.921327 -9.915770 -9.915001 -9.914522 -9.913506 -9.909158 -7.721198 -5.744293 -5.739090 -5.730942 -1.115612 -1.058034 -1.033150 -1.015558 -0.988079 -0.960269 -0.960033 -0.936226 -0.878349 -0.832020 -0.798313 -0.786273 -0.768574 -0.757385 -0.730690 -0.724654 -0.715503 -0.702512 -0.693152 -0.681862 -0.675237 -0.654538 -0.636997 -0.616235 -0.603677 -0.581749 -0.566111 -0.562653 -0.554175 -0.552357 -0.546316 -0.536718 -0.520852 -0.517241 -0.500987 -0.483207 -0.479153 -0.475156 -0.473339 -0.470221 -0.468067 -0.462194 -0.447066 -0.444642 -0.437214 -0.434308 -0.433239 -0.431240 -0.429284 -0.424654 -0.420345 -0.417574 -0.415851 -0.409188 -0.404205 -0.396493 -0.396262 -0.391472 -0.387553 -0.383173 -0.381312 -0.375716 -0.372163 -0.366137 -0.362915 -0.357374 -0.348765 -0.343220 -0.336019 -0.332219 -0.328829 -0.327292 -0.320922 -0.318535 -0.313773 -0.308610 -0.303685 -0.280887 -0.277075 -0.273051 -0.267826 -0.262778 -0.261725 -0.258219 -0.257327 -0.247883 -0.245995 -0.245307 -0.244426 -0.243137 -0.234152 -0.228958 -0.226669 -0.145678 -0.094612 -0.078515 -0.076165 -0.060983 -0.056430 -0.052429 -0.048877 -0.045891 -0.021932 -0.015765 -0.007447 0.021101 0.042160 0.047304 0.049522 0.064860 0.067614 0.072989 0.079791 0.087332 0.090503 0.092902 0.095581 0.100617 0.102472 0.109732 0.114381 0.117286 0.118086 0.120302 0.122980 0.128289 0.129110 0.136283 0.138329 0.139230 0.142919 0.144783 0.147131 0.149463 0.151968 0.156204 0.164849 0.168511 0.170857 0.174214 0.177892 0.178738 0.183117 0.198377 0.201092 0.202265 0.214245 0.219313 0.221564 0.226754 0.231901 0.234700 0.242087 0.243218 0.247191 0.253189 0.255622 0.261542 0.265256 0.268752 0.271649 0.276081 0.280085 0.281371 0.285923 0.292691 0.295693 0.297545 0.298722 0.305027 0.307501 0.312204 0.318804 0.319588 0.323067 0.328166 0.332039 0.332888 0.336843 0.338849 0.341150 0.347453 0.349164 0.353711 0.356516 0.360255 0.361936 0.362673 0.368891 0.372418 0.374393 0.376837 0.378459 0.384899 0.386315 0.387109 0.394813 0.396709 0.404081 0.404273 0.410369 0.413641 0.415971 0.421205 0.428436 0.432478 0.438895 0.440089 0.442122 0.448556 0.450791 0.454843 0.459403 0.464394 0.470175 0.473385 0.479275 0.483966 0.487643 0.491050 0.494991 0.508856 0.509325 0.517013 0.523000 0.524994 0.531046 0.542806 0.557929 0.565094 0.575408 0.578522 0.583998 0.584778 0.589624 0.604386 0.606566 0.612120 0.616833 0.622504 0.623516 0.629805 0.637672 0.646557 0.649188 0.654856 0.660479 0.670250 0.679985 0.681706 0.688194 0.693580 0.700001 0.713385 0.721756 0.724401 0.732396 0.734686 0.751759 0.772748 0.775724 0.786125 0.799116 0.807443 0.814602 0.822138 0.833449 0.844527 0.854816 0.860482 0.863276 0.869329 0.873404 0.888761 0.897564 0.904969 0.909897 0.912074 0.915243 0.926240 0.929946 0.938121 0.942412 0.950150 0.957800 0.969608 0.988601 0.991833 1.001392 1.003934 1.020079 1.031680 1.048286 1.054431 1.072522 1.080846 1.089094 1.100206 1.116963 1.124274 1.130428 1.134361 1.148972 1.161733 1.172732 1.184460 1.197369 1.208816 1.222162 1.237054 1.248951 1.273027 1.287731 1.289666 1.314610 1.340394 1.348654 1.370112 1.393513 1.418004 1.438497 1.476923 1.500961 1.519928 1.534360 1.655775 1.681073 1.683161 1.710180 1.717279 1.738818 1.770170 5.116472 5.140911 5.192414 7.424698 22.230561 22.284262 22.297684 22.343923 22.357700 22.392791 22.491817 22.505352 22.515422 22.542672 22.544378 22.551377 22.567577 22.577780 22.591063 22.596086 22.599557 22.641225 22.651423 22.660669 22.677680 22.680738 22.736984 22.766072 22.773393 31.337270 31.496924 41.440393 41.481523 41.486279 41.506183 41.509639 41.520326 41.543415 41.548702 191.674498</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="412">121.095953 29.114585 29.115729 29.116149 29.116730 29.116935 29.116246 29.116363 29.117596 22.046834 22.044553 15.956673 15.957499 15.958719 15.957123 15.957800 15.954546 15.957791 15.957566 15.956269 15.954161 15.954332 15.953668 15.954199 15.955222 15.955138 15.955927 15.955983 15.955262 15.955588 15.954117 15.954994 15.955912 15.956270 15.955836 15.954186 18.392567 17.452815 17.461064 17.472161 2.496316 2.511894 2.508845 2.406118 2.805271 2.818176 2.814577 2.738142 2.022900 1.616389 1.503609 1.504486 1.821836 1.895357 1.660755 1.642944 1.734566 1.822830 1.609013 1.608673 1.920509 1.759393 1.745003 1.945264 1.554731 1.887248 1.465800 1.686367 1.489889 1.642622 1.476926 1.519285 1.549669 1.768223 2.357948 1.700886 1.109516 1.692814 1.761263 1.092879 1.395483 1.579632 2.240029 1.720929 1.818306 1.909583 1.396086 1.497513 1.767331 1.481543 1.327573 1.479638 1.515371 1.605627 1.702357 1.467582 1.591324 1.516132 1.480719 1.452104 1.359009 1.408703 1.480221 1.435840 1.773583 1.643096 1.384986 1.557981 1.289659 1.577426 1.906877 1.702633 1.829250 1.609498 1.553475 1.631064 1.545234 2.279599 1.983299 2.413280 1.650512 2.362047 2.281866 2.174331 1.808666 1.775372 1.543336 1.819214 2.567539 1.681818 1.173690 2.047817 1.431398 2.445371 2.259840 1.448610 1.809621 1.905074 1.571142 1.510991 2.043536 1.391634 2.231363 2.410257 2.451433 2.394090 2.103869 2.395404 2.150831 1.940055 1.913522 1.295980 1.380736 1.760944 1.702304 1.549236 1.392136 1.597314 1.675480 1.538911 1.515273 1.298996 1.501571 1.506792 1.423278 1.470881 1.302318 1.417041 1.399602 1.731427 1.611954 1.720471 1.590674 1.964281 1.670287 1.652105 1.481558 1.579207 1.639877 1.641425 1.706812 1.882445 1.965662 1.884201 1.380248 1.939014 1.371510 1.913183 1.190094 1.505218 1.338005 1.407398 1.806541 1.453932 1.634839 1.558197 1.501109 1.412484 1.520342 1.476666 1.457445 1.639969 1.455411 1.591418 1.513613 1.499793 1.615587 1.751119 1.673691 1.899454 1.761106 1.402432 1.713485 1.656481 1.948312 1.721185 1.781299 2.049120 1.857861 1.789051 1.926435 1.680418 1.887663 1.780388 1.708446 1.844290 1.792339 1.837622 1.723589 1.782607 1.763316 1.825300 1.725087 2.047033 2.026437 2.055063 1.919963 2.030794 1.884026 1.851706 2.108434 1.836773 1.892164 1.939041 2.070526 1.951051 2.131605 1.862623 2.260497 2.034108 2.361445 2.295603 2.151121 2.398266 1.954405 2.261169 2.239699 1.864767 2.074396 2.191223 2.402964 2.193107 2.468381 2.261190 2.089909 2.102932 2.633523 2.357799 2.343363 2.507086 2.688343 2.432763 2.697021 2.375064 2.321598 2.784665 2.329816 2.640135 2.228265 2.381317 2.603996 2.499785 2.079430 2.373230 2.113291 2.534401 2.048225 2.593061 2.421121 2.392788 2.367411 2.528403 2.586600 2.735283 2.575292 2.345515 2.543628 2.368314 2.479007 2.471091 2.598524 2.557116 2.597252 2.500789 2.706761 2.381665 2.571323 2.690051 2.518453 2.779908 2.836929 2.751563 2.804850 2.757280 2.816452 2.845771 2.877355 2.868166 2.860269 2.850766 2.900783 2.889952 2.819800 2.936259 2.881356 2.842232 2.998995 3.035642 2.964416 3.023214 2.962490 2.945202 2.978434 3.027460 2.909375 2.933019 2.823161 2.772968 2.933976 2.818183 2.757438 2.848728 2.920246 2.846893 2.887212 2.654751 2.751358 2.775927 2.847093 2.870085 2.806024 2.940994 2.824281 2.808309 2.917218 3.331873 2.953181 3.230023 3.460871 2.895300 3.077171 3.349325 3.338956 3.129457 4.823047 5.051407 5.232819 5.062217 5.401328 5.041148 5.358072 5.255345 13.883384 13.835444 13.883509 29.758646 57.408470 57.408267 57.408313 57.396140 57.400689 57.399882 57.408594 57.409589 57.409236 57.406659 57.406115 57.405673 57.402531 57.397412 57.394348 57.383569 57.398415 57.388709 57.387128 57.396102 57.398252 57.397335 57.383521 57.382170 57.382071 80.066713 80.073509 105.851980 105.847638 105.846308 105.841198 105.845436 105.847144 105.841443 105.838593 495.256311</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.064174351321D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT45768.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-12T03:42:06.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="412">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="412">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|36  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="412">0.74106 1.22730 0.97840 1.00599 1.08765 0.83515 1.80064 1.79228 1.80389 0.21014 0.21119 0.21006 0.73342 0.62989 0.76951 0.59973 0.32559 0.74321 1.13229 0.85930 0.94498 0.88380 1.17632 1.06387 1.22671 0.36786 0.18730 0.44187 1.13231 0.85935 0.94203 0.90270 1.07562 1.15315 1.21808 0.26897 0.33707 0.41275 1.13235 0.85929 0.95015 0.87284 1.21414 0.98181 1.24875 0.38962 0.11441 0.44813 1.13245 0.85918 0.97734 0.83109 1.17409 1.21944 1.02054 0.24232 0.34770 0.34045 1.13243 0.85925 0.97057 0.83239 1.20820 1.08743 1.12472 0.38383 0.23864 0.40046 1.13241 0.85920 0.96931 0.83882 1.08084 1.27083 1.07252 0.19428 0.40017 0.34816 1.13259 0.85894 0.98145 0.90629 1.33579 0.97889 1.03634 0.41744 0.21234 0.33095 1.13260 0.85894 0.98186 0.90655 0.98732 1.31328 1.04991 0.21019 0.40739 0.33782 1.15916 0.83113 0.82084 0.73943 1.01042 0.97441 1.12199 0.21463 0.16419 0.36441 1.15949 0.83052 0.90087 0.55872 1.00419 1.00051 0.98143 0.13483 0.13954 0.25459 1.17433 0.81402 0.72588 0.63287 0.82890 0.89316 0.87697 0.02810 0.19080 0.07472 1.17426 0.81414 0.71612 0.78931 0.95854 0.87627 0.84545 0.29384 0.16379 0.12011 1.17456 0.81379 0.80138 0.24648 0.93869 0.78803 0.74200 0.03276 0.10245 0.14109 1.17444 0.81427 0.80152 0.11582 0.84538 0.84987 0.80799 0.09777 0.08523 0.11386 1.17436 0.81405 0.74259 0.68723 0.72370 0.99401 0.89387 0.05980 0.20994 0.16631 1.17435 0.81399 0.75932 0.35544 0.87756 0.80882 0.92277 -0.06293 0.10903 -0.24793 1.17443 0.81392 0.77928 0.29569 0.83691 0.86105 0.84780 -0.06315 -0.09026 0.13299 1.17439 0.81403 0.74437 0.72726 0.91192 0.75584 0.93665 0.21357 0.12229 0.13499 1.17433 0.81396 0.75609 0.35808 0.84860 0.87027 0.89704 0.01467 0.00141 -0.19574 1.17433 0.81392 0.75381 0.57285 0.95825 0.88628 0.79380 0.13829 0.02789 0.20341 1.17430 0.81407 0.75012 0.54416 0.88981 0.95584 0.80380 -0.00727 0.14494 0.22310 1.17444 0.81407 0.80486 0.33038 0.88761 0.85561 0.78914 0.11329 0.09226 0.16279 1.17435 0.81404 0.75148 0.54087 0.88493 0.80594 0.94158 0.11632 0.19854 0.21543 1.17434 0.81393 0.75248 0.55541 0.90912 0.80483 0.92093 0.17729 0.21768 0.04476 1.17435 0.81397 0.76679 0.36273 0.85624 0.86490 0.87159 -0.09951 -0.09747 0.14841 1.17436 0.81401 0.75521 0.54971 0.89977 0.94625 0.77959 0.06121 0.17551 0.20269 1.17437 0.81400 0.75362 0.57887 0.95667 0.89092 0.77381 0.16063 0.06620 0.19291 1.17436 0.81385 0.75493 0.56254 0.83947 0.87073 0.92041 0.20110 0.22470 0.00100 1.17437 0.81400 0.75387 0.53763 0.83078 0.85743 0.93995 0.19390 0.16840 0.15520 1.17439 0.81413 0.75625 0.51176 0.89209 0.80323 0.92570 0.15134 0.21000 -0.01553 1.17438 0.81409 0.75584 0.51745 0.87804 0.79696 0.94728 0.03290 0.16673 0.17761 1.17439 0.81414 0.75593 0.51898 0.89138 0.80475 0.92496 0.13888 0.20403 0.02059 1.17439 0.81404 0.75728 0.52603 0.82475 0.85269 0.94335 0.14228 0.08563 0.10950 1.17438 0.81411 0.75658 0.51762 0.83671 0.86473 0.92028 0.19068 0.18373 -0.03751 1.17440 0.81411 0.75643 0.53189 0.82437 0.84852 0.94464 0.13242 0.09451 0.12600 0.49291 0.20748 0.49517 0.17938 0.50293 0.20113 0.48186 0.14161 0.51393 0.25839 0.50240 0.22804 0.51282 0.24829 0.50857 0.23817 0.50570 0.20283 0.50321 0.19062 0.52017 0.23927 0.51315 0.20016 0.50646 0.21114 0.50508 0.20837 0.51000 0.18045 0.51923 0.23422 0.51936 0.24958 0.51896 0.24244 0.51930 0.24750 0.51581 0.23056 0.51801 0.24523 0.51819 0.24330</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="58">S O O O O O O O O N N C C C C C C C C C 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 H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                        z3="-2.55287675"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.84657727"
                        y3="0.81743569"
                        z3="-0.30749807"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.39525889"
                        y3="-1.37638942"
                        z3="-0.15127226"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.08765261"
                        y3="-1.90659121"
                        z3="-0.23519739"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.63370926"
                        y3="0.01080084"
                        z3="-0.05175502"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.79516148"
                        y3="-1.74214275"
                        z3="0.00795449"/>
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                        id="a30"
                        x3="-0.52206966"
                        y3="-3.31566062"
                        z3="1.38833782"/>
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                        id="a31"
                        x3="-6.50821174"
                        y3="-0.71807925"
                        z3="-2.00625408"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-5.87641474"
                        y3="0.02107937"
                        z3="0.2381106"/>
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                        id="a33"
                        x3="-6.713398"
                        y3="-0.7455498"
                        z3="-0.60840949"/>
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                        id="a34"
                        x3="-1.23959948"
                        y3="-2.31787884"
                        z3="-1.15671488"/>
                  <atom elementType="C"
                        id="a35"
                        x3="0.0281734"
                        y3="-3.89608238"
                        z3="0.22375401"/>
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                        id="a36"
                        x3="-0.32805827"
                        y3="-3.39566473"
                        z3="-1.05201665"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.43690413"
                        y3="3.93400363"
                        z3="-0.30884562"/>
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                        id="a38"
                        x3="-1.09946159"
                        y3="3.41991033"
                        z3="1.63777327"/>
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                        id="a39"
                        x3="0.5314564"
                        y3="4.05469773"
                        z3="2.09056051"/>
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                        id="a40"
                        x3="-0.11340666"
                        y3="1.0426792"
                        z3="-0.64861516"/>
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                        id="a41"
                        x3="-3.46801338"
                        y3="1.57586365"
                        z3="-3.39527678"/>
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                        id="a42"
                        x3="-3.75703923"
                        y3="2.81027824"
                        z3="-2.11112208"/>
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                        id="a43"
                        x3="-2.00178464"
                        y3="-2.26197606"
                        z3="3.40437097"/>
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                        id="a44"
                        x3="-2.96959439"
                        y3="-1.1179108"
                        z3="2.37879207"/>
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                        id="a45"
                        x3="1.96977311"
                        y3="-1.38972545"
                        z3="-0.27658552"/>
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                        id="a46"
                        x3="4.70587436"
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                        id="a47"
                        x3="-5.3134005"
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                        z3="-3.63853518"/>
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                        id="a48"
                        x3="-4.19670813"
                        y3="1.40024609"
                        z3="0.35404081"/>
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                        id="a49"
                        x3="3.94605907"
                        y3="-2.9875586"
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                        id="a50"
                        x3="6.66207375"
                        y3="0.37536985"
                        z3="0.01263521"/>
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                        x3="-2.50425093"
                        y3="-0.91247048"
                        z3="-0.08308237"/>
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                        id="a52"
                        x3="-0.23956038"
                        y3="-3.69841391"
                        z3="2.3765125"/>
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                        id="a53"
                        x3="-7.14818905"
                        y3="-1.31297505"
                        z3="-2.66741351"/>
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                        id="a54"
                        x3="-6.03278891"
                        y3="0.00458341"
                        z3="1.32278817"/>
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                        id="a55"
                        x3="-7.51515376"
                        y3="-1.35898369"
                        z3="-0.18222487"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-1.52722683"
                        y3="-1.92934275"
                        z3="-2.13944827"/>
                  <atom elementType="H"
                        id="a57"
                        x3="0.72335426"
                        y3="-4.73879977"
                        z3="0.30849917"/>
                  <atom elementType="H"
                        id="a58"
                        x3="0.09290697"
                        y3="-3.84956421"
                        z3="-1.95638535"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
                  <bond atomRefs2="a33 a55" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a56" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a57" order="S"/>
                  <bond atomRefs2="a36 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">488.34109999999964</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C25H22N2O8S/c28-23(35-21-13-11-20(12-14-21)27(31)32)22(26-24(29)33-15-18-7-3-1-4-8-18)17-36-25(30)34-16-19-9-5-2-6-10-19/h1-14,22,26H,15-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,36,31,32,34,35,24,25,29,30,27,28,21,22,16,19,13,17,20,26,18,12,14,15,23,10,11,5,6,7,8,9,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,23.3,24.3,25.3,28.1,29.1,30.1,31.1,32.1/rA:58SOOOO1O1O1O1O1NNCCC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8s9;s10;s1s12;s2s5s12;s3s6s10;s3;s16;s2;s4;s19;s18;s18;s1s4s7;s17;s17;s11;s21s26;s22s26;s20;s20;s24;s25;s31s32;s29;s30;s34s35;s12;s13;s13;s10;s16;s16;s19;s19;s21;s22;s24;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000290758</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Apr-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">168</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C25H22N2O8S)]</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="S"
                        id="a1"
                        x3="0.29422"
                        y3="1.76178"
                        z3="2.82707"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.04213"
                        y3="1.14499"
                        z3="-0.15193"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.23446"
                        y3="1.40901"
                        z3="-1.71743"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.01906"
                        y3="-0.4951"
                        z3="2.99951"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.88185"
                        y3="3.23039"
                        z3="0.56193"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.01714"
                        y3="3.6420"
                        z3="-0.95863"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.20432"
                        y3="1.13926"
                        z3="1.8028"/>
                  <atom elementType="O"
                        id="a8"
                        x3="6.30346"
                        y3="-3.57207"
                        z3="-0.26089"/>
                  <atom elementType="O"
                        id="a9"
                        x3="7.73512"
                        y3="-1.80377"
                        z3="-0.08793"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-0.37499"
                        y3="2.02534"
                        z3="-0.56256"/>
                  <atom elementType="N"
                        id="a11"
                        x3="6.54865"
                        y3="-2.30694"
                        z3="-0.1674"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.47044"
                        y3="2.94562"
                        z3="0.19122"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.01879"
                        y3="3.20759"
                        z3="1.65101"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.93589"
                        y3="2.5018"
                        z3="0.2156"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.57805"
                        y3="2.46526"
                        z3="-1.06239"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.56871"
                        y3="1.73851"
                        z3="-2.30883"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.64017"
                        y3="0.85226"
                        z3="-1.71135"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.23483"
                        y3="0.37054"
                        z3="-0.12258"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.9829"
                        y3="-1.58351"
                        z3="2.53865"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.43495"
                        y3="-2.23407"
                        z3="1.29015"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.99819"
                        y3="-1.02099"
                        z3="-0.22084"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.54404"
                        y3="0.90366"
                        z3="-0.03648"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.20671"
                        y3="0.75498"
                        z3="2.44505"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.47222"
                        y3="0.07425"
                        z3="-2.55288"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.84658"
                        y3="0.81744"
                        z3="-0.3075"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.39526"
                        y3="-1.37639"
                        z3="-0.15127"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.08765"
                        y3="-1.90659"
                        z3="-0.2352"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.63371"
                        y3="0.0108"
                        z3="-0.05176"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.79516"
                        y3="-1.74214"
                        z3="0.00795"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-0.52207"
                        y3="-3.31566"
                        z3="1.38834"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-6.50821"
                        y3="-0.71808"
                        z3="-2.00625"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-5.87642"
                        y3="0.02108"
                        z3="0.23811"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-6.7134"
                        y3="-0.74555"
                        z3="-0.60841"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-1.2396"
                        y3="-2.31788"
                        z3="-1.15672"/>
                  <atom elementType="C"
                        id="a35"
                        x3="0.02817"
                        y3="-3.89608"
                        z3="0.22375"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-0.32806"
                        y3="-3.39567"
                        z3="-1.05202"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.4369"
                        y3="3.9340"
                        z3="-0.30885"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.09946"
                        y3="3.41991"
                        z3="1.63777"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.53146"
                        y3="4.0547"
                        z3="2.09056"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.11341"
                        y3="1.04268"
                        z3="-0.64862"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.46801"
                        y3="1.57586"
                        z3="-3.39528"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.75704"
                        y3="2.81028"
                        z3="-2.11112"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.00178"
                        y3="-2.26198"
                        z3="3.40437"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.96959"
                        y3="-1.11791"
                        z3="2.37879"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.96977"
                        y3="-1.38973"
                        z3="-0.27659"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.70587"
                        y3="1.97796"
                        z3="0.05085"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.3134"
                        y3="0.08927"
                        z3="-3.63854"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.19671"
                        y3="1.40025"
                        z3="0.35404"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.94606"
                        y3="-2.98756"
                        z3="-0.3066"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.66207"
                        y3="0.37537"
                        z3="0.01264"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.50425"
                        y3="-0.91247"
                        z3="-0.08308"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.23956"
                        y3="-3.69841"
                        z3="2.37651"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.14819"
                        y3="-1.31298"
                        z3="-2.66741"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-6.03279"
                        y3="0.00458"
                        z3="1.32279"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-7.51515"
                        y3="-1.35898"
                        z3="-0.18223"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-1.52723"
                        y3="-1.92934"
                        z3="-2.13945"/>
                  <atom elementType="H"
                        id="a57"
                        x3="0.72335"
                        y3="-4.7388"
                        z3="0.3085"/>
                  <atom elementType="H"
                        id="a58"
                        x3="0.09291"
                        y3="-3.84956"
                        z3="-1.95639"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
                  <bond atomRefs2="a33 a55" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a56" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a57" order="S"/>
                  <bond atomRefs2="a36 a58" order="S"/>
               </bondArray>
               <formula concise="C25H22N2O8S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">488.34109999999964</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/C25H22N2O8S/c28-23(35-21-13-11-20(12-14-21)27(31)32)22(26-24(29)33-15-18-7-3-1-4-8-18)17-36-25(30)34-16-19-9-5-2-6-10-19/h1-14,22,26H,15-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,36,31,32,34,35,24,25,29,30,27,28,21,22,16,19,13,17,20,26,18,12,14,15,23,10,11,5,6,7,8,9,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,23.3,24.3,25.3,28.1,29.1,30.1,31.1,32.1/rA:58SOOOO1O1O1O1O1NNCCC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8s9;s10;s1s12;s2s5s12;s3s6s10;s3;s16;s2;s4;s19;s18;s18;s1s4s7;s17;s17;s11;s21s26;s22s26;s20;s20;s24;s25;s31s32;s29;s30;s34s35;s12;s13;s13;s10;s16;s16;s19;s19;s21;s22;s24;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/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-21031.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=000290758-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=3GB</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">000290758</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">32 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">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 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">0.000225 0.000058 0.082526 0.022667</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">-3.225105e-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">4029.1793811135</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">412</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">964</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">412</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">133</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">133</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C25H22N2O8S</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="S"
                                 id="a1"
                                 x3="-0.25344"
                                 y3="-2.031248"
                                 z3="2.476813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.844455"
                                 y3="-1.341234"
                                 z3="-0.573205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.528443"
                                 y3="-0.811319"
                                 z3="-1.759223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.683506"
                                 y3="0.356977"
                                 z3="2.993005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.407975"
                                 y3="-3.592371"
                                 z3="-0.1508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.597343"
                                 y3="-3.123291"
                                 z3="-1.250054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.191227"
                                 y3="-0.945575"
                                 z3="1.752752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-6.75458"
                                 y3="2.697502"
                                 z3="-0.600606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-7.908816"
                                 y3="0.733922"
                                 z3="-0.736664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.702692"
                                 y3="-1.813837"
                                 z3="-0.846653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-6.810365"
                                 y3="1.407867"
                                 z3="-0.656622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.047125"
                                 y3="-2.924666"
                                 z3="-0.26899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.364439"
                                 y3="-3.275917"
                                 z3="1.1960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.560702"
                                 y3="-2.701337"
                                 z3="-0.334687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.993091"
                                 y3="-2.017623"
                                 z3="-1.275663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.938212"
                                 y3="-0.877422"
                                 z3="-2.25593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.813699"
                                 y3="0.080704"
                                 z3="-1.477478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.14006"
                                 y3="-0.754219"
                                 z3="-0.576027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.502203"
                                 y3="1.617232"
                                 z3="2.733177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.957536"
                                 y3="2.318415"
                                 z3="1.510925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.111607"
                                 y3="0.659009"
                                 z3="-0.512906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.355388"
                                 y3="-1.475982"
                                 z3="-0.663716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.100979"
                                 y3="-0.782998"
                                 z3="2.336116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.578655"
                                 y3="1.059573"
                                 z3="-2.157497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.905546"
                                 y3="-0.013025"
                                 z3="-0.064189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.533145"
                                 y3="0.656622"
                                 z3="-0.627909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.319113"
                                 y3="1.375038"
                                 z3="-0.538494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.564136"
                                 y3="-0.752741"
                                 z3="-0.689515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.484523"
                                 y3="2.030353"
                                 z3="0.224424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.114367"
                                 y3="3.239858"
                                 z3="1.632553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.437357"
                                 y3="1.925961"
                                 z3="-1.442049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="5.757644"
                                 y3="0.856556"
                                 z3="0.650093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="6.52958"
                                 y3="1.825503"
                                 z3="-0.035553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="0.937418"
                                 y3="2.647459"
                                 z3="-0.922935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-0.656951"
                                 y3="3.862324"
                                 z3="0.486233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-0.133076"
                                 y3="3.564625"
                                 z3="-0.79511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.174467"
                                 y3="-3.83556"
                                 z3="-0.859984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.462719"
                                 y3="-3.328092"
                                 z3="1.26061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.081873"
                                 y3="-4.237153"
                                 z3="1.496639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.301608"
                                 y3="-0.875513"
                                 z3="-0.857827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.896403"
                                 y3="-0.609985"
                                 z3="-3.325369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.27225"
                                 y3="-1.926409"
                                 z3="-2.149727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.351853"
                                 y3="2.189868"
                                 z3="3.66034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.557586"
                                 y3="1.318984"
                                 z3="2.61865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.1502"
                                 y3="1.17543"
                                 z3="-0.43723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.357667"
                                 y3="-2.565319"
                                 z3="-0.699173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.506602"
                                 y3="1.14388"
                                 z3="-3.249194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.303964"
                                 y3="-0.753611"
                                 z3="0.473642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.339001"
                                 y3="2.466247"
                                 z3="-0.488445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.526779"
                                 y3="-1.266027"
                                 z3="-0.756205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.316657"
                                 y3="1.326558"
                                 z3="0.116357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.525892"
                                 y3="3.464729"
                                 z3="2.623957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="7.02732"
                                 y3="2.676968"
                                 z3="-1.979204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="5.82714"
                                 y3="0.773456"
                                 z3="1.740742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="7.193853"
                                 y3="2.495895"
                                 z3="0.521281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="1.354457"
                                 y3="2.417026"
                                 z3="-1.909056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-1.476891"
                                 y3="4.581649"
                                 z3="0.590641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-0.548669"
                                 y3="4.052029"
                                 z3="-1.6844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a32" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a54" order="S"/>
                           <bond atomRefs2="a33 a55" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a56" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a35 a57" order="S"/>
                           <bond atomRefs2="a36 a58" order="S"/>
                        </bondArray>
                        <formula concise="C25H22N2O8S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">488.34109999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H22N2O8S/c28-23(35-21-13-11-20(12-14-21)27(31)32)22(26-24(29)33-15-18-7-3-1-4-8-18)17-36-25(30)34-16-19-9-5-2-6-10-19/h1-14,22,26H,15-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,36,31,32,34,35,24,25,29,30,27,28,21,22,16,19,13,17,20,26,18,12,14,15,23,10,11,5,6,7,8,9,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,23.3,24.3,25.3,28.1,29.1,30.1,31.1,32.1/rA:58SOOOO1O1O1O1O1NNCCC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8s9;s10;s1s12;s2s5s12;s3s6s10;s3;s16;s2;s4;s19;s18;s18;s1s4s7;s17;s17;s11;s21s26;s22s26;s20;s20;s24;s25;s31s32;s29;s30;s34s35;s12;s13;s13;s10;s16;s16;s19;s19;s21;s22;s24;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1582982 0.0606355 0.0535895</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= 34980 NPrTT= 179922 LenC2= 27317 LenP2D= 79935.</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= 412 RedAO= T EigKep= 5.36D-04 NBF= 412</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412</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= 385 385 385 385 385 MxSgAt= 58 MxSgA2= 58.</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">-2072.22230973882</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2071.09970430120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.122605437621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.82520219633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.274502104871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2072.59923545757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.774033261238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2072.92948062915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.330245171582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2072.95289283335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023412204197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2072.99414267066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041249837309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2072.99720767553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003065004873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2073.00086554584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003657870308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2073.00148214078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000616594943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2073.00164166231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000159521532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2073.00165655150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014889188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2073.00166832894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011777441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2073.00184317329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000174844349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2073.00186221731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019044019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2073.00185377696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008440345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2073.00186361850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009841535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2073.00186401989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000401390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2073.00186402310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2073.00186402545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2073.00186402622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2073.00186402620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</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">-2073.00186403</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.064174835817e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.291615874436e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.749802663402e+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">IVT=      533518 IEndB=      533518 NGot=   402653184 MDV=   402306463</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402306463 LenY=   402136278</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">Fock matrices will be formed incrementally for  20 cycles.</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=    58.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     59 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111</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= 402652188 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 650000000 NMat= 177 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 0 Test12= 3.71D-14 1.00D-09 XBig12= 7.67D+02 1.31D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 174 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 1 Test12= 3.71D-14 1.00D-09 XBig12= 5.85D+02 5.44D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 2 Test12= 3.71D-14 1.00D-09 XBig12= 2.04D+00 1.14D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 3 Test12= 3.71D-14 1.00D-09 XBig12= 2.22D-03 3.23D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">146 vectors produced by pass 4 Test12= 3.71D-14 1.00D-09 XBig12= 4.64D-07 6.49D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 5 Test12= 3.71D-14 1.00D-09 XBig12= 3.68D-11 5.08D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.71D-14 1.00D-09 XBig12= 8.69D-15 8.39D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 875 with 177 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 327.08 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">395.412 -3.517 337.806 -3.951 -4.683 248.010</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">695.620 6.568 722.669 -20.921 -5.032 491.389</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">PT23573.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-12T05:20:45.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="133">-88.12006 -18.85934 -18.83020 -18.80909 -18.80634 -18.80624 -18.80569 -18.79087 -18.75701 -14.21754 -14.04461 -10.07697 -10.06339 -10.05584 -10.01668 -9.99456 -9.98653 -9.97892 -9.96191 -9.95758 -9.95284 -9.95261 -9.94860 -9.94760 -9.93636 -9.92742 -9.92727 -9.92651 -9.92413 -9.92347 -9.92136 -9.91576 -9.91499 -9.91451 -9.91349 -9.90914 -7.72118 -5.74427 -5.73907 -5.73092 -1.11561 -1.05802 -1.03314 -1.01555 -0.98807 -0.96027 -0.96002 -0.93622 -0.87834 -0.83202 -0.79832 -0.78627 -0.76857 -0.75738 -0.73069 -0.72466 -0.71550 -0.70250 -0.69316 -0.68185 -0.67524 -0.65454 -0.63699 -0.61623 -0.60368 -0.58175 -0.56612 -0.56265 -0.55417 -0.55236 -0.54632 -0.53671 -0.52085 -0.51724 -0.50099 -0.48320 -0.47916 -0.47516 -0.47334 -0.47022 -0.46806 -0.46219 -0.44706 -0.44465 -0.43721 -0.43430 -0.43324 -0.43124 -0.42928 -0.42465 -0.42034 -0.41757 -0.41585 -0.40919 -0.40420 -0.39649 -0.39625 -0.39147 -0.38755 -0.38317 -0.38130 -0.37570 -0.37216 -0.36613 -0.36291 -0.35737 -0.34877 -0.34322 -0.33601 -0.33222 -0.32882 -0.32729 -0.32092 -0.31853 -0.31378 -0.30860 -0.30368 -0.28089 -0.27708 -0.27304 -0.26783 -0.26277 -0.26171 -0.25821 -0.25732 -0.24788 -0.24600 -0.24530 -0.24443 -0.24314 -0.23414 -0.22894 -0.22666</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="279">-0.14568 -0.09460 -0.07852 -0.07617 -0.06099 -0.05643 -0.05241 -0.04888 -0.04587 -0.02192 -0.01575 -0.00743 0.02111 0.04216 0.04732 0.04953 0.06487 0.06761 0.07299 0.07981 0.08733 0.09051 0.09290 0.09558 0.10062 0.10248 0.10974 0.11438 0.11729 0.11810 0.12029 0.12298 0.12829 0.12911 0.13629 0.13834 0.13925 0.14292 0.14478 0.14715 0.14947 0.15197 0.15622 0.16486 0.16851 0.17086 0.17425 0.17789 0.17873 0.18312 0.19839 0.20111 0.20226 0.21427 0.21932 0.22159 0.22678 0.23193 0.23472 0.24211 0.24324 0.24720 0.25320 0.25564 0.26156 0.26533 0.26878 0.27164 0.27608 0.28008 0.28141 0.28595 0.29269 0.29570 0.29756 0.29872 0.30502 0.30751 0.31221 0.31883 0.31960 0.32308 0.32818 0.33203 0.33290 0.33687 0.33883 0.34116 0.34742 0.34919 0.35373 0.35654 0.36027 0.36193 0.36267 0.36887 0.37241 0.37440 0.37685 0.37840 0.38491 0.38627 0.38710 0.39481 0.39672 0.40408 0.40428 0.41034 0.41364 0.41598 0.42122 0.42844 0.43245 0.43891 0.44013 0.44212 0.44857 0.45084 0.45486 0.45941 0.46441 0.47018 0.47340 0.47927 0.48398 0.48765 0.49112 0.49501 0.50883 0.50932 0.51703 0.52302 0.52503 0.53105 0.54283 0.55794 0.56511 0.57542 0.57855 0.58401 0.58479 0.58965 0.60437 0.60661 0.61211 0.61688 0.62254 0.62353 0.62981 0.63768 0.64659 0.64920 0.65489 0.66053 0.67026 0.68001 0.68175 0.68823 0.69362 0.70002 0.71338 0.72175 0.72440 0.73237 0.73468 0.75177 0.77277 0.77571 0.78615 0.79916 0.80745 0.81466 0.82215 0.83342 0.84457 0.85482 0.86050 0.86332 0.86933 0.87340 0.88877 0.89760 0.90497 0.90989 0.91210 0.91525 0.92624 0.92995 0.93812 0.94242 0.95016 0.95783 0.96962 0.98861 0.99183 1.00139 1.00394 1.02009 1.03170 1.04829 1.05446 1.07251 1.08085 1.08910 1.10019 1.11697 1.12428 1.13043 1.13436 1.14899 1.16176 1.17276 1.18447 1.19737 1.20882 1.22218 1.23707 1.24895 1.27305 1.28775 1.28969 1.31461 1.34040 1.34865 1.37011 1.39349 1.41801 1.43850 1.47694 1.50098 1.51995 1.53434 1.65582 1.68108 1.68321 1.71018 1.71729 1.73883 1.77018 5.11649 5.14090 5.19243 7.42471 22.23056 22.28425 22.29770 22.34394 22.35771 22.39280 22.49181 22.50534 22.51544 22.54267 22.54437 22.55139 22.56759 22.57778 22.59106 22.59609 22.59957 22.64121 22.65144 22.66066 22.67767 22.68075 22.73698 22.76606 22.77341 31.33727 31.49693 41.44039 41.48153 41.48628 41.50620 41.50966 41.52035 41.54343 41.54870 191.67452</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="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="58">S O O O O O O O O N N C C C C C C C C C 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 H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="58">0.230448 -0.304234 -0.309321 -0.219977 -0.188355 -0.290954 -0.208106 -0.208976 -0.204343 -0.394073 0.024488 -0.179963 -0.709407 0.218460 0.325140 -0.461422 0.508045 0.418581 -0.501012 0.466620 -0.358393 -0.284048 0.032502 -0.443806 -0.381082 0.377620 -0.334340 -0.347373 -0.358691 -0.371329 -0.217782 -0.239673 -0.240623 -0.250912 -0.237767 -0.245725 0.298310 0.333380 0.293769 0.372418 0.223870 0.264132 0.236342 0.251365 0.281000 0.306329 0.233515 0.279386 0.290143 0.290774 0.286233 0.240391 0.228260 0.230327 0.230297 0.246604 0.234358 0.238581</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="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">S O O O O O O O O N N C C C C C C C C C 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="36">0.230448 -0.304234 -0.309321 -0.219977 -0.188355 -0.290954 -0.208106 -0.208976 -0.204343 -0.021655 0.024488 0.118347 -0.082257 0.218460 0.325140 0.026580 0.508045 0.418581 -0.013306 0.466620 -0.077393 0.022281 0.032502 -0.210291 -0.101696 0.377620 -0.044198 -0.056599 -0.072458 -0.130938 0.010478 -0.009346 -0.010326 -0.004309 -0.003409 -0.007144</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">1.83662466e+00 7.99492615e-01 -1.63852682e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.95412374e+02 -3.51660730e+00 3.37805540e+02 -3.95141123e+00 -4.68293529e+00 2.48010439e+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">-5.5712 -3.6567 -0.0012 -0.0008 -0.0003 7.6845 8.4442 12.3999 16.1586</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="168">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="168">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|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>
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                        id="a55"
                        x3="-7.515154"
                        y3="-1.358984"
                        z3="-0.182225"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-1.527227"
                        y3="-1.929343"
                        z3="-2.139448"/>
                  <atom elementType="H"
                        id="a57"
                        x3="0.723354"
                        y3="-4.7388"
                        z3="0.308499"/>
                  <atom elementType="H"
                        id="a58"
                        x3="0.092907"
                        y3="-3.849564"
                        z3="-1.956385"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
                  <bond atomRefs2="a33 a55" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a56" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a57" order="S"/>
                  <bond atomRefs2="a36 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">488.34109999999964</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C25H22N2O8S/c28-23(35-21-13-11-20(12-14-21)27(31)32)22(26-24(29)33-15-18-7-3-1-4-8-18)17-36-25(30)34-16-19-9-5-2-6-10-19/h1-14,22,26H,15-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,36,31,32,34,35,24,25,29,30,27,28,21,22,16,19,13,17,20,26,18,12,14,15,23,10,11,5,6,7,8,9,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,23.3,24.3,25.3,28.1,29.1,30.1,31.1,32.1/rA:58SOOOO1O1O1O1O1NNCCC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8s9;s10;s1s12;s2s5s12;s3s6s10;s3;s16;s2;s4;s19;s18;s18;s1s4s7;s17;s17;s11;s21s26;s22s26;s20;s20;s24;s25;s31s32;s29;s30;s34s35;s12;s13;s13;s10;s16;s16;s19;s19;s21;s22;s24;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
