<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000106264</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Oct-2017</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>
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                        id="a1"
                        x3="2.63668"
                        y3="4.36202"
                        z3="0.54671"/>
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                        id="a2"
                        x3="-5.08821"
                        y3="0.7180"
                        z3="-0.12865"/>
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                        x3="2.84364"
                        y3="-2.28342"
                        z3="1.59783"/>
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                        x3="6.35332"
                        y3="0.65057"
                        z3="-1.05708"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.67616"
                        y3="4.43214"
                        z3="-0.83364"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.76494"
                        y3="4.8078"
                        z3="1.59823"/>
                  <atom elementType="O"
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                        x3="3.83615"
                        y3="5.10624"
                        z3="0.22327"/>
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                        x3="-4.16596"
                        y3="-0.6194"
                        z3="0.42613"/>
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                        x3="-4.42713"
                        y3="1.17819"
                        z3="-1.32376"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-5.24965"
                        y3="1.58987"
                        z3="1.00048"/>
                  <atom elementType="N"
                        id="a11"
                        x3="1.16304"
                        y3="-0.22645"
                        z3="2.04734"/>
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                        x3="5.13537"
                        y3="2.87934"
                        z3="-0.44592"/>
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                        z3="-0.63061"/>
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                        y3="-4.22133"
                        z3="-1.30373"/>
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                        y3="-3.43902"
                        z3="-1.96522"/>
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                        x3="-2.44528"
                        y3="-1.07175"
                        z3="1.97313"/>
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                        x3="-1.93331"
                        y3="0.22896"
                        z3="-0.04219"/>
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                        x3="-6.52923"
                        y3="-0.12687"
                        z3="-0.48813"/>
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                        x3="-7.53212"
                        y3="-0.24926"
                        z3="0.48341"/>
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                        x3="-6.71047"
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                        z3="-1.75324"/>
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                        x3="-8.89332"
                        y3="-1.51688"
                        z3="-1.07502"/>
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                        x3="-8.70793"
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                        z3="0.19409"/>
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                        x3="-7.88454"
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                        x3="-10.14314"
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                        z3="-1.38163"/>
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                        z3="1.68825"/>
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                        x3="1.51214"
                        y3="-1.10706"
                        z3="2.46829"/>
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                        y3="-4.23442"
                        z3="0.12604"/>
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                        x3="6.98785"
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                        z3="-0.4436"/>
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                        z3="-0.83872"/>
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                        y3="-5.29716"
                        z3="-1.47878"/>
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                        y3="-3.90176"
                        z3="-2.6586"/>
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                        z3="-0.30019"/>
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                        z3="-0.97564"/>
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                        y3="5.12095"
                        z3="-0.85114"/>
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                        id="a53"
                        x3="-7.39576"
                        y3="0.20388"
                        z3="1.47298"/>
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                        x3="-5.93027"
                        y3="-0.60428"
                        z3="-2.51758"/>
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                        x3="-9.48334"
                        y3="-1.03022"
                        z3="0.95316"/>
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                        id="a56"
                        x3="-8.01928"
                        y3="-1.83737"
                        z3="-3.03239"/>
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                        id="a57"
                        x3="-10.02935"
                        y3="-3.33415"
                        z3="-1.12115"/>
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                        id="a58"
                        x3="-11.01105"
                        y3="-1.89479"
                        z3="-0.82004"/>
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                        id="a59"
                        x3="-10.41133"
                        y3="-2.22852"
                        z3="-2.44703"/>
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               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a52" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a44" order="S"/>
                  <bond atomRefs2="a12 a45" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a53" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a54" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a37 a55" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a39 a57" order="S"/>
                  <bond atomRefs2="a39 a58" order="S"/>
                  <bond atomRefs2="a39 a59" order="S"/>
               </bondArray>
               <formula concise="C 27 H 20 N 2 O 8 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">544.4274999999998</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/C27H20N2O8S2/c1-15-6-12-18(13-7-15)39(35,36)37-17-10-8-16(9-11-17)29-21-14-22(38(32,33)34)25(28)24-23(21)26(30)19-4-2-3-5-20(19)27(24)31/h2-14,29,32H,28H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:39,26,27,23,24,37,38,28,29,31,32,34,35,22,36,25,30,33,18,19,15,17,13,14,16,20,21,12,11,3,4,5,6,7,9,10,8,1,2/E:(6,7)(8,9)(10,11)(12,13)(33,34)(35,36)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30.1,31.1,33.1,34.1,35.1,36.1/rA:59SSO1O1OO1O1OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s2;s2;s2;;;;s13;s11s13;s12s14;s1s16;;s18;s3s13s18;s4s14s19;s15s17;s18;s19;s11;s23;s24s26;s25;s25;s8;s28s30;s29s30;s2;s33;s33;;s34s36;s35s36;s36;s22;s11;s23;s24;s12;s12;s26;s27;s28;s29;s31;s32;s5;s34;s35;s37;s38;s39;s39;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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            <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-13772.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=000106264.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>
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                     <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>
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                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000106264</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="59">32 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 12 12 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="59">31.9720718 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 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 0 0 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="59">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 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="63">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 R61 R62 R63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 1 1 1 2 2 2 2 3 4 5 8 11 11 11 12 12 12 13 13 13 14 14 15 16 17 18 18 18 19 19 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 30 31 32 33 33 34 34 35 35 36 36 36 37 38 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">5 6 7 17 8 9 10 33 20 21 52 30 15 25 41 16 44 45 14 15 20 16 21 22 17 22 19 20 23 21 24 40 26 42 27 43 28 29 27 46 47 31 48 32 49 31 32 50 51 34 35 37 53 38 54 37 38 39 55 56 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.6831 1.4368 1.4482 1.7075 1.7167 1.4412 1.4357 1.7087 1.2164 1.2246 0.9703 1.3797 1.4341 1.4344 1.0366 1.3613 1.0312 1.0291 1.4086 1.4037 1.5087 1.4398 1.4748 1.4179 1.4355 1.3849 1.4042 1.4873 1.3989 1.4954 1.3984 1.1047 1.401 1.0939 1.4014 1.0948 1.415 1.4066 1.3963 1.0907 1.0909 1.3894 1.0895 1.3955 1.0887 1.4061 1.399 1.0887 1.0955 1.4017 1.4015 1.3934 1.0969 1.3935 1.0966 1.4069 1.4068 1.4906 1.089 1.0889 1.1023 1.0994 1.0994</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="104">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 A98 A99 A100 A101 A102 A103 A104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">5 5 5 6 6 7 8 8 8 9 9 10 1 2 15 15 25 16 16 44 14 14 15 13 13 16 11 11 13 12 12 14 1 1 16 19 19 20 18 18 21 3 3 13 4 4 14 15 15 17 18 18 26 19 19 27 11 11 28 23 23 27 24 24 26 25 25 31 25 25 32 8 8 31 28 28 30 29 29 30 2 2 34 33 33 37 33 33 38 37 37 38 34 34 36 35 35 36 36 36 36 57 57 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 1 1 1 1 1 2 2 2 2 2 2 5 8 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 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 37 37 37 38 38 38 39 39 39 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">6 7 17 7 17 17 9 10 33 10 33 33 52 30 25 41 41 44 45 45 15 20 20 16 21 21 13 22 22 14 17 17 16 22 22 20 23 23 21 24 24 13 18 18 14 19 19 17 40 40 26 42 42 27 43 43 28 29 29 27 46 46 26 47 47 31 48 48 32 49 49 31 32 32 30 50 50 30 51 51 34 35 35 37 53 53 38 54 54 38 39 39 36 55 55 36 56 56 57 58 59 58 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">103.9478 105.5509 100.4526 120.4339 112.9675 110.8728 105.6838 106.2219 97.8078 120.654 111.7325 111.7713 116.4993 119.9914 119.3349 113.6322 113.7478 123.0689 120.8993 116.0164 120.8649 119.7109 119.4173 119.6836 120.5346 119.7657 124.4212 116.1724 119.2397 120.9883 120.4445 118.5663 123.0509 116.9416 120.0018 119.9163 120.1965 119.873 120.6378 119.876 119.4862 121.5063 121.2734 117.2188 122.6386 119.2375 118.0914 121.4402 117.8866 120.6669 119.7336 119.5709 120.6949 119.8639 119.4023 120.7335 116.532 123.2645 120.1357 120.1263 119.7261 120.1471 120.1995 119.6846 120.1157 119.9887 120.151 119.8549 120.1683 120.9796 118.8468 115.6242 122.3037 121.9355 118.936 121.4615 119.6021 118.8263 120.3115 120.8618 120.0515 120.1258 119.8225 120.2029 120.0195 119.7763 120.2005 120.0388 119.7595 119.5278 120.2281 120.2405 120.1222 119.8514 120.0264 120.124 119.8508 120.0251 110.6364 112.6429 112.6576 106.8435 106.8502 106.8493</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="150">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 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="150">6 7 17 5 5 6 6 7 7 9 10 33 8 8 9 9 10 10 2 2 25 25 41 41 15 15 41 41 44 44 45 45 15 15 20 20 14 14 20 20 14 14 15 15 13 13 21 21 13 13 16 16 11 11 13 13 12 12 14 14 1 1 16 16 20 20 23 23 19 19 23 23 19 19 20 20 18 18 24 24 18 18 21 21 18 18 42 42 19 19 43 43 11 11 29 29 11 11 28 28 23 23 46 46 25 25 48 48 25 25 49 49 8 8 32 32 8 8 31 31 2 2 35 35 2 2 34 34 33 33 53 53 33 33 54 54 38 38 39 39 37 37 39 39 37 37 37 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="150">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 36 36 36 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="150">5 5 5 17 17 17 17 17 17 8 8 8 33 33 33 33 33 33 30 30 15 15 15 15 25 25 25 25 16 16 16 16 14 14 14 14 15 15 15 15 20 20 20 20 16 16 16 16 21 21 21 21 22 22 22 22 17 17 17 17 22 22 22 22 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 27 27 27 27 31 31 31 31 32 32 32 32 31 31 31 31 32 32 32 32 34 34 34 34 35 35 35 35 37 37 37 37 38 38 38 38 37 37 37 37 38 38 38 38 39 39 39 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="150">52 52 52 16 22 16 22 16 22 30 30 30 34 35 34 35 34 35 31 32 13 22 13 22 28 29 28 29 14 17 14 17 16 21 16 21 11 22 11 22 3 18 3 18 12 17 12 17 4 19 4 19 17 40 17 40 1 22 1 22 15 40 15 40 21 24 21 24 3 13 3 13 26 42 26 42 4 14 4 14 27 43 27 43 27 46 27 46 26 47 26 47 31 48 31 48 32 49 32 49 24 47 24 47 30 50 30 50 30 51 30 51 28 50 28 50 29 51 29 51 37 53 37 53 38 54 38 54 36 55 36 55 36 56 36 56 34 55 34 55 35 56 35 56 57 58 59 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="150">31.3445 -96.3086 148.388 95.1015 -84.0322 -154.7536 26.1126 -16.1285 164.7377 61.0767 -68.2112 176.3346 91.6258 -88.2132 -157.9852 22.1758 -19.3758 160.7852 135.496 -48.6794 -114.5393 70.2047 24.0623 -151.1936 -179.1306 -2.1276 42.3125 -140.6846 -178.5445 1.0953 -0.0338 179.606 2.7863 -175.7478 -176.254 5.2119 -174.6828 0.4375 4.3603 179.4806 159.9477 -19.6143 -19.1067 161.3313 174.3273 -5.3192 -7.1273 173.2263 -170.9562 11.1323 10.5109 -167.4005 174.4517 -4.6388 -1.064 179.8455 5.9737 -174.918 -174.3779 4.7304 177.5825 -3.352 -1.5791 177.4863 -1.5 178.491 179.8695 -0.1394 -161.9319 17.6312 16.703 -163.7339 -0.4434 179.2573 -179.0745 0.6263 168.8403 -13.1752 -11.1508 166.8337 0.5776 -179.2145 -179.4312 0.7767 0.5885 -179.6734 -179.1088 0.6292 -0.4341 179.7351 179.3552 -0.4756 175.9676 -3.1805 -1.1348 179.717 -175.9886 4.8612 0.9109 -178.2393 -0.1509 179.6792 -179.8878 -0.0577 0.5509 -179.653 179.7015 -0.5023 -0.1115 -179.8579 179.0567 -0.6897 176.0994 -3.7006 0.258 -179.5421 -176.0434 3.7015 -0.4801 179.2648 -179.9378 0.4623 -0.0983 -179.6982 179.9388 -0.4592 0.0995 179.7015 0.0771 -179.9982 179.678 -0.3973 -0.0795 -179.987 -179.6826 0.4099 -0.0565 -179.981 179.2516 -0.6729 0.0576 179.965 -179.2503 0.657 -89.4971 30.0131 150.9744 89.806 -150.6838 -29.7225</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="150">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">327</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">354</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">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 39903 NPrTT= 204718 LenC2= 26259 LenP2D= 76419.</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= 446 RedAO= T EigKep= 1.32D-04 NBF= 446</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 446 1.00D-06 EigRej= -1.00D+00 NBFU= 446</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 23 out of a maximum of 327</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="171">0.00143 0.00435 0.00750 0.00806 0.01093 0.01130 0.01150 0.01338 0.01480 0.01536 0.01555 0.01593 0.01665 0.01711 0.01761 0.01790 0.01803 0.01821 0.01835 0.01863 0.01893 0.01995 0.02006 0.02017 0.02031 0.02051 0.02072 0.02077 0.02086 0.02088 0.02089 0.02089 0.02098 0.02100 0.02102 0.02106 0.02110 0.02115 0.02119 0.02125 0.02131 0.02133 0.02152 0.02179 0.02558 0.02876 0.03532 0.04317 0.06416 0.06780 0.07164 0.07325 0.08075 0.10892 0.11227 0.12946 0.13407 0.14396 0.14870 0.15598 0.15813 0.15964 0.15991 0.15994 0.15996 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16007 0.16029 0.16048 0.16128 0.16233 0.16363 0.19163 0.19575 0.21167 0.21983 0.22000 0.22005 0.22481 0.22578 0.22901 0.23046 0.23526 0.23944 0.24152 0.24399 0.24511 0.24633 0.24832 0.24973 0.24991 0.24999 0.25001 0.25027 0.25067 0.25124 0.25304 0.25507 0.28494 0.29085 0.30576 0.32041 0.32865 0.33141 0.33430 0.33445 0.33725 0.33749 0.33805 0.34031 0.34065 0.34226 0.34272 0.34366 0.34704 0.34726 0.34765 0.34828 0.34879 0.34936 0.34956 0.34966 0.35990 0.36481 0.37902 0.38493 0.39992 0.40658 0.41050 0.41183 0.41326 0.41622 0.41778 0.41795 0.41915 0.42411 0.42753 0.43389 0.44064 0.44375 0.44872 0.44899 0.45209 0.45601 0.45669 0.45724 0.45785 0.46183 0.46699 0.46814 0.47485 0.48377 0.49813 0.52444 0.53003 0.54675 0.55994 0.79397 0.84962 0.92991 0.94620 0.97576 1.00060 1.01781</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.48165547D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00102773 0.00000074</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000058 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="317">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 R61 R62 R63 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 A98 A99 A100 A101 A102 A103 A104 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 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="317">3.50993 3.04859 3.07430 3.54557 3.99012 3.08514 3.08478 3.53970 2.45386 2.44561 1.89368 2.57858 2.62489 2.65877 1.99215 2.57409 1.94070 1.96011 2.72312 2.72888 2.79351 2.74055 2.78934 2.70096 2.72130 2.61353 2.68988 2.79069 2.68248 2.80338 2.67981 2.06801 2.65831 2.06711 2.65972 2.06713 2.70258 2.70197 2.68438 2.06934 2.06948 2.64262 2.07071 2.64704 2.06682 2.70482 2.70392 2.06793 2.06812 2.65370 2.65381 2.66755 2.06823 2.66765 2.06800 2.68457 2.68462 2.86715 2.07104 2.07106 2.09250 2.08562 2.08565 1.90135 1.88629 1.66131 2.09453 1.92944 1.94005 1.88595 1.92741 1.69506 2.10180 1.90690 1.90302 1.88160 2.00722 2.26563 1.93877 2.07409 2.09872 2.01347 2.16518 2.10411 2.09562 2.08318 2.11073 2.10512 2.06725 2.10064 2.11667 2.06500 2.13104 2.13996 2.01178 2.10886 1.99482 2.17913 2.10342 2.09156 2.08820 2.10932 2.08937 2.08449 2.11963 2.08304 2.08045 2.13319 2.07913 2.07084 2.09402 2.10502 2.08209 2.09585 2.06403 2.12331 2.09674 2.06226 2.12418 2.03925 2.16148 2.08073 2.09581 2.09459 2.09278 2.09704 2.09383 2.09231 2.10511 2.07739 2.10041 2.09692 2.10344 2.08120 2.09967 2.10508 2.07775 2.09934 2.11633 2.06751 2.10607 2.11021 2.06664 2.06171 2.06501 2.15647 2.05286 2.10448 2.12558 2.05252 2.10564 2.12475 2.07216 2.10580 2.10514 2.11600 2.08078 2.08641 2.11626 2.08039 2.08653 1.93214 1.94805 1.94792 1.87210 1.87225 1.88795 1.14694 -1.15564 3.13337 1.56355 -1.55003 -2.75681 0.41279 -0.38540 2.78420 1.13463 -1.19744 3.10640 1.62067 -1.52186 -2.70784 0.43282 -0.37835 2.76230 1.68059 -1.50128 -2.87708 0.31020 0.15727 -2.93863 -2.73682 0.46846 0.51902 -2.55888 -3.01377 0.09569 0.01674 3.12620 0.01257 -3.11583 -3.10382 0.05096 3.13550 -0.05045 -0.03111 3.06612 3.06509 -0.06432 -0.05161 3.10217 -3.13972 0.03181 -0.01104 -3.12270 3.12276 -0.01104 -0.00596 -3.13976 3.13917 0.06693 0.04236 -3.02988 0.01969 3.13017 3.13117 -0.04153 3.11676 -0.09327 0.00448 3.07763 0.00168 3.13803 -3.13426 0.00210 -3.09164 0.03802 0.04430 -3.10922 -0.00419 3.13771 -3.14017 0.00173 3.13350 -0.01564 -0.00287 3.13117 0.00130 -3.13966 3.13773 -0.00323 0.00288 -3.13877 -3.13902 0.00251 -0.00262 3.14046 3.13832 -0.00179 -3.10700 0.05938 -0.02601 3.14037 3.09723 0.01724 0.02075 -3.05924 0.00053 3.14063 -3.14100 -0.00090 0.02770 -3.11798 -3.13900 -0.00149 -0.01744 -3.13360 3.06334 -0.05283 3.07823 -0.05939 -0.02371 3.12185 -3.08318 0.03361 0.01864 3.13543 3.13303 0.01590 -0.00757 -3.12471 -3.13368 -0.01677 0.00692 3.12383 0.01077 -3.13052 3.12759 -0.01371 -0.00944 3.13137 -3.12607 0.01474 -0.01345 3.12784 3.11454 -0.02735 0.01277 -3.12804 -3.11523 0.02714 -1.55771 0.52633 2.64134 1.57002 -2.62912 -0.51411</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="317">3.50977 3.04876 3.07432 3.54565 3.98935 3.08512 3.08486 3.53945 2.45391 2.44564 1.89367 2.57872 2.62480 2.65878 1.99226 2.57410 1.94071 1.96018 2.72317 2.72883 2.79351 2.74056 2.78933 2.70104 2.72135 2.61350 2.68988 2.79069 2.68247 2.80338 2.67980 2.06800 2.65832 2.06711 2.65973 2.06713 2.70255 2.70197 2.68438 2.06934 2.06948 2.64265 2.07071 2.64705 2.06683 2.70474 2.70390 2.06793 2.06812 2.65372 2.65383 2.66753 2.06824 2.66765 2.06800 2.68459 2.68462 2.86715 2.07104 2.07105 2.09250 2.08563 2.08565 1.90136 1.88632 1.66131 2.09447 1.92941 1.94012 1.88577 1.92752 1.69505 2.10172 1.90700 1.90309 1.88166 2.00708 2.26567 1.93861 2.07420 2.09869 2.01333 2.16541 2.10415 2.09559 2.08317 2.11070 2.10514 2.06727 2.10056 2.11673 2.06502 2.13103 2.14000 2.01175 2.10884 1.99476 2.17921 2.10343 2.09156 2.08818 2.10930 2.08938 2.08449 2.11968 2.08298 2.08046 2.13319 2.07912 2.07085 2.09395 2.10506 2.08211 2.09584 2.06404 2.12331 2.09673 2.06227 2.12419 2.03927 2.16144 2.08074 2.09582 2.09460 2.09277 2.09704 2.09384 2.09230 2.10510 2.07740 2.10042 2.09692 2.10340 2.08125 2.09966 2.10503 2.07781 2.09932 2.11632 2.06754 2.10602 2.11022 2.06667 2.06175 2.06500 2.15644 2.05289 2.10445 2.12559 2.05254 2.10564 2.12474 2.07218 2.10577 2.10515 2.11598 2.08079 2.08642 2.11625 2.08040 2.08653 1.93212 1.94805 1.94794 1.87210 1.87226 1.88795 1.14830 -1.15422 3.13470 1.56350 -1.55007 -2.75685 0.41276 -0.38550 2.78411 1.13449 -1.19742 3.10632 1.62173 -1.52072 -2.70696 0.43377 -0.37743 2.76330 1.68089 -1.50098 -2.87749 0.30974 0.15678 -2.93918 -2.73651 0.46899 0.51944 -2.55824 -3.01415 0.09533 0.01695 3.12643 0.01245 -3.11598 -3.10395 0.05082 3.13576 -0.05014 -0.03086 3.06643 3.06508 -0.06443 -0.05162 3.10207 -3.13982 0.03169 -0.01112 -3.12279 3.12284 -0.01070 -0.00591 -3.13945 3.13897 0.06672 0.04211 -3.03015 0.01986 3.13033 3.13137 -0.04135 3.11676 -0.09326 0.00448 3.07765 0.00170 3.13801 -3.13422 0.00209 -3.09156 0.03819 0.04436 -3.10906 -0.00419 3.13768 -3.14016 0.00171 3.13347 -0.01592 -0.00286 3.13094 0.00130 -3.13962 3.13769 -0.00323 0.00289 -3.13876 -3.13899 0.00255 -0.00262 3.14047 3.13828 -0.00182 -3.10682 0.05951 -0.02604 3.14029 3.09707 0.01708 0.02082 -3.05917 0.00052 3.14062 -3.14101 -0.00091 0.02768 -3.11799 -3.13897 -0.00145 -0.01750 -3.13362 3.06327 -0.05285 3.07826 -0.05937 -0.02369 3.12187 -3.08316 0.03359 0.01866 3.13541 3.13314 0.01595 -0.00754 -3.12473 -3.13381 -0.01689 0.00687 3.12379 0.01078 -3.13052 3.12766 -0.01365 -0.00942 3.13143 -3.12606 0.01479 -0.01348 3.12782 3.11448 -0.02741 0.01278 -3.12806 -3.11518 0.02715 -1.55678 0.52724 2.64226 1.57093 -2.62824 -0.51322</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">0.000078 0.000010 0.004473 0.001028</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">-1.272369e-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="63">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 R61 R62 R63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 1 1 1 2 2 2 2 3 4 5 8 11 11 11 12 12 12 13 13 13 14 14 15 16 17 18 18 18 19 19 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 30 31 32 33 33 34 34 35 35 36 36 36 37 38 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">5 6 7 17 8 9 10 33 20 21 52 30 15 25 41 16 44 45 14 15 20 16 21 22 17 22 19 20 23 21 24 40 26 42 27 43 28 29 27 46 47 31 48 32 49 31 32 50 51 34 35 37 53 38 54 37 38 39 55 56 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.8574 1.6132 1.6268 1.8762 2.1115 1.6326 1.6324 1.8731 1.2985 1.2942 1.0021 1.3645 1.389 1.407 1.0542 1.3622 1.027 1.0372 1.441 1.4441 1.4783 1.4502 1.4761 1.4293 1.44 1.383 1.4234 1.4768 1.4195 1.4835 1.4181 1.0943 1.4067 1.0939 1.4075 1.0939 1.4301 1.4298 1.4205 1.095 1.0951 1.3984 1.0958 1.4008 1.0937 1.4313 1.4309 1.0943 1.0944 1.4043 1.4043 1.4116 1.0945 1.4117 1.0943 1.4206 1.4206 1.5172 1.0959 1.096 1.1073 1.1037 1.1037</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="104">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 A98 A99 A100 A101 A102 A103 A104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">5 5 5 6 6 7 8 8 8 9 9 10 1 2 15 15 25 16 16 44 14 14 15 13 13 16 11 11 13 12 12 14 1 1 16 19 19 20 18 18 21 3 3 13 4 4 14 15 15 17 18 18 26 19 19 27 11 11 28 23 23 27 24 24 26 25 25 31 25 25 32 8 8 31 28 28 30 29 29 30 2 2 34 33 33 37 33 33 38 37 37 38 34 34 36 35 35 36 36 36 36 57 57 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 1 1 1 1 1 2 2 2 2 2 2 5 8 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 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 37 37 37 38 38 38 39 39 39 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">6 7 17 7 17 17 9 10 33 10 33 33 52 30 25 41 41 44 45 45 15 20 20 16 21 21 13 22 22 14 17 17 16 22 22 20 23 23 21 24 24 13 18 18 14 19 19 17 40 40 26 42 42 27 43 43 28 29 29 27 46 46 26 47 47 31 48 48 32 49 49 31 32 32 30 50 50 30 51 51 34 35 35 37 53 53 38 54 54 38 39 39 36 55 55 36 56 56 57 58 59 58 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">108.9393 108.0764 95.186 120.008 110.549 111.1569 108.0572 110.4323 97.1196 120.4242 109.2574 109.0348 107.808 115.0053 129.8109 111.0831 118.8363 120.2476 115.3632 124.0558 120.5564 120.0704 119.3577 120.9362 120.6148 118.4449 120.3576 121.2762 118.3161 122.0994 122.6109 115.2663 120.8289 114.2947 124.8549 120.5169 119.8374 119.6449 120.8551 119.712 119.4322 121.4461 119.3495 119.2008 122.2225 119.1255 118.6505 119.9786 120.6088 119.2948 120.0831 118.26 121.6569 120.1343 118.1589 121.7068 116.8403 123.8439 119.2171 120.0811 120.0114 119.9075 120.1516 119.9679 119.8804 120.6141 119.0257 120.3448 120.1446 120.5184 119.2442 120.302 120.6124 119.0462 120.2834 121.2566 118.4596 120.6687 120.9059 118.4098 118.1271 118.3162 123.5567 117.62 120.578 121.7865 117.601 120.6441 121.7392 118.7261 120.6537 120.6156 121.2377 119.2196 119.5427 121.2529 119.1978 119.5493 110.7033 111.6151 111.6074 107.2637 107.2718 108.1718</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="149">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 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="149">6 7 17 5 5 6 6 7 7 9 10 33 8 8 9 9 10 10 2 2 25 25 41 41 15 15 41 41 44 44 45 45 15 15 20 20 14 14 20 20 14 14 15 15 13 13 21 21 13 13 16 16 11 11 13 13 12 12 14 14 1 1 16 16 20 20 23 23 19 19 23 23 19 19 20 20 18 18 24 24 18 18 21 21 18 18 42 42 19 19 43 43 11 11 29 29 11 11 28 28 23 23 46 46 25 25 48 48 25 25 49 49 8 8 32 32 8 8 31 31 2 2 35 35 2 2 34 34 33 33 53 53 33 33 54 54 38 38 39 39 37 37 39 39 37 37 37 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="149">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 36 36 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="149">5 5 5 17 17 17 17 17 17 8 8 8 33 33 33 33 33 33 30 30 15 15 15 15 25 25 25 25 16 16 16 16 14 14 14 14 15 15 15 15 20 20 20 20 16 16 16 16 21 21 21 21 22 22 22 22 17 17 17 17 22 22 22 22 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 27 27 27 27 31 31 31 31 32 32 32 32 31 31 31 31 32 32 32 32 34 34 34 34 35 35 35 35 37 37 37 37 38 38 38 38 37 37 37 37 38 38 38 38 39 39 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="149">52 52 52 16 22 16 22 16 22 30 30 30 34 35 34 35 34 35 31 32 13 22 13 22 28 29 28 29 14 17 14 17 16 21 16 21 11 22 11 22 3 18 3 18 12 17 12 17 4 19 4 19 17 40 17 40 1 22 1 22 15 40 15 40 21 24 21 24 3 13 3 13 26 42 26 42 4 14 4 14 27 43 27 43 27 46 27 46 26 47 26 47 31 48 31 48 32 49 32 49 24 47 24 47 30 50 30 50 30 51 30 51 28 50 28 50 29 51 29 51 37 53 37 53 38 54 38 54 36 55 36 55 36 56 36 56 34 55 34 55 35 56 35 56 57 58 59 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="149">65.715 -66.2131 179.5289 89.5847 -88.8105 -157.9535 23.6513 -22.0818 159.523 65.0097 -68.6083 177.9838 92.8574 -87.1962 -155.1476 24.7987 -21.6779 158.2684 96.2907 -86.0168 -164.8448 17.7732 9.0111 -168.3708 -156.8082 26.8408 29.7378 -146.6132 -172.6761 5.4824 0.9594 179.1178 0.7203 -178.5238 -177.8358 2.9201 179.6511 -2.8906 -1.7826 175.6758 175.6166 -3.6853 -2.9568 177.7413 -179.8928 1.8225 -0.6326 -178.9173 178.9211 -0.6325 -0.3415 -179.8951 179.8611 3.8348 2.4272 -173.5991 1.128 179.3454 179.403 -2.3796 178.5773 -5.3441 0.2567 176.3353 0.096 179.7959 -179.5796 0.1202 -177.1381 2.1786 2.5382 -178.1451 -0.24 179.7774 -179.9184 0.0989 179.5361 -0.8963 -0.1646 179.403 0.0744 -179.8894 179.7785 -0.1853 0.165 -179.8385 -179.8529 0.1435 -0.1502 179.9352 179.8122 -0.1024 -178.0177 3.4023 -1.49 179.93 177.458 0.9876 1.1887 -175.2817 0.0304 179.9451 -179.966 -0.0513 1.5871 -178.6469 -179.8517 -0.0856 -0.999 -179.5419 175.5163 -3.0267 176.3697 -3.4028 -1.3587 178.8688 -176.6529 1.9257 1.0682 179.6469 179.5093 0.9108 -0.434 -179.0325 -179.5467 -0.9606 0.3965 178.9826 0.6171 -179.3657 179.1976 -0.7853 -0.5411 179.4142 -179.1107 0.8446 -0.7705 179.2122 178.4502 -1.5671 0.7314 -179.2237 -178.4896 1.5553 -89.2503 30.1563 151.3379 89.9557 -150.6378</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="149">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="2.636676"
                                 y3="4.362018"
                                 z3="0.546706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-5.088205"
                                 y3="0.718002"
                                 z3="-0.128654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.843643"
                                 y3="-2.283415"
                                 z3="1.597829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.35332"
                                 y3="0.650573"
                                 z3="-1.057084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.676163"
                                 y3="4.432139"
                                 z3="-0.83364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.764936"
                                 y3="4.807798"
                                 z3="1.598234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.83615"
                                 y3="5.10624"
                                 z3="0.223265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.165956"
                                 y3="-0.619403"
                                 z3="0.426133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.427127"
                                 y3="1.178194"
                                 z3="-1.323764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-5.249649"
                                 y3="1.589872"
                                 z3="1.000484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="1.16304"
                                 y3="-0.226451"
                                 z3="2.047338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="5.135365"
                                 y3="2.87934"
                                 z3="-0.445916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.279309"
                                 y3="-0.120179"
                                 z3="0.700935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.263231"
                                 y3="0.660099"
                                 z3="0.062821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.152955"
                                 y3="0.478931"
                                 z3="1.286368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.14498"
                                 y3="2.095027"
                                 z3="0.061206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.959861"
                                 y3="2.68674"
                                 z3="0.614443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.385374"
                                 y3="-2.247586"
                                 z3="-0.188696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.337001"
                                 y3="-1.459204"
                                 z3="-0.855601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.445653"
                                 y3="-1.617741"
                                 z3="0.776804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.395388"
                                 y3="0.017981"
                                 z3="-0.630614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.005985"
                                 y3="1.887756"
                                 z3="1.2225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.337219"
                                 y3="-3.628301"
                                 z3="-0.408137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.240823"
                                 y3="-2.057082"
                                 z3="-1.739368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.176797"
                                 y3="-0.318508"
                                 z3="1.543414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.236712"
                                 y3="-4.221333"
                                 z3="-1.303732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.185434"
                                 y3="-3.439018"
                                 z3="-1.965221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.10963"
                                 y3="-1.01139"
                                 z3="2.35094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.594134"
                                 y3="0.289719"
                                 z3="0.34569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-2.843232"
                                 y3="-0.446449"
                                 z3="0.778249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-2.445283"
                                 y3="-1.071751"
                                 z3="1.973134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-1.933306"
                                 y3="0.228962"
                                 z3="-0.042188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-6.529227"
                                 y3="-0.126866"
                                 z3="-0.488125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-7.53212"
                                 y3="-0.249256"
                                 z3="0.48341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-6.710469"
                                 y3="-0.702055"
                                 z3="-1.753242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-8.893318"
                                 y3="-1.516877"
                                 z3="-1.07502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-8.707928"
                                 y3="-0.938647"
                                 z3="0.194093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-7.884536"
                                 y3="-1.392516"
                                 z3="-2.047663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="-10.14314"
                                 y3="-2.269137"
                                 z3="-1.381626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.109899"
                                 y3="2.335398"
                                 z3="1.688253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.512143"
                                 y3="-1.107057"
                                 z3="2.468285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.599717"
                                 y3="-4.234419"
                                 z3="0.126037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.987846"
                                 y3="-1.437001"
                                 z3="-2.245289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.093983"
                                 y3="3.909726"
                                 z3="-0.443601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.990481"
                                 y3="2.462817"
                                 z3="-0.838716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.195553"
                                 y3="-5.297156"
                                 z3="-1.478779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.889172"
                                 y3="-3.901762"
                                 z3="-2.658603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.785747"
                                 y3="-1.486509"
                                 z3="3.276357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.117067"
                                 y3="0.801829"
                                 z3="-0.30019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.184169"
                                 y3="-1.593413"
                                 z3="2.579065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.260461"
                                 y3="0.699819"
                                 z3="-0.975639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.992936"
                                 y3="5.120949"
                                 z3="-0.851144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.395763"
                                 y3="0.203883"
                                 z3="1.47298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.930268"
                                 y3="-0.604282"
                                 z3="-2.517577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-9.483342"
                                 y3="-1.030221"
                                 z3="0.953164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-8.019283"
                                 y3="-1.837365"
                                 z3="-3.032386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-10.029351"
                                 y3="-3.334145"
                                 z3="-1.121154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-11.011046"
                                 y3="-1.894793"
                                 z3="-0.820038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-10.411329"
                                 y3="-2.228524"
                                 z3="-2.447034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a52" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a44" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a50" order="S"/>
                           <bond atomRefs2="a32 a51" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a34 a53" order="S"/>
                           <bond atomRefs2="a35 a38" order="S"/>
                           <bond atomRefs2="a35 a54" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a37 a55" order="S"/>
                           <bond atomRefs2="a38 a56" order="S"/>
                           <bond atomRefs2="a39 a57" order="S"/>
                           <bond atomRefs2="a39 a58" order="S"/>
                           <bond atomRefs2="a39 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 27 H 20 N 2 O 8 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">544.4274999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H20N2O8S2/c1-15-6-12-18(13-7-15)39(35,36)37-17-10-8-16(9-11-17)29-21-14-22(38(32,33)34)25(28)24-23(21)26(30)19-4-2-3-5-20(19)27(24)31/h2-14,29,32H,28H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:39,26,27,23,24,37,38,28,29,31,32,34,35,22,36,25,30,33,18,19,15,17,13,14,16,20,21,12,11,3,4,5,6,7,9,10,8,1,2/E:(6,7)(8,9)(10,11)(12,13)(33,34)(35,36)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30.1,31.1,33.1,34.1,35.1,36.1/rA:59SSO1O1OO1O1OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s2;s2;s2;;;;s13;s11s13;s12s14;s1s16;;s18;s3s13s18;s4s14s19;s15s17;s18;s19;s11;s23;s24s26;s25;s25;s8;s28s30;s29s30;s2;s33;s33;;s34s36;s35s36;s36;s22;s11;s23;s24;s12;s12;s26;s27;s28;s29;s31;s32;s5;s34;s35;s37;s38;s39;s39;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1327162 0.0354630 0.0303163</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="141">-18.77726 -18.77413 -18.76893 -18.76850 -18.76774 -14.02975 -14.02278 -10.00840 -10.00231 -10.00203 -9.97229 -9.96486 -9.96410 -9.95726 -9.95342 -9.95332 -9.94867 -9.94821 -9.94461 -9.94453 -9.94245 -9.93484 -9.93450 -9.93315 -9.93309 -9.92851 -9.92805 -9.92659 -9.92479 -9.91227 -9.91046 -9.90962 -9.90868 -9.90641 -7.96516 -7.94906 -5.98471 -5.98240 -5.98067 -5.96871 -5.96608 -5.96436 -1.13207 -1.12157 -1.00445 -1.00021 -0.99441 -0.99099 -0.97869 -0.96526 -0.88492 -0.87397 -0.83110 -0.81885 -0.80945 -0.78496 -0.77489 -0.76495 -0.72749 -0.71552 -0.70973 -0.70634 -0.69758 -0.69052 -0.67661 -0.66320 -0.62991 -0.62166 -0.60852 -0.59846 -0.58861 -0.58285 -0.57994 -0.56805 -0.54637 -0.53867 -0.53809 -0.52892 -0.52310 -0.50276 -0.49862 -0.48510 -0.48148 -0.47626 -0.47262 -0.46139 -0.45145 -0.44981 -0.44670 -0.43733 -0.42824 -0.42640 -0.42527 -0.42057 -0.41645 -0.41209 -0.40943 -0.40750 -0.40313 -0.40180 -0.40016 -0.39473 -0.39158 -0.38880 -0.38757 -0.38491 -0.37695 -0.37488 -0.37177 -0.36664 -0.36523 -0.35333 -0.34864 -0.34127 -0.33860 -0.33843 -0.33362 -0.33021 -0.32516 -0.32392 -0.32091 -0.30737 -0.30474 -0.29560 -0.29390 -0.28867 -0.28675 -0.27733 -0.27229 -0.26714 -0.26453 -0.26215 -0.25692 -0.25515 -0.25207 -0.25117 -0.23676 -0.23460 -0.22138 -0.21363 -0.17675</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="300">-0.13978 -0.09454 -0.09293 -0.08171 -0.06792 -0.05397 -0.04530 -0.03721 -0.02966 -0.01032 -0.00806 -0.00038 0.01827 0.02493 0.04564 0.06255 0.06281 0.07374 0.07721 0.07804 0.08184 0.08245 0.08924 0.09060 0.09191 0.10628 0.11197 0.11493 0.11697 0.11925 0.12030 0.12556 0.12823 0.13476 0.13636 0.13896 0.14089 0.14296 0.14659 0.14832 0.16032 0.16508 0.16624 0.17015 0.17367 0.18040 0.18185 0.18473 0.18956 0.19458 0.19719 0.20198 0.20453 0.21383 0.22142 0.22443 0.22527 0.23082 0.23402 0.24463 0.24784 0.25356 0.25750 0.26069 0.26798 0.26998 0.27215 0.27831 0.27947 0.27997 0.28591 0.29109 0.29512 0.29951 0.30053 0.30695 0.31262 0.31416 0.31965 0.32112 0.32445 0.32731 0.33203 0.33565 0.33681 0.33870 0.34308 0.34411 0.34731 0.35061 0.35280 0.35800 0.35998 0.36186 0.36354 0.36752 0.37061 0.37248 0.37443 0.37578 0.38059 0.38316 0.38349 0.38641 0.38860 0.39404 0.39745 0.39827 0.40433 0.40610 0.41020 0.41086 0.41140 0.41821 0.42112 0.42486 0.43090 0.43393 0.43581 0.44661 0.45367 0.46042 0.46948 0.47188 0.47650 0.47849 0.48458 0.49184 0.49794 0.50150 0.50335 0.50613 0.51903 0.52375 0.52580 0.53711 0.54141 0.55001 0.55632 0.56941 0.57313 0.57615 0.58270 0.58381 0.58507 0.59022 0.60143 0.60681 0.61103 0.61386 0.61787 0.62051 0.62552 0.62989 0.63220 0.63575 0.63875 0.64955 0.65286 0.65976 0.67436 0.67895 0.68194 0.69708 0.70452 0.70718 0.71714 0.72188 0.72871 0.73028 0.73952 0.74322 0.75223 0.76037 0.76436 0.78611 0.79003 0.79498 0.80141 0.81037 0.82350 0.83224 0.83919 0.84070 0.84446 0.85502 0.85835 0.86775 0.86907 0.87505 0.88793 0.89805 0.90205 0.91110 0.91602 0.92277 0.92997 0.93877 0.94794 0.95300 0.96915 0.97069 0.97788 0.98490 0.99000 0.99820 1.00062 1.00684 1.01407 1.01712 1.02874 1.04380 1.04569 1.06027 1.06396 1.06525 1.06546 1.07954 1.08890 1.10469 1.10915 1.12035 1.13445 1.13766 1.15431 1.15686 1.16915 1.17895 1.19882 1.20486 1.21024 1.21666 1.24941 1.26263 1.26564 1.28612 1.30107 1.32535 1.35283 1.37069 1.42810 1.44436 1.44732 1.46845 1.47546 1.51908 1.53227 1.56782 1.61653 1.66185 1.68469 1.73654 1.78535 4.98570 5.04445 5.06182 5.14691 5.16442 5.19149 7.35973 7.39002 22.23894 22.27876 22.30859 22.41924 22.50178 22.50994 22.54275 22.54574 22.56272 22.57153 22.57607 22.58456 22.59598 22.62738 22.62811 22.64096 22.64815 22.68198 22.68726 22.69703 22.70916 22.72099 22.73576 22.76716 22.78994 22.79102 22.81102 31.49241 31.55653 41.40956 41.51218 41.51574 41.52290 41.52890 41.53173 41.56256 41.57512 191.62312 191.65859</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="446">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.117385"
                                 y3="-0.001651"
                                 z3="0.205421">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.182882"
                                 y3="1.997086"
                                 z3="-0.313703">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.78688"
                                 y3="2.312202"
                                 z3="-0.15364">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="5.294761"
                                 y3="-2.201881"
                                 z3="0.183478">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.294315"
                                 y3="-1.231598"
                                 z3="-0.109062">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.880436"
                                 y3="-1.801831"
                                 z3="0.326651">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.940235"
                                 y3="0.199505"
                                 z3="-0.274293">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
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                                 y3="1.384874"
                                 z3="0.089977">
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.659001"
                                 y3="-3.564195"
                                 z3="0.346041">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.64793"
                                 y3="-1.633997"
                                 z3="-0.238624">
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                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.258102"
                                 y3="-0.872939"
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                           </atom>
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                                 id="a26"
                                 x3="7.003751"
                                 y3="-3.955209"
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                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="8.001069"
                                 y3="-2.987192"
                                 z3="-0.080156">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.046049"
                                 y3="-1.776173"
                                 z3="1.082417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.908907"
                                 y3="-0.002992"
                                 z3="-0.627258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.093661"
                                 y3="-0.922061"
                                 z3="0.033249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-2.439378"
                                 y3="-1.790456"
                                 z3="0.964109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-2.304144"
                                 y3="-0.021804"
                                 z3="-0.750039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-7.248949"
                                 y3="-0.059575"
                                 z3="0.344226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-7.988263"
                                 y3="-1.006474"
                                 z3="1.071409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-7.711794"
                                 y3="0.548006"
                                 z3="-0.834238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-9.78526"
                                 y3="-0.770914"
                                 z3="-0.603706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-9.268103"
                                 y3="-1.350857"
                                 z3="0.585565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-8.99471"
                                 y3="0.184112"
                                 z3="-1.297377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="-11.148077"
                                 y3="-1.176629"
                                 z3="-1.132961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.765543"
                                 y3="1.731318"
                                 z3="0.256508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.568833"
                                 y3="-1.88491"
                                 z3="0.702085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.870644"
                                 y3="-4.287434"
                                 z3="0.574002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="8.395344"
                                 y3="-0.867125"
                                 z3="-0.46189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.870502"
                                 y3="3.942072"
                                 z3="-0.566059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.098812"
                                 y3="2.597308"
                                 z3="-0.646428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.283048"
                                 y3="-5.006867"
                                 z3="0.336402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="9.047082"
                                 y3="-3.295092"
                                 z3="-0.181844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.543949"
                                 y3="-2.442278"
                                 z3="1.792989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.322921"
                                 y3="0.641049"
                                 z3="-1.289102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.05396"
                                 y3="-2.461761"
                                 z3="1.57167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.8146"
                                 y3="0.633342"
                                 z3="-1.46273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.509925"
                                 y3="4.868122"
                                 z3="-2.44464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.586298"
                                 y3="-1.437948"
                                 z3="1.993414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.101972"
                                 y3="1.293173"
                                 z3="-1.354261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-9.872018"
                                 y3="-2.07938"
                                 z3="1.138417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-9.385795"
                                 y3="0.649492"
                                 z3="-2.209296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-11.060222"
                                 y3="-2.042308"
                                 z3="-1.817794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-11.829573"
                                 y3="-1.472491"
                                 z3="-0.31681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-11.624382"
                                 y3="-0.357788"
                                 z3="-1.699302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a52" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a44" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a50" order="S"/>
                           <bond atomRefs2="a32 a51" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a34 a53" order="S"/>
                           <bond atomRefs2="a35 a38" order="S"/>
                           <bond atomRefs2="a35 a54" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a37 a55" order="S"/>
                           <bond atomRefs2="a38 a56" order="S"/>
                           <bond atomRefs2="a39 a57" order="S"/>
                           <bond atomRefs2="a39 a59" order="S"/>
                           <bond atomRefs2="a39 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 27 H 20 N 2 O 8 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">544.4274999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H13N2O6S.C7H7O2S/c21-18-15(29(26,27)28)9-14(22-10-5-7-11(23)8-6-10)16-17(18)20(25)13-4-2-1-3-12(13)19(16)24;1-6-2-4-7(5-3-6)10(8)9/h1-9,22,26H,21H2;2-5H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,23,24,28,29,31,32,22,25,30,18,19,15,17,13,14,16,20,21,12,11,8,3,4,5,6,7,1;39,37,38,34,35,36,33,9,10,2/E:(5,6)(7,8)(27,28);(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,27.1,28.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:59SS3O1O1OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;s2;s2;;;;s13;s11s13;s12s14;s1s16;;s18;s3s13s18;s4s14s19;s15s17;s18;s19;s11;s23;s24s26;s25;s25;s8;s28s30;s29s30;s2;s33;s33;;s34s36;s35s36;s36;s22;s11;s23;s24;s12;s12;s26;s27;s28;s29;s31;s32;s5;s34;s35;s37;s38;s39;s39;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1565263 0.0298709 0.0259627</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= 408 408 408 408 408 MxSgAt= 59 MxSgA2= 59.</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 39903 NPrTT= 204718 LenC2= 25071 LenP2D= 73136.</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= 446 RedAO= T EigKep= 1.15D-04 NBF= 446</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 446 1.00D-06 EigRej= -1.00D+00 NBFU= 446</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= 397 397 397 397 397 MxSgAt= 59 MxSgA2= 59.</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">-2544.30500755843</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2544.68977418079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.384766622359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2544.92690139798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.237127217189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2541.49479783421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.432103563768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2544.90312544395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.408327609733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2543.03031361271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.872811831239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.42124655874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.390932946037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.44631793106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025071372318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.49008015106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043762219993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.49829443610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008214285042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.49868379719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000389361087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.49879970164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115904460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.49881477938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015077732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.49882058931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005809936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.49882232065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001731335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.49882519536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002874709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.49885716169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031966336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.49888983786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032676163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.49888915520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000682658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.49888990662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000751426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.49888992260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.49888992531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.49888992613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.49888992614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.49888992614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-2545.49888993</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.539457050369e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.500940737853e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.407894988361e+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=      620768 IEndB=      620768 NGot=   402653184 MDV=   402248419</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402248419 LenY=   402049057</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">-1.88962579e+00 -2.72730651e+00 -1.18484152e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">16 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 6 6 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">-0.021857402 -0.074032019 -0.064932139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032141069 -0.105071324 0.003320953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043795471 -0.047882097 0.058188118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.064249444 0.042472668 -0.031080562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017585988 -0.023114310 -0.057853445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.114161331 0.058318546 0.152827355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.151207044 0.092884172 -0.034062516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000921108 -0.052644963 0.008522028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.080521467 0.066067709 -0.161590837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026682315 0.124247926 0.152888946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004717716 -0.007648513 -0.017540405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018248015 0.012040062 -0.010053196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001590849 -0.020485009 -0.000067001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004270130 0.006346392 -0.000161352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015462186 0.006693576 0.023451374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013335469 0.008192693 -0.010245877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011892170 -0.061913571 0.004605436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008484510 0.005535478 0.006028147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002824021 0.011926870 0.002452529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038113089 0.048687532 -0.052905035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.051583286 -0.038084046 0.024325812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015386943 -0.005356729 0.001748123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004512846 -0.011915379 0.003441442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011233958 0.001448301 -0.007848700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011795996 0.003348046 0.017846555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006996498 -0.012243723 0.003830380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010934180 0.002786620 -0.008608870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003189466 -0.001645510 0.002362599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005379629 0.004251354 -0.002378995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009342179 -0.002390031 0.006688108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002570122 -0.001375602 0.000833356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001118098 0.004411610 -0.009856189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.055773465 -0.031614748 -0.014318444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005880257 0.007769520 0.017219508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015973477 0.001838670 -0.010775373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005061550 -0.001788676 -0.001456761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001388842 -0.000081306 -0.000489526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001151799 -0.000149934 -0.000581799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012346777 -0.006905501 -0.003116240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005676333 -0.001222169 -0.002023560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000127768 0.004636680 -0.003474957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000563716 0.000926074 0.000851555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000784962 0.000972568 0.000996500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009233380 -0.005077680 0.004321612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006182307 -0.010032156 0.003358378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000130693 -0.002947689 -0.000780506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001711437 -0.001354971 -0.001962187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002312374 -0.000721283 0.003488218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002901608 0.001114578 -0.001591249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002874203 -0.001176387 0.001139861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000395667 -0.002022308 0.001921892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013068892 0.016114839 0.003874273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001314280 0.000593439 -0.001085821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000397250 0.001083227 0.001167891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003036513 -0.000128018 0.002530888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000787244 -0.001391900 -0.003669187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000035748 -0.003642215 0.000742994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001374846 0.001309369 0.002878433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000930684 0.000041245 -0.003342529</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.161590837</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.035181918</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">1</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">-2545.69066403365</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.69070441723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040383577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.69066963124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000034785991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.69070416274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034531497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.69070617408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002011348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.69070622040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.69070626834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.69070627492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.69070627569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.69070627583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.69070627569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.69070627587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000180</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">-2545.69070628</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">2.535359712967e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.465190535368e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.232497980489e+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=      620768 IEndB=      620768 NGot=   402653184 MDV=   402248419</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402248419 LenY=   402049057</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"/>
                  </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="446">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446</array>
                     <array dataType="xsd:string" dictRef="x:label" size="446">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 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 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="446">-88.343868 -88.276767 -18.822011 -18.807343 -18.807120 -18.785680 -18.779093 -18.776402 -18.776118 -18.771988 -14.057126 -14.033096 -10.012012 -10.011086 -10.008015 -9.998818 -9.995681 -9.979547 -9.970095 -9.966462 -9.963704 -9.961556 -9.957914 -9.945185 -9.944586 -9.943826 -9.938352 -9.938116 -9.936039 -9.935618 -9.932279 -9.931235 -9.930158 -9.930098 -9.929994 -9.928793 -9.925476 -9.925210 -9.909936 -7.934195 -7.869284 -5.953827 -5.952816 -5.951378 -5.889758 -5.887595 -5.885095 -1.026066 -0.970469 -0.970277 -0.963300 -0.937975 -0.928858 -0.924390 -0.906374 -0.883400 -0.882490 -0.821325 -0.811045 -0.809673 -0.784953 -0.768478 -0.736158 -0.726732 -0.714479 -0.709181 -0.704417 -0.700805 -0.683421 -0.670403 -0.662480 -0.639354 -0.616110 -0.608228 -0.603603 -0.587720 -0.577854 -0.570237 -0.559379 -0.545085 -0.540914 -0.537194 -0.522631 -0.507847 -0.502040 -0.499350 -0.484272 -0.482372 -0.474371 -0.459665 -0.456956 -0.455030 -0.444854 -0.440167 -0.435013 -0.433705 -0.430417 -0.422474 -0.419408 -0.413250 -0.408808 -0.407239 -0.403407 -0.403086 -0.400112 -0.398844 -0.395179 -0.392338 -0.391657 -0.388317 -0.384173 -0.381998 -0.381398 -0.371393 -0.363205 -0.359207 -0.348937 -0.344032 -0.341199 -0.337440 -0.335319 -0.331515 -0.329699 -0.325609 -0.325198 -0.307965 -0.302848 -0.297315 -0.289338 -0.282042 -0.276284 -0.269349 -0.268842 -0.257357 -0.256374 -0.255628 -0.252887 -0.251433 -0.248483 -0.245772 -0.244507 -0.241249 -0.229887 -0.229041 -0.222052 -0.191138 -0.158825 -0.147236 -0.137473 -0.103370 -0.094010 -0.078390 -0.068211 -0.063445 -0.059557 -0.055841 -0.038438 -0.032389 -0.026369 -0.014039 -0.004984 -0.003787 0.007601 0.016726 0.033530 0.067003 0.072665 0.077277 0.077627 0.081235 0.088224 0.094258 0.097954 0.106122 0.108435 0.114358 0.118506 0.121663 0.125706 0.131030 0.135349 0.135943 0.140525 0.141804 0.142252 0.146794 0.148196 0.154172 0.157484 0.163922 0.165494 0.166002 0.174470 0.181261 0.182046 0.186185 0.186608 0.189232 0.195431 0.207300 0.210949 0.214393 0.218755 0.228266 0.231478 0.239686 0.244485 0.248210 0.250846 0.253433 0.256494 0.258342 0.260297 0.268262 0.269397 0.274746 0.275976 0.281414 0.285071 0.288675 0.293325 0.297917 0.301989 0.306541 0.315680 0.318391 0.321525 0.322850 0.323557 0.327228 0.328229 0.334117 0.334176 0.335611 0.338230 0.339617 0.343905 0.345060 0.346194 0.349366 0.355824 0.359060 0.363371 0.364080 0.365467 0.367861 0.372022 0.374789 0.377856 0.380230 0.382757 0.385841 0.387817 0.389394 0.393554 0.394638 0.399568 0.401924 0.404596 0.406129 0.409695 0.414514 0.417142 0.418243 0.420483 0.430258 0.443399 0.448107 0.455375 0.457722 0.465047 0.474247 0.475390 0.476227 0.478831 0.480190 0.490850 0.494067 0.500257 0.504781 0.513891 0.514263 0.529781 0.535318 0.540168 0.548252 0.554269 0.559448 0.569611 0.575152 0.578804 0.581419 0.591397 0.593196 0.599549 0.600597 0.603738 0.609549 0.610984 0.617004 0.621675 0.626388 0.636235 0.641969 0.646392 0.650772 0.655816 0.660425 0.675496 0.685506 0.695981 0.700431 0.701781 0.707598 0.712025 0.720831 0.724874 0.728980 0.738610 0.749405 0.759312 0.768729 0.777575 0.788099 0.790896 0.795078 0.799504 0.807761 0.818902 0.821048 0.828758 0.834291 0.844058 0.860212 0.864639 0.873347 0.875396 0.886705 0.888395 0.902571 0.902941 0.920004 0.927146 0.929573 0.940011 0.945798 0.948003 0.969535 0.974583 0.976151 0.982594 0.991872 0.997115 1.006290 1.015004 1.019637 1.023588 1.033238 1.038542 1.040301 1.053407 1.064414 1.068582 1.075292 1.079126 1.084425 1.098534 1.121709 1.139939 1.148660 1.156684 1.167110 1.176915 1.189006 1.202042 1.204548 1.216052 1.236119 1.246880 1.252804 1.268994 1.286236 1.312509 1.322537 1.328173 1.347859 1.385495 1.403324 1.418170 1.427457 1.433997 1.467806 1.473038 1.500107 1.524190 1.584817 1.657515 1.729138 1.750804 4.992336 5.035990 5.078188 5.083133 5.114217 5.136762 7.317982 7.361438 22.215808 22.268522 22.288624 22.418745 22.484825 22.500723 22.514372 22.547590 22.549990 22.552381 22.561254 22.569553 22.590950 22.596464 22.613278 22.633260 22.637408 22.675337 22.676177 22.688298 22.702800 22.705273 22.721848 22.751474 22.755325 22.768320 22.778421 31.485189 31.528843 41.339392 41.396861 41.400730 41.429212 41.431865 41.523333 41.551484 41.555770 191.555435 191.598159</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Oct  4 18:45:38 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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               <property>
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                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">S 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 C C 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">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">S 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 C C 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="59">0.978091 0.939770 -0.302594 -0.291697 -0.559415 -0.472225 -0.510502 -0.371372 -0.506543 -0.506817 -0.481993 -0.661151 0.078110 0.188040 0.327309 0.400028 -0.388995 0.293948 0.280332 -0.125536 -0.160303 -0.431161 -0.380011 -0.378061 0.453274 -0.226212 -0.225909 -0.400746 -0.339745 0.291624 -0.310894 -0.326251 -0.076449 -0.235239 -0.229677 0.453441 -0.359968 -0.361361 -0.798768 0.335010 0.384504 0.294001 0.295829 0.362033 0.393211 0.241743 0.241871 0.250619 0.272659 0.258346 0.259514 0.388359 0.282654 0.280196 0.244467 0.244230 0.244044 0.231270 0.231072</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.69738788e-01 -1.90850042e+00 -1.50709445e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6856 -4.8509 -3.8307</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.2190</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-163.4579 -239.2081 -243.7240</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.8313 18.6301 -19.8439</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">52.0054 -23.7447 -28.2607 -0.8313 18.6301 -19.8439</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-494.0873 -181.7099 -54.4961 99.7823 -335.7898 -143.3148 19.5980 -13.7390 -62.6590 34.3795</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-32366.2121 -7166.5137 -1250.6524 -92.8448 1448.3839 -579.4832 -61.6691 469.1451 329.6006 -7795.4916 -7488.0554 -1285.8704 -184.3244 2.9844 20.1428</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2545.6907063</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.346E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.933E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">38.6647479,-17.6536279,-21.01112,-0.6180269,13.8510299,-14.7534765</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C27H20N2O8S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2697388 -1.9085004 -1.5070944</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.17492678"
                        y3="4.07828209"
                        z3="-0.31710673">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000020371 0.000002108 -0.000067247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000022814 -0.000050959 -0.000101661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000053290 0.000051123 -0.000016330</array>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,23,24,28,29,31,32,22,25,30,18,19,15,17,13,14,16,20,21,12,11,8,3,4,5,6,7,1;39,37,38,34,35,36,33,9,10,2/E:(5,6)(7,8)(27,28);(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,27.1,28.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:59SS3O1O1OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;s2;s2;;;;s13;s11s13;s12s14;s1s16;;s18;s3s13s18;s4s14s19;s15s17;s18;s19;s11;s23;s24s26;s25;s25;s8;s28s30;s29s30;s2;s33;s33;;s34s36;s35s36;s36;s22;s11;s23;s24;s12;s12;s26;s27;s28;s29;s31;s32;s5;s34;s35;s37;s38;s39;s39;s39;/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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000106264</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Oct-2017</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">171</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C27H20N2O8S2)]</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="2.17493"
                        y3="4.07828"
                        z3="-0.31711"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-5.55452"
                        y3="0.41828"
                        z3="0.98389"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.99558"
                        y3="-2.69596"
                        z3="0.64874"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.87712"
                        y3="1.05464"
                        z3="-0.53091"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.86625"
                        y3="3.9804"
                        z3="-2.14603"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.76379"
                        y3="4.26126"
                        z3="0.44301"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.37907"
                        y3="5.14268"
                        z3="-0.06466"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.4461"
                        y3="-0.98745"
                        z3="-0.13579"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-5.17499"
                        y3="1.91033"
                        z3="0.44067"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-5.46977"
                        y3="0.07221"
                        z3="2.57693"/>
                  <atom elementType="N"
                        id="a11"
                        x3="1.13837"
                        y3="-0.9555"
                        z3="0.4526"/>
                  <atom elementType="N"
                        id="a12"
                        x3="5.12575"
                        y3="2.94733"
                        z3="-0.56567"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.50595"
                        y3="-0.38759"
                        z3="0.11464"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.52431"
                        y3="0.59726"
                        z3="-0.14907"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.11739"
                        y3="-0.00165"
                        z3="0.20542"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.18288"
                        y3="1.99709"
                        z3="-0.3137"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.78688"
                        y3="2.3122"
                        z3="-0.15364"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.29476"
                        y3="-2.20188"
                        z3="0.18348"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.29432"
                        y3="-1.2316"
                        z3="-0.10906"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.88044"
                        y3="-1.80183"
                        z3="0.32665"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.94024"
                        y3="0.19951"
                        z3="-0.27429"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.79015"
                        y3="1.38487"
                        z3="0.08998"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.6590"
                        y3="-3.5642"
                        z3="0.34604"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.64793"
                        y3="-1.6340"
                        z3="-0.23862"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.2581"
                        y3="-0.87294"
                        z3="0.30228"/>
                  <atom elementType="C"
                        id="a26"
                        x3="7.00375"
                        y3="-3.95521"
                        z3="0.21337"/>
                  <atom elementType="C"
                        id="a27"
                        x3="8.00107"
                        y3="-2.98719"
                        z3="-0.08016"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.04605"
                        y3="-1.77617"
                        z3="1.08242"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-0.90891"
                        y3="-0.00299"
                        z3="-0.62726"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.09366"
                        y3="-0.92206"
                        z3="0.03325"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-2.43938"
                        y3="-1.79046"
                        z3="0.96411"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-2.30414"
                        y3="-0.0218"
                        z3="-0.75004"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-7.24895"
                        y3="-0.05958"
                        z3="0.34423"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-7.98826"
                        y3="-1.00647"
                        z3="1.07141"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-7.71179"
                        y3="0.54801"
                        z3="-0.83424"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-9.78526"
                        y3="-0.77091"
                        z3="-0.60371"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-9.2681"
                        y3="-1.35086"
                        z3="0.58557"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-8.99471"
                        y3="0.18411"
                        z3="-1.29738"/>
                  <atom elementType="C"
                        id="a39"
                        x3="-11.14808"
                        y3="-1.17663"
                        z3="-1.13296"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.76554"
                        y3="1.73132"
                        z3="0.25651"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.56883"
                        y3="-1.88491"
                        z3="0.70209"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.87064"
                        y3="-4.28743"
                        z3="0.5740"/>
                  <atom elementType="H"
                        id="a43"
                        x3="8.39534"
                        y3="-0.86713"
                        z3="-0.46189"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.8705"
                        y3="3.94207"
                        z3="-0.56606"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.09881"
                        y3="2.59731"
                        z3="-0.64643"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.28305"
                        y3="-5.00687"
                        z3="0.3364"/>
                  <atom elementType="H"
                        id="a47"
                        x3="9.04708"
                        y3="-3.29509"
                        z3="-0.18184"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.54395"
                        y3="-2.44228"
                        z3="1.79299"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.32292"
                        y3="0.64105"
                        z3="-1.2891"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.05396"
                        y3="-2.46176"
                        z3="1.57167"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.8146"
                        y3="0.63334"
                        z3="-1.46273"/>
                  <atom elementType="H"
                        id="a52"
                        x3="1.50993"
                        y3="4.86812"
                        z3="-2.44464"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.5863"
                        y3="-1.43795"
                        z3="1.99341"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-7.10197"
                        y3="1.29317"
                        z3="-1.35426"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-9.87202"
                        y3="-2.07938"
                        z3="1.13842"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-9.38579"
                        y3="0.64949"
                        z3="-2.2093"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-11.06022"
                        y3="-2.04231"
                        z3="-1.81779"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-11.82957"
                        y3="-1.47249"
                        z3="-0.31681"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-11.62438"
                        y3="-0.35779"
                        z3="-1.6993"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a52" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a45" order="S"/>
                  <bond atomRefs2="a12 a44" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a53" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a54" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a55" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a39 a57" order="S"/>
                  <bond atomRefs2="a39 a59" order="S"/>
                  <bond atomRefs2="a39 a58" order="S"/>
               </bondArray>
               <formula concise="C 27 H 20 N 2 O 8 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">544.4274999999998</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/C20H13N2O6S.C7H7O2S/c21-18-15(29(26,27)28)9-14(22-10-5-7-11(23)8-6-10)16-17(18)20(25)13-4-2-1-3-12(13)19(16)24;1-6-2-4-7(5-3-6)10(8)9/h1-9,22,26H,21H2;2-5H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,23,24,28,29,31,32,22,25,30,18,19,15,17,13,14,16,20,21,12,11,8,3,4,5,6,7,1;39,37,38,34,35,36,33,9,10,2/E:(5,6)(7,8)(27,28);(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,27.1,28.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:59SS3O1O1OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;s2;s2;;;;s13;s11s13;s12s14;s1s16;;s18;s3s13s18;s4s14s19;s15s17;s18;s19;s11;s23;s24s26;s25;s25;s8;s28s30;s29s30;s2;s33;s33;;s34s36;s35s36;s36;s22;s11;s23;s24;s12;s12;s26;s27;s28;s29;s31;s32;s5;s34;s35;s37;s38;s39;s39;s39;/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-15258.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=000106264-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">000106264</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">32 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 12 12 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="59">31.9720718 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 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 0 0 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="59">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 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">0.000156 0.000044 0.092764 0.022317</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">-2.106235e-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">4338.3569296717</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">446</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">1040</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">446</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">146</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">C27H20N2O8S2</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="2.439376"
                                 y3="3.856232"
                                 z3="0.204187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-5.372553"
                                 y3="0.206058"
                                 z3="0.89884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.126718"
                                 y3="-3.000852"
                                 z3="0.271899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.091417"
                                 y3="0.797374"
                                 z3="-0.344171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.159101"
                                 y3="4.007922"
                                 z3="-1.625641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.01934"
                                 y3="3.963956"
                                 z3="0.962109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.657458"
                                 y3="4.85423"
                                 z3="0.612732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.270405"
                                 y3="-1.059805"
                                 z3="-0.382261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.958401"
                                 y3="1.749384"
                                 z3="0.564225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-5.319949"
                                 y3="-0.349942"
                                 z3="2.432727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="1.30337"
                                 y3="-1.214189"
                                 z3="0.283059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="5.37387"
                                 y3="2.711437"
                                 z3="-0.151357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.685656"
                                 y3="-0.652324"
                                 z3="0.056708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.725094"
                                 y3="0.338939"
                                 z3="-0.059431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.302673"
                                 y3="-0.255077"
                                 z3="0.17862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.410688"
                                 y3="1.754568"
                                 z3="-0.04119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.01791"
                                 y3="2.072582"
                                 z3="0.139855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.441429"
                                 y3="-2.493942"
                                 z3="-0.091381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.462289"
                                 y3="-1.512924"
                                 z3="-0.2383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.032081"
                                 y3="-2.089166"
                                 z3="0.083965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.135787"
                                 y3="-0.065976"
                                 z3="-0.216664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.001423"
                                 y3="1.140569"
                                 z3="0.244041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.779323"
                                 y3="-3.872565"
                                 z3="-0.10637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.810681"
                                 y3="-1.920661"
                                 z3="-0.401317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.088806"
                                 y3="-1.085426"
                                 z3="0.125572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.119101"
                                 y3="-4.268435"
                                 z3="-0.271079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="8.137703"
                                 y3="-3.289489"
                                 z3="-0.419306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-0.904958"
                                 y3="-2.068801"
                                 z3="0.767579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.709122"
                                 y3="-0.087395"
                                 z3="-0.689007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-2.919995"
                                 y3="-1.043584"
                                 z3="-0.187162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-2.296197"
                                 y3="-2.040319"
                                 z3="0.628983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-2.102273"
                                 y3="-0.06277"
                                 z3="-0.832666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-7.064278"
                                 y3="-0.149831"
                                 z3="0.177716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-7.831698"
                                 y3="-1.17039"
                                 z3="0.762117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-7.497143"
                                 y3="0.617606"
                                 z3="-0.915822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-9.596626"
                                 y3="-0.67991"
                                 z3="-0.891713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-9.109163"
                                 y3="-1.422442"
                                 z3="0.216969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-8.778394"
                                 y3="0.343265"
                                 z3="-1.441106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="-10.957394"
                                 y3="-0.985375"
                                 z3="-1.489197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.980367"
                                 y3="1.48159"
                                 z3="0.440847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.713538"
                                 y3="-2.176632"
                                 z3="0.412707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.974935"
                                 y3="-4.604283"
                                 z3="0.012352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="8.574817"
                                 y3="-1.145536"
                                 z3="-0.510155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.135911"
                                 y3="3.702181"
                                 z3="-0.023012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.341919"
                                 y3="2.356486"
                                 z3="-0.264355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.378101"
                                 y3="-5.33232"
                                 z3="-0.285114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="9.179758"
                                 y3="-3.601333"
                                 z3="-0.546426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.426185"
                                 y3="-2.832897"
                                 z3="1.390192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.101299"
                                 y3="0.627335"
                                 z3="-1.251074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.932189"
                                 y3="-2.774309"
                                 z3="1.133229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.589554"
                                 y3="0.690909"
                                 z3="-1.458953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.823134"
                                 y3="4.934143"
                                 z3="-1.808479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.452439"
                                 y3="-1.728098"
                                 z3="1.62407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.866068"
                                 y3="1.413266"
                                 z3="-1.323559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-9.734583"
                                 y3="-2.206079"
                                 z3="0.659537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-9.146354"
                                 y3="0.933024"
                                 z3="-2.288403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-10.87331"
                                 y3="-1.754046"
                                 z3="-2.281781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-11.657206"
                                 y3="-1.373703"
                                 z3="-0.729237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-11.410102"
                                 y3="-0.089563"
                                 z3="-1.948201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a52" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a44" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a50" order="S"/>
                           <bond atomRefs2="a32 a51" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a34 a53" order="S"/>
                           <bond atomRefs2="a35 a38" order="S"/>
                           <bond atomRefs2="a35 a54" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a37 a55" order="S"/>
                           <bond atomRefs2="a38 a56" order="S"/>
                           <bond atomRefs2="a39 a57" order="S"/>
                           <bond atomRefs2="a39 a59" order="S"/>
                           <bond atomRefs2="a39 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 27 H 20 N 2 O 8 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">544.4274999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H13N2O6S.C7H7O2S/c21-18-15(29(26,27)28)9-14(22-10-5-7-11(23)8-6-10)16-17(18)20(25)13-4-2-1-3-12(13)19(16)24;1-6-2-4-7(5-3-6)10(8)9/h1-9,22,26H,21H2;2-5H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,23,24,28,29,31,32,22,25,30,18,19,15,17,13,14,16,20,21,12,11,8,3,4,5,6,7,1;39,37,38,34,35,36,33,9,10,2/E:(5,6)(7,8)(27,28);(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,27.1,28.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:59SS3O1O1OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;s2;s2;;;;s13;s11s13;s12s14;s1s16;;s18;s3s13s18;s4s14s19;s15s17;s18;s19;s11;s23;s24s26;s25;s25;s8;s28s30;s29s30;s2;s33;s33;;s34s36;s35s36;s36;s22;s11;s23;s24;s12;s12;s26;s27;s28;s29;s31;s32;s5;s34;s35;s37;s38;s39;s39;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1565263 0.0298709 0.0259627</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= 39903 NPrTT= 204718 LenC2= 25071 LenP2D= 73136.</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= 446 RedAO= T EigKep= 1.15D-04 NBF= 446</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 446 1.00D-06 EigRej= -1.00D+00 NBFU= 446</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= 397 397 397 397 397 MxSgAt= 59 MxSgA2= 59.</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">-2544.36573493741</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2544.51565003122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.149915093809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2539.72413750734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">4.791512523879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2543.85168409942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-4.127546592072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2528.43405645531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">15.417627644102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2543.05086409182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-14.616807636501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2539.60552205351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.445342038308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.57157363095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-5.966051577440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.44541563852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.126157992424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.59159038191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.146174743383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.68351605438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091925672470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.68476243392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001246379544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.68964051207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004878078146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.69010748158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000466969514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.69028753365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000180052069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.69033990265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052368999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.69037644611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036543459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.69038766455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011218438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.69039029184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002627290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.69064060064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000250308803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.69066484150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024240864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.69052648785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000138353656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.69067182387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000145336025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.69068265716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010833286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.69068276080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.69068278238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.69068278397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.69068278407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.69068278426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.69068278407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2545.69068278408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-2545.69068278</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">31</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.535359911679e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.465190560931e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.232498085175e+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=      621496 IEndB=      621496 NGot=   402653184 MDV=   402247691</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402247691 LenY=   402048329</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=    59.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     60 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=111111111</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= 402652144 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= 500000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 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 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 0 Test12= 4.38D-14 1.00D-09 XBig12= 1.76D+04 1.13D+02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 180 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">179 vectors produced by pass 1 Test12= 4.38D-14 1.00D-09 XBig12= 5.59D+03 1.12D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">179 vectors produced by pass 2 Test12= 4.38D-14 1.00D-09 XBig12= 2.59D+01 7.99D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 4.38D-14 1.00D-09 XBig12= 2.83D-02 1.97D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 4 Test12= 4.38D-14 1.00D-09 XBig12= 7.35D-06 2.16D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 5 Test12= 4.38D-14 1.00D-09 XBig12= 9.39D-10 1.94D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 4.38D-14 1.00D-09 XBig12= 1.61D-13 4.24D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 4.38D-14 1.00D-09 XBig12= 7.80D-16 1.57D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-13</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 923 with 180 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 654.20 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">1264.413 -85.229 469.405 -28.089 -21.752 228.776</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">3253.066 -444.6981231 .460 -275.004 -32.184 577.115</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">PT23646.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Oct  4 20:26:02 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="146">-88.34387 -88.27677 -18.82201 -18.80734 -18.80712 -18.78568 -18.77909 -18.77640 -18.77612 -18.77199 -14.05712 -14.03310 -10.01201 -10.01108 -10.00802 -9.99882 -9.99568 -9.97954 -9.97010 -9.96646 -9.96371 -9.96156 -9.95791 -9.94518 -9.94458 -9.94383 -9.93835 -9.93811 -9.93603 -9.93561 -9.93227 -9.93123 -9.93016 -9.93010 -9.93000 -9.92879 -9.92548 -9.92521 -9.90994 -7.93419 -7.86928 -5.95383 -5.95282 -5.95138 -5.88976 -5.88760 -5.88509 -1.02607 -0.97047 -0.97028 -0.96330 -0.93797 -0.92886 -0.92439 -0.90637 -0.88340 -0.88249 -0.82132 -0.81104 -0.80967 -0.78495 -0.76848 -0.73616 -0.72673 -0.71448 -0.70918 -0.70442 -0.70081 -0.68342 -0.67040 -0.66248 -0.63935 -0.61611 -0.60823 -0.60360 -0.58772 -0.57786 -0.57024 -0.55938 -0.54508 -0.54091 -0.53719 -0.52263 -0.50785 -0.50204 -0.49935 -0.48427 -0.48237 -0.47437 -0.45966 -0.45695 -0.45503 -0.44486 -0.44017 -0.43501 -0.43370 -0.43042 -0.42247 -0.41941 -0.41325 -0.40881 -0.40724 -0.40341 -0.40309 -0.40011 -0.39884 -0.39518 -0.39234 -0.39166 -0.38832 -0.38417 -0.38200 -0.38140 -0.37139 -0.36321 -0.35921 -0.34894 -0.34403 -0.34120 -0.33744 -0.33532 -0.33151 -0.32970 -0.32561 -0.32520 -0.30797 -0.30285 -0.29732 -0.28934 -0.28204 -0.27629 -0.26935 -0.26884 -0.25736 -0.25637 -0.25563 -0.25288 -0.25144 -0.24848 -0.24577 -0.24451 -0.24125 -0.22989 -0.22904 -0.22205 -0.19114</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="300">-0.15882 -0.14724 -0.13747 -0.10337 -0.09400 -0.07839 -0.06821 -0.06345 -0.05956 -0.05584 -0.03844 -0.03239 -0.02637 -0.01404 -0.00498 -0.00379 0.00760 0.01673 0.03354 0.06700 0.07266 0.07727 0.07763 0.08124 0.08823 0.09426 0.09795 0.10612 0.10843 0.11436 0.11851 0.12166 0.12570 0.13103 0.13535 0.13594 0.14052 0.14180 0.14225 0.14679 0.14819 0.15416 0.15748 0.16392 0.16549 0.16599 0.17446 0.18125 0.18204 0.18618 0.18660 0.18924 0.19544 0.20730 0.21095 0.21437 0.21873 0.22823 0.23147 0.23968 0.24450 0.24821 0.25082 0.25346 0.25652 0.25835 0.26030 0.26826 0.26943 0.27473 0.27597 0.28146 0.28507 0.28870 0.29333 0.29791 0.30199 0.30653 0.31569 0.31839 0.32154 0.32284 0.32357 0.32724 0.32823 0.33410 0.33418 0.33562 0.33824 0.33964 0.34390 0.34506 0.34620 0.34937 0.35582 0.35906 0.36337 0.36410 0.36549 0.36787 0.37202 0.37483 0.37785 0.38026 0.38277 0.38583 0.38783 0.38942 0.39354 0.39463 0.39958 0.40191 0.40459 0.40617 0.40972 0.41452 0.41712 0.41820 0.42050 0.43026 0.44340 0.44810 0.45539 0.45774 0.46504 0.47424 0.47540 0.47622 0.47884 0.48018 0.49084 0.49407 0.50028 0.50479 0.51389 0.51425 0.52979 0.53533 0.54015 0.54824 0.55428 0.55947 0.56962 0.57516 0.57881 0.58143 0.59140 0.59319 0.59956 0.60060 0.60375 0.60955 0.61099 0.61701 0.62169 0.62638 0.63624 0.64197 0.64638 0.65078 0.65584 0.66041 0.67549 0.68552 0.69599 0.70043 0.70179 0.70762 0.71204 0.72084 0.72490 0.72899 0.73861 0.74941 0.75931 0.76872 0.77758 0.78812 0.79091 0.79507 0.79952 0.80778 0.81889 0.82107 0.82877 0.83425 0.84408 0.86023 0.86464 0.87333 0.87539 0.88671 0.88839 0.90257 0.90294 0.92000 0.92714 0.92957 0.94000 0.94579 0.94802 0.96955 0.97459 0.97612 0.98260 0.99187 0.99711 1.00629 1.01499 1.01960 1.02360 1.03324 1.03852 1.04024 1.05340 1.06438 1.06859 1.07530 1.07912 1.08440 1.09851 1.12170 1.13990 1.14864 1.15667 1.16713 1.17686 1.18903 1.20203 1.20452 1.21605 1.23611 1.24687 1.25280 1.26899 1.28625 1.31251 1.32253 1.32817 1.34788 1.38548 1.40333 1.41817 1.42747 1.43403 1.46780 1.47304 1.50009 1.52419 1.58482 1.65749 1.72914 1.75082 4.99234 5.03597 5.07820 5.08315 5.11423 5.13677 7.31799 7.36144 22.21581 22.26852 22.28863 22.41875 22.48483 22.50072 22.51437 22.54759 22.54999 22.55238 22.56126 22.56955 22.59095 22.59646 22.61328 22.63326 22.63741 22.67534 22.67618 22.68830 22.70280 22.70527 22.72185 22.75147 22.75533 22.76832 22.77842 31.48519 31.52884 41.33939 41.39686 41.40073 41.42921 41.43186 41.52333 41.55149 41.55577 191.55544 191.59816</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="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">S 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 C C 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="59">0.978010 0.939786 -0.302560 -0.291615 -0.559386 -0.472207 -0.510513 -0.371357 -0.506552 -0.506802 -0.481954 -0.661201 0.078274 0.188483 0.327164 0.400083 -0.388921 0.294134 0.280509 -0.125877 -0.160740 -0.431298 -0.380050 -0.378188 0.453460 -0.226274 -0.225877 -0.400767 -0.339862 0.291626 -0.311005 -0.326189 -0.076346 -0.235287 -0.229805 0.453245 -0.359828 -0.361244 -0.798753 0.335020 0.384488 0.293991 0.295834 0.362039 0.393223 0.241761 0.241845 0.250624 0.272708 0.258384 0.259496 0.388356 0.282649 0.280208 0.244456 0.244194 0.244054 0.231279 0.231075</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="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">S 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 C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">0.978010 0.939786 -0.302560 -0.291615 -0.171030 -0.472207 -0.510513 -0.371357 -0.506552 -0.506802 -0.097466 0.094060 0.078274 0.188483 0.327164 0.400083 -0.388921 0.294134 0.280509 -0.125877 -0.160740 -0.096278 -0.086059 -0.082354 0.453460 0.015487 0.015968 -0.150142 -0.067154 0.291626 -0.052621 -0.066692 -0.076346 0.047361 0.050403 0.453245 -0.115371 -0.117050 -0.092345</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.77942128e-01 -1.68589991e+00 -1.75101931e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.26441267e+03 -8.52288014e+01 4.69404970e+02 -2.80886400e+01 -2.17515589e+01 2.28775815e+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">-30.6858 -7.3022 -2.0249 -0.1270 -0.0116 0.0014 0.7625 4.9631 7.2902</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="171">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="171">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|A|A|A</array>
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                        x3="-11.624382"
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                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a52" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a45" order="S"/>
                  <bond atomRefs2="a12 a44" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a53" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a54" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a55" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a39 a57" order="S"/>
                  <bond atomRefs2="a39 a59" order="S"/>
                  <bond atomRefs2="a39 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">544.4274999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H13N2O6S.C7H7O2S/c21-18-15(29(26,27)28)9-14(22-10-5-7-11(23)8-6-10)16-17(18)20(25)13-4-2-1-3-12(13)19(16)24;1-6-2-4-7(5-3-6)10(8)9/h1-9,22,26H,21H2;2-5H,1H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
