<?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-KIMIK2107</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000111945</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Aug-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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-3.1673"
                        y3="-2.6569"
                        z3="-0.9090"/>
                  <atom elementType="S"
                        id="a2"
                        x3="6.3273"
                        y3="0.7328"
                        z3="-0.5710"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.8192"
                        y3="-3.5355"
                        z3="0.3045"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.0958"
                        y3="-2.7176"
                        z3="-2.0267"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.7810"
                        y3="-3.0629"
                        z3="-1.0693"/>
                  <atom elementType="O"
                        id="a6"
                        x3="6.3893"
                        y3="2.3268"
                        z3="-0.2133"/>
                  <atom elementType="O" id="a7" x3="7.0724" y3="0.0354" z3="0.4670"/>
                  <atom elementType="O"
                        id="a8"
                        x3="6.6797"
                        y3="0.5705"
                        z3="-1.9730"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.3433"
                        y3="-1.5920"
                        z3="1.3374"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.2984"
                        y3="-0.6068"
                        z3="0.6942"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.0940"
                        y3="-1.2162"
                        z3="1.2044"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.1465"
                        y3="-1.0095"
                        z3="-0.3181"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.2885"
                        y3="0.6989"
                        z3="1.1559"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.1560"
                        y3="1.6478"
                        z3="0.5910"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.9383"
                        y3="-0.4145"
                        z3="-0.1645"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.0323"
                        y3="1.2525"
                        z3="-0.4478"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.5876"
                        y3="-0.7721"
                        z3="-0.0227"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.8004"
                        y3="-0.5087"
                        z3="0.9539"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.0151"
                        y3="-0.0801"
                        z3="-0.8909"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.9417"
                        y3="-1.3087"
                        z3="2.3042"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.2863"
                        y3="-0.9576"
                        z3="2.1813"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.1510"
                        y3="-0.1511"
                        z3="0.8120"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.4524"
                        y3="0.0343"
                        z3="-1.3920"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.6447"
                        y3="0.2929"
                        z3="-0.4150"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.1733"
                        y3="2.9804"
                        z3="1.0341"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.8999"
                        y3="2.2014"
                        z3="-1.0127"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.7970"
                        y3="0.3855"
                        z3="-1.5149"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.0419"
                        y3="3.9099"
                        z3="0.4613"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.9035"
                        y3="3.5211"
                        z3="-0.5601"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.4684"
                        y3="-2.6441"
                        z3="1.0906"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.6096"
                        y3="-1.5733"
                        z3="2.4063"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.6181"
                        y3="0.9945"
                        z3="1.9606"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.0676"
                        y3="-0.7099"
                        z3="-0.8892"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.6947"
                        y3="-0.3727"
                        z3="-1.6881"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.5720"
                        y3="-1.6550"
                        z3="3.2657"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.9307"
                        y3="-1.0384"
                        z3="3.0543"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.8115"
                        y3="-0.2164"
                        z3="1.6744"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.8075"
                        y3="0.1164"
                        z3="-2.2646"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.5083"
                        y3="3.3067"
                        z3="1.8311"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.5822"
                        y3="1.9205"
                        z3="-1.8123"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.1569"
                        y3="0.7360"
                        z3="-2.4781"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.0452"
                        y3="4.9374"
                        z3="0.8131"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.5795"
                        y3="4.2452"
                        z3="-1.0055"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.7411"
                        y3="-3.2915"
                        z3="0.5553"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.1050"
                        y3="2.5665"
                        z3="0.7001"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a44" order="S"/>
                  <bond atomRefs2="a6 a45" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
               </bondArray>
               <formula concise="C 21 H 16 O 6 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">412.3510999999997</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/C21H16O6S2/c22-28(23,24)20-8-7-17-9-14(5-6-18(17)12-20)10-19-11-15-3-1-2-4-16(15)13-21(19)29(25,26)27/h1-9,11-13,22,25H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,25,26,20,21,23,27,17,9,13,22,19,11,14,16,15,18,10,24,12,6,7,8,3,4,5,2,1/E:(23,24)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,26.1,27.1/rA:45SSOO1O1OO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;;s9;s9;s1s10;s10;s13;;s14;s11s15;s15;s12s16;s11;s18s20;s18;s15;s2s22;s14;s16;s23s24;s25;s26s28;s9;s9;s13;s17;s19;s20;s21;s22;s23;s25;s26;s27;s28;s29;s3;s6;/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-15879.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=000111945.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000111945</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">32 32 16 16 16 16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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 0 0 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="45">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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 1 1 2 2 2 2 3 6 9 9 9 9 10 10 11 11 12 13 13 14 14 15 15 15 16 16 17 18 18 19 20 20 21 22 22 23 23 24 25 25 26 26 27 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">3 4 5 12 6 7 8 24 44 45 10 11 30 31 12 13 17 20 19 14 32 16 25 17 18 23 19 26 33 21 22 34 21 35 36 24 37 27 38 27 28 39 29 40 41 29 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.6339 1.4543 1.4534 1.7503 1.6348 1.4557 1.4547 1.7461 0.9861 0.9862 1.5154 1.4916 1.0879 1.1017 1.3806 1.385 1.3952 1.3917 1.3951 1.4043 1.0883 1.4154 1.4044 1.4044 1.4152 1.4044 1.4044 1.4044 1.0881 1.4044 1.4043 1.0877 1.3951 1.0868 1.0881 1.3951 1.0882 1.3951 1.0881 1.3917 1.3952 1.0881 1.3952 1.088 1.0863 1.3917 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="80">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">3 3 3 4 4 5 6 6 6 7 7 8 1 2 10 10 10 11 11 30 9 9 12 9 9 17 1 1 10 10 10 14 13 13 16 17 17 18 14 14 19 11 11 15 15 15 21 12 12 16 11 11 21 18 18 20 18 18 24 15 15 27 2 2 22 14 14 28 16 16 29 23 23 24 25 25 29 26 26 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 1 1 1 1 1 2 2 2 2 2 2 3 6 9 9 9 9 9 9 10 10 10 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">4 5 12 5 12 12 7 8 24 8 24 24 44 45 11 30 31 30 31 31 12 13 13 17 20 20 10 19 19 14 32 32 16 25 25 18 23 23 19 26 26 15 33 33 21 22 22 16 34 34 21 35 35 20 36 36 24 37 37 27 38 38 22 27 27 28 39 39 29 40 40 24 41 41 29 42 42 28 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">107.0754 108.1964 105.0779 120.8335 107.8382 106.7876 106.9595 108.0877 105.2265 120.65 107.9889 106.9437 115.3959 115.3853 113.9337 117.385 104.3836 109.5268 108.37 102.0475 120.5788 117.8338 121.5874 119.9689 119.9839 120.0472 121.9621 118.7514 119.2865 119.9021 120.4628 119.6332 119.2737 121.4556 119.2707 119.2826 121.444 119.2734 119.2736 119.2752 121.4512 120.6703 120.3678 118.9573 119.2712 119.2781 121.4507 120.6767 120.7128 118.6104 120.0484 120.8737 119.0778 120.6802 120.541 118.7787 120.6798 119.2335 120.085 120.679 120.5337 118.7871 119.9831 119.971 120.0459 120.6825 120.5385 118.779 120.6795 120.5696 118.7509 120.0438 118.5955 121.359 120.0419 119.9471 120.011 120.0503 119.9467 120.003</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="118">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">4 5 12 3 3 4 4 5 5 7 8 24 6 6 7 7 8 8 11 11 30 30 31 31 10 10 30 30 31 31 9 9 13 13 9 9 12 12 9 9 20 20 9 9 17 17 1 1 10 10 10 10 32 32 13 13 25 25 13 13 16 16 18 18 23 23 17 17 23 23 17 17 18 18 14 14 26 26 14 14 19 19 15 15 22 22 15 15 21 21 11 11 35 35 18 18 37 37 15 15 38 38 2 2 22 22 14 14 39 39 16 16 40 40 25 25 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">3 3 3 12 12 12 12 12 12 6 6 6 24 24 24 24 24 24 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 20 20 20 20 19 19 19 19 14 14 14 14 16 16 16 16 25 25 25 25 17 17 17 17 18 18 18 18 23 23 23 23 19 19 19 19 26 26 26 26 21 21 21 21 22 22 22 22 21 21 21 21 24 24 24 24 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="118">44 44 44 10 19 10 19 10 19 45 45 45 22 27 22 27 22 27 12 13 12 13 12 13 17 20 17 20 17 20 1 19 1 19 14 32 14 32 15 33 15 33 21 35 21 35 16 34 16 34 16 25 16 25 19 26 19 26 28 39 28 39 11 33 11 33 21 22 21 22 27 38 27 38 12 34 12 34 29 40 29 40 20 36 20 36 24 37 24 37 18 36 18 36 2 27 2 27 24 41 24 41 23 41 23 41 29 42 29 42 28 43 28 43 26 43 26 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="118">-53.2216 175.0673 61.2748 69.9887 -110.0077 -176.048 3.9556 -44.7878 135.2157 -52.8818 175.7968 61.8031 -90.0028 89.9961 23.9653 -156.0359 155.2072 -24.7939 120.0176 -60.002 -9.9059 170.0745 -121.9622 58.0181 -44.9992 134.9985 88.7383 -91.264 -160.7059 19.2918 -0.0157 179.9807 -179.9953 0.0011 -179.9805 -0.4916 -0.0003 179.4885 -179.9982 -0.7887 0.0041 179.2136 179.9975 0.1391 -0.0048 -179.8632 179.9956 0.1448 -0.001 -179.8517 -0.0006 179.9968 -179.4937 0.5037 0.0007 179.9967 -179.9967 -0.0007 179.9981 0.02 -0.0045 -179.9826 0.0025 -179.218 179.9883 0.7678 -0.0083 179.9999 -179.9944 0.0138 179.9964 0.1319 -0.0178 -179.8823 0.0 179.8539 -179.9959 -0.142 0.0053 179.9969 -179.9988 -0.0072 0.0077 179.9702 179.9993 -0.0381 -0.0067 179.5256 -179.9984 -0.466 -0.0011 -179.9643 179.8598 -0.1034 -179.9977 0.0034 0.4739 -179.5249 0.0146 -179.5113 179.8814 0.3555 179.9939 -0.4936 -0.0073 179.5052 0.0051 -179.9923 179.9837 -0.0137 -0.0047 -179.9992 -179.9965 0.0091 -0.0005 179.994 179.9969 -0.0087</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">256</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</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">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 23005 NPrTT= 117058 LenC2= 17821 LenP2D= 53904.</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= 338 RedAO= T EigKep= 2.83D-04 NBF= 338</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338</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 256</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="129">0.00124 0.00228 0.00377 0.00718 0.01058 0.01250 0.01659 0.01707 0.01774 0.01981 0.01989 0.01999 0.02001 0.02002 0.02017 0.02026 0.02083 0.02090 0.02091 0.02093 0.02095 0.02097 0.02101 0.02113 0.02124 0.02156 0.02162 0.02165 0.02169 0.02174 0.02176 0.02182 0.02215 0.02249 0.02527 0.02860 0.06288 0.06650 0.09995 0.10325 0.10580 0.11651 0.12525 0.13119 0.13914 0.15457 0.15669 0.15956 0.15991 0.16000 0.16000 0.16001 0.16002 0.16003 0.16008 0.16022 0.16055 0.16095 0.16140 0.16187 0.17197 0.18949 0.20444 0.21686 0.22003 0.22275 0.22505 0.22643 0.23033 0.23242 0.23434 0.23782 0.24081 0.24366 0.24585 0.24837 0.24955 0.24976 0.25290 0.25467 0.26166 0.29520 0.30558 0.31263 0.33539 0.33991 0.34981 0.35010 0.35029 0.35036 0.35040 0.35052 0.35073 0.35097 0.35185 0.35208 0.35244 0.35267 0.35288 0.37996 0.38664 0.40596 0.41384 0.41388 0.41957 0.42020 0.43193 0.43762 0.44286 0.44619 0.45049 0.45195 0.45704 0.45754 0.45796 0.45805 0.45835 0.45916 0.46580 0.46718 0.46915 0.47355 0.50220 0.50453 0.52934 0.58909 0.85393 0.93730 0.94500</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.40273404D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00102537 0.00000101 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000076 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="246">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000092 0.000010 0.009183 0.001025</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">-1.599550e-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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 1 1 2 2 2 2 3 6 9 9 9 9 10 10 11 11 12 13 13 14 14 15 15 15 16 16 17 18 18 19 20 20 21 22 22 23 23 24 25 25 26 26 27 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">3 4 5 12 6 7 8 24 44 45 10 11 30 31 12 13 17 20 19 14 32 16 25 17 18 23 19 26 33 21 22 34 21 35 36 24 37 27 38 27 28 39 29 40 41 29 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.8599 1.6165 1.6213 1.8846 1.8615 1.6183 1.6187 1.8693 1.0017 1.0016 1.5326 1.5298 1.1015 1.1058 1.4309 1.4029 1.4009 1.436 1.3902 1.431 1.0967 1.4486 1.4341 1.4307 1.4509 1.4364 1.428 1.4338 1.0968 1.4323 1.4324 1.0958 1.3953 1.097 1.0959 1.3866 1.0955 1.3948 1.0954 1.4214 1.3964 1.096 1.3955 1.0958 1.0936 1.433 1.0952 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="80">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">3 3 3 4 4 5 6 6 6 7 7 8 1 2 10 10 10 11 11 30 9 9 12 9 9 17 1 1 10 10 10 14 13 13 16 17 17 18 14 14 19 11 11 15 15 15 21 12 12 16 11 11 21 18 18 20 18 18 24 15 15 27 2 2 22 14 14 28 16 16 29 23 23 24 25 25 29 26 26 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 1 1 1 1 1 2 2 2 2 2 2 3 6 9 9 9 9 9 9 10 10 10 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">4 5 12 5 12 12 7 8 24 8 24 24 44 45 11 30 31 30 31 31 12 13 13 17 20 20 10 19 19 14 32 32 16 25 25 18 23 23 19 26 26 15 33 33 21 22 22 16 34 34 21 35 35 20 36 36 24 37 37 27 38 38 22 27 27 28 39 39 29 40 40 24 41 41 29 42 42 28 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">109.5103 107.4867 96.4914 118.6034 109.4747 112.9323 108.6419 107.9537 95.9377 120.4239 110.3403 110.6923 107.3697 107.2771 112.9001 110.506 107.6751 109.7997 109.196 106.5342 124.8851 120.0434 115.0688 120.7889 120.0139 119.1967 121.3705 113.4803 125.1375 123.0884 118.4042 118.5074 119.2746 122.0017 118.7237 119.1946 121.463 119.3405 118.4511 119.6643 121.8845 121.1112 119.3959 119.491 118.9358 119.2753 121.7886 118.9747 120.3383 120.6867 121.174 119.0598 119.7591 120.3824 119.1349 120.4812 118.0661 121.0285 120.8997 121.1797 118.9187 119.9015 117.6411 117.7014 124.6523 120.5109 119.1156 120.3733 120.222 119.1688 120.6091 117.4836 122.1593 120.3488 120.5858 120.0617 119.3525 120.2931 120.1919 119.5149</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="117">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">4 5 12 3 3 4 4 5 5 7 8 24 6 6 7 7 8 8 11 11 30 30 31 31 10 10 30 30 31 31 9 9 13 13 9 9 12 12 9 9 20 20 9 9 17 17 1 1 10 10 10 10 32 32 13 13 25 25 13 13 16 16 18 18 23 23 17 17 23 23 17 17 18 18 14 14 26 26 14 14 19 19 15 15 22 22 15 15 21 21 11 11 35 35 18 18 37 37 15 15 38 38 2 2 22 22 14 14 39 39 16 16 40 40 25 25 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">3 3 3 12 12 12 12 12 12 6 6 6 24 24 24 24 24 24 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 20 20 20 20 19 19 19 19 14 14 14 14 16 16 16 16 25 25 25 25 17 17 17 17 18 18 18 18 23 23 23 23 19 19 19 19 26 26 26 26 21 21 21 21 22 22 22 22 21 21 21 21 24 24 24 24 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="117">44 44 44 10 19 10 19 10 19 45 45 45 22 27 22 27 22 27 12 13 12 13 12 13 17 20 17 20 17 20 1 19 1 19 14 32 14 32 15 33 15 33 21 35 21 35 16 34 16 34 16 25 16 25 19 26 19 26 28 39 28 39 11 33 11 33 21 22 21 22 27 38 27 38 12 34 12 34 29 40 29 40 20 36 20 36 24 37 24 37 18 36 18 36 2 27 2 27 24 41 24 41 23 41 23 41 29 42 29 42 28 43 28 43 26 43 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="117">67.2575 -62.8439 -179.3956 66.9449 -114.2395 -179.679 -0.8635 -45.1731 133.6425 71.5065 -60.6456 -174.6709 -94.7252 86.0592 17.6894 -161.5263 153.5243 -25.6914 113.5992 -67.0312 -9.8074 169.5621 -125.7885 53.581 -80.0053 99.731 43.7914 -136.4722 160.2544 -20.0093 -2.6972 178.6312 177.9053 -0.7663 -179.2142 0.7154 0.2149 -179.8556 178.9232 -1.5794 -0.8153 178.6821 -179.1133 1.8586 0.6273 -178.4008 -177.9057 1.8752 0.8576 -179.3614 0.1985 -179.8576 -179.731 0.2129 -0.1251 179.7944 179.9292 -0.1513 -179.8586 0.2799 0.0856 -179.7759 0.3814 -179.1156 179.8632 0.3662 0.2513 -179.9336 -179.2416 0.5734 179.9412 0.048 -0.5778 179.5291 -0.3696 179.8503 179.7128 -0.0674 0.1171 -179.9697 -179.9662 -0.053 -0.4385 179.1251 179.7513 -0.6851 -0.3093 -179.4533 179.5003 0.3562 0.0036 -179.5541 179.0249 -0.5328 -179.1179 0.0379 0.0273 179.1831 0.3041 179.2603 -179.8038 -0.8476 179.1243 0.1482 -0.031 -179.0071 0.0158 -179.9239 179.8756 -0.0642 -0.015 179.9195 -179.9269 0.0076 -0.0528 -179.9877 179.8874</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-3.1673"
                                 y3="-2.6569"
                                 z3="-0.9090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="6.3273"
                                 y3="0.7328"
                                 z3="-0.5710">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.8192"
                                 y3="-3.5355"
                                 z3="0.3045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.0958"
                                 y3="-2.7176"
                                 z3="-2.0267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.7810"
                                 y3="-3.0629"
                                 z3="-1.0693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.3893"
                                 y3="2.3268"
                                 z3="-0.2133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="7.0724" y3="0.0354" z3="0.4670">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.6797"
                                 y3="0.5705"
                                 z3="-1.9730">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.3433"
                                 y3="-1.5920"
                                 z3="1.3374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.2984"
                                 y3="-0.6068"
                                 z3="0.6942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.0940"
                                 y3="-1.2162"
                                 z3="1.2044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.1465"
                                 y3="-1.0095"
                                 z3="-0.3181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.2885"
                                 y3="0.6989"
                                 z3="1.1559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.1560"
                                 y3="1.6478"
                                 z3="0.5910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.9383"
                                 y3="-0.4145"
                                 z3="-0.1645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.0323"
                                 y3="1.2525"
                                 z3="-0.4478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.5876"
                                 y3="-0.7721"
                                 z3="-0.0227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.8004"
                                 y3="-0.5087"
                                 z3="0.9539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.0151"
                                 y3="-0.0801"
                                 z3="-0.8909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.9417"
                                 y3="-1.3087"
                                 z3="2.3042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.2863"
                                 y3="-0.9576"
                                 z3="2.1813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.1510"
                                 y3="-0.1511"
                                 z3="0.8120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.4524"
                                 y3="0.0343"
                                 z3="-1.3920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.6447"
                                 y3="0.2929"
                                 z3="-0.4150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.1733"
                                 y3="2.9804"
                                 z3="1.0341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.8999"
                                 y3="2.2014"
                                 z3="-1.0127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.7970"
                                 y3="0.3855"
                                 z3="-1.5149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.0419"
                                 y3="3.9099"
                                 z3="0.4613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.9035"
                                 y3="3.5211"
                                 z3="-0.5601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.4684"
                                 y3="-2.6441"
                                 z3="1.0906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.6096"
                                 y3="-1.5733"
                                 z3="2.4063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.6181"
                                 y3="0.9945"
                                 z3="1.9606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.0676"
                                 y3="-0.7099"
                                 z3="-0.8892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.6947"
                                 y3="-0.3727"
                                 z3="-1.6881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.5720"
                                 y3="-1.6550"
                                 z3="3.2657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.9307"
                                 y3="-1.0384"
                                 z3="3.0543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.8115"
                                 y3="-0.2164"
                                 z3="1.6744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.8075"
                                 y3="0.1164"
                                 z3="-2.2646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.5083"
                                 y3="3.3067"
                                 z3="1.8311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.5822"
                                 y3="1.9205"
                                 z3="-1.8123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.1569"
                                 y3="0.7360"
                                 z3="-2.4781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.0452"
                                 y3="4.9374"
                                 z3="0.8131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.5795"
                                 y3="4.2452"
                                 z3="-1.0055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.7411"
                                 y3="-3.2915"
                                 z3="0.5553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.1050"
                                 y3="2.5665"
                                 z3="0.7001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a44" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 16 O 6 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">412.3510999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H16O6S2/c22-28(23,24)20-8-7-17-9-14(5-6-18(17)12-20)10-19-11-15-3-1-2-4-16(15)13-21(19)29(25,26)27/h1-9,11-13,22,25H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,25,26,20,21,23,27,17,9,13,22,19,11,14,16,15,18,10,24,12,6,7,8,3,4,5,2,1/E:(23,24)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,26.1,27.1/rA:45SSOO1O1OO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;;s9;s9;s1s10;s10;s13;;s14;s11s15;s15;s12s16;s11;s18s20;s18;s15;s2s22;s14;s16;s23s24;s25;s26s28;s9;s9;s13;s17;s19;s20;s21;s22;s23;s25;s26;s27;s28;s29;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 10.087207 0.000000 1.633859 11.042479 0.000000 1.454321 11.075438 2.485953 0.000000 1.453396 8.966614 2.502986 2.528665 0.000000 10.800457 1.634818 11.783385 11.775895 9.825243 0.000000 10.676765 1.455673 11.463188 11.769717 9.504860 2.485950 0.000000 10.416891 1.454693 11.501006 11.266139 9.252119 2.503091 2.528665 0.000000 3.083391 8.239223 3.312726 4.490033 2.854353 8.806518 8.615685 8.944478 0.000000 2.743747 8.820315 3.322948 3.884510 3.067582 9.214429 9.395527 9.439612 1.515434 0.000000 4.144654 6.767915 4.637036 5.499876 3.477878 7.361625 7.127996 7.527258 1.491558 2.520962 0.000000 1.750292 9.635998 2.687161 2.595783 2.577856 10.103136 10.302141 10.089068 2.516251 1.380649 3.586303 0.000000 4.037016 8.787226 4.582365 5.006770 4.400024 8.934706 9.409637 9.499216 2.484868 1.384961 3.057166 2.414015 0.000000 4.558571 9.597940 5.233404 5.176127 5.180532 9.603160 10.355452 10.221334 3.786727 2.414405 4.375072 2.808522 1.404307 0.000000 5.625815 4.554653 6.565776 6.721787 4.654662 5.227668 5.192320 5.169311 3.796197 4.327121 2.432705 5.121797 4.566065 5.547590 0.000000 4.030427 10.373359 4.851424 4.273014 4.906862 10.479449 11.208593 10.841508 4.302190 2.787036 5.084348 2.432716 2.432933 1.415369 6.205418 0.000000 4.293865 5.958986 5.211845 5.453001 3.457369 6.580215 6.553205 6.536048 2.500097 2.978299 1.395220 3.753282 3.438734 4.499676 1.404413 5.061936 0.000000 6.610492 4.038027 7.307691 7.830759 5.621966 4.720447 4.333947 4.977990 4.300100 5.106352 2.808542 6.102000 5.234119 6.345147 1.415242 7.193913 2.433025 0.000000 2.712746 10.379228 3.661577 2.872797 3.730968 10.700647 11.170939 10.769075 3.793373 2.395206 4.750338 1.395117 2.788795 2.433047 6.006867 1.404442 4.734710 7.073756 0.000000 5.387595 6.437327 5.623487 6.791031 4.676624 7.016481 6.539678 7.399356 2.497236 3.685514 1.391658 4.866144 3.972813 5.335456 2.808431 6.234896 2.414082 2.432710 6.023951 0.000000 6.494561 5.173228 6.888039 7.844493 5.616192 5.775465 5.179925 6.236607 3.780030 4.832598 2.413998 5.980385 4.972347 6.239855 2.432866 7.191760 2.788836 1.404393 7.065130 1.395107 0.000000 7.924543 2.725848 8.673858 9.091471 6.870698 3.493024 2.947607 3.830307 5.704347 6.466552 4.212798 7.434210 6.504454 7.528422 2.432894 8.397832 3.712167 1.404327 8.342068 3.723749 2.450006 0.000000 6.249550 4.022038 7.413134 7.131250 5.255327 4.705749 4.979988 4.300597 4.949931 5.228130 3.723855 5.795728 5.423064 6.163588 1.404449 6.665348 2.450049 2.432941 6.487892 4.212809 3.712133 2.788769 0.000000 8.364969 1.746136 9.317292 9.383871 7.278676 2.687203 2.595758 2.577916 6.517660 7.088471 5.060505 7.899901 7.120521 7.981147 2.808517 8.729962 4.212859 2.432672 8.680884 4.865324 3.723785 1.395136 2.414039 0.000000 5.962787 9.893910 6.588358 6.533506 6.548608 9.665739 10.675626 10.579786 4.934342 3.707962 5.321250 4.212893 2.450092 1.404443 6.252235 2.433012 5.416867 6.918478 3.712265 6.078055 6.828700 7.968751 6.798086 8.393073 0.000000 5.159044 11.331456 5.984559 5.086387 6.119117 11.318162 12.256306 11.733250 5.706335 4.191336 6.444731 3.723810 3.712108 2.433005 7.370438 1.404369 6.319372 8.396831 2.450092 7.579375 8.474809 9.527989 7.674406 9.751872 2.788795 0.000000 7.623961 2.722863 8.757337 8.496320 6.572983 3.490391 3.844313 2.924729 6.202323 6.558863 4.865413 7.182656 6.653172 7.373766 2.432765 7.949109 3.723835 2.808519 7.850800 5.060492 4.212841 2.414067 1.395133 1.391744 7.862314 8.898639 0.000000 6.765021 10.894031 7.450380 7.079322 7.488281 10.572191 11.770278 11.490436 6.190387 4.847124 6.628331 5.060603 3.723896 2.432846 7.406406 2.808617 6.602094 8.159887 4.212987 7.447572 8.166828 9.150865 7.786586 9.450270 1.395183 2.414086 8.819020 0.000000 6.426804 11.571759 7.191581 6.459464 7.304680 11.361072 12.515080 12.036314 6.513012 5.039779 7.108479 4.865383 4.212801 2.808566 7.902890 2.432724 6.990890 8.825053 3.723886 8.105402 8.903216 9.866696 8.182854 10.080201 2.414005 1.395159 9.297437 1.391682 0.000000 2.623895 8.656634 2.634162 4.077523 2.222224 9.389007 8.972952 9.279592 1.087876 2.235313 2.119656 2.733564 3.442743 4.638750 4.260516 4.911593 2.995156 4.775068 4.121422 3.010764 4.258131 6.153887 5.358153 6.947143 5.877489 6.299042 6.609958 7.069218 7.248063 0.000000 3.819926 8.785032 3.626310 5.209808 3.785245 9.276610 9.040239 9.616998 1.101732 2.083232 2.115263 3.178410 2.680914 4.007762 4.532044 4.690470 3.371891 4.763501 4.345987 2.567016 3.950664 6.144018 5.788895 7.110464 5.006423 6.063332 6.960175 6.305917 6.752941 1.702239 0.000000 4.895646 8.343073 5.301736 5.984751 5.066490 8.403530 8.869921 9.192740 2.674673 2.151915 2.896605 3.397719 1.088282 2.160496 4.375993 3.419842 3.452458 4.774536 3.877038 3.460544 4.370783 5.992845 5.360119 6.734863 2.687164 4.589916 6.463226 4.077041 4.850927 3.744158 2.606208 0.000000 3.660511 6.563336 4.845971 4.642323 2.916296 7.167283 7.305775 6.952705 2.713532 2.737563 2.160004 3.145718 3.331598 4.157879 2.153157 4.445750 1.088108 3.415102 3.997425 3.402213 3.876876 4.582895 2.675265 4.841100 5.192569 5.642875 4.065284 6.241912 6.433941 3.102093 3.739458 3.664750 0.000000 2.856137 11.133487 3.839304 2.443744 4.013694 11.502930 11.969780 11.416995 4.676775 3.387095 5.657711 2.163178 3.876398 3.412377 6.805865 2.149045 5.552997 7.948282 1.087657 6.970191 8.003045 9.194891 7.164800 9.449243 4.579117 2.669132 8.527241 4.835983 4.059268 4.825914 5.265301 4.964647 4.707653 0.000000 5.693355 7.317468 5.620287 7.136314 5.129427 7.861244 7.276357 8.348702 2.718581 3.993812 2.161015 5.204569 4.263163 5.653361 3.895111 6.591147 3.404898 3.409427 6.387419 1.086777 2.145021 4.592559 5.299416 5.824839 6.363509 7.944697 6.117058 7.753763 8.450435 3.142071 2.346193 3.676911 4.308770 7.343198 0.000000 7.450697 5.274167 7.704418 8.832212 6.580486 5.827838 5.000085 6.474358 4.639105 5.753246 3.391255 6.950272 5.819122 7.094465 3.425607 8.123810 3.876721 2.170078 8.045314 2.142856 1.088076 2.702655 4.598809 4.092212 7.582267 9.399739 4.863698 8.934566 9.758464 5.078038 4.617396 5.101024 4.964767 9.004457 2.447111 0.000000 8.734486 2.870619 9.347836 9.964644 7.687100 3.538464 2.575439 4.172878 6.315648 7.187759 4.845132 8.241895 7.177508 8.254093 3.417027 9.212719 4.585879 2.156173 9.192835 4.070027 2.680104 1.088236 3.876985 2.157035 8.624763 10.362314 3.400460 9.842797 10.646273 6.758084 6.603588 6.548889 5.533643 10.084576 4.751333 2.473301 0.000000 5.854697 4.865883 7.183064 6.552641 4.941055 5.485125 5.931894 4.901997 5.081395 5.112331 4.092171 5.440462 5.368086 5.927560 2.170111 6.220510 2.702537 3.425689 5.985677 4.863584 4.598777 3.876727 1.088149 3.391442 6.625125 7.134682 2.143029 7.485763 7.715881 5.441438 6.029010 5.509819 2.467893 6.546005 5.937048 5.557503 4.964926 0.000000 6.595980 9.511197 7.131947 7.327685 7.036554 9.181888 10.215282 10.313938 5.059469 4.080696 5.255601 4.863737 2.702745 2.170095 6.132047 3.425741 5.445896 6.596139 4.598929 5.781716 6.426125 7.572399 6.760586 8.080431 1.088074 3.876679 7.712712 2.142926 3.391281 6.086194 4.995289 2.481027 5.430481 5.541038 6.013717 7.068156 8.125039 6.751215 0.000000 5.253597 12.032774 6.112033 4.875174 6.311533 12.084647 12.995681 12.337038 6.342440 4.842843 7.152525 4.092697 4.599019 3.425881 8.045209 2.170317 6.965572 9.155373 2.703180 8.362690 9.281465 10.291436 8.263728 10.449450 3.876620 1.088025 9.508631 3.391090 2.142559 6.796010 6.766445 5.550346 6.179153 2.462082 8.743252 10.242478 11.169262 7.620172 4.964350 0.000000 8.223001 2.889235 9.466084 8.957576 7.188534 3.555780 4.202927 2.578185 7.087300 7.316932 5.820571 7.813579 7.399359 7.983061 3.405669 8.452922 4.587293 3.894611 8.364616 6.114630 5.298814 3.407600 2.139466 2.165795 8.432361 9.290878 1.086339 9.270061 9.670902 7.470254 7.902073 7.288313 4.739370 8.955676 7.180503 5.937972 4.310316 2.439091 8.342817 9.833433 0.000000 7.836436 11.277551 8.491159 8.164928 8.524953 10.804977 12.155263 11.910317 7.085776 5.814086 7.426499 6.119877 4.600912 3.414890 8.087077 3.894679 7.399986 8.748832 5.299040 8.130579 8.758475 9.647307 8.433366 9.929450 2.153810 3.398493 9.361596 1.086062 2.151340 8.012244 7.131595 4.770119 7.114150 5.905507 8.413889 9.454964 10.283221 8.183421 2.461213 4.284481 9.785612 0.000000 7.312114 12.421660 8.084185 7.191995 8.236565 12.147428 13.414964 12.834620 7.583368 6.098893 8.179190 5.831285 5.298922 3.894695 8.884672 3.414837 8.010763 9.831660 4.600946 9.182917 9.954679 10.831131 9.077030 10.977415 3.398453 2.153840 10.152612 2.151312 1.086130 8.291998 7.826585 5.920937 7.412664 4.751191 9.533964 10.808418 11.621558 8.555705 4.284781 2.460724 10.453732 2.478008 0.000000 2.241370 11.831019 0.986071 2.722590 3.384343 12.491671 12.273339 12.318361 3.878792 3.632312 5.301546 2.917722 4.722209 5.187533 7.308189 4.707074 5.922542 8.048421 3.596062 6.267724 7.581248 9.433846 8.160843 10.093693 6.482590 5.714525 9.523928 7.235874 6.905216 3.378792 4.023022 5.486146 5.531080 3.681629 6.184936 8.377230 10.097564 7.902517 7.081617 5.786011 10.227252 8.262296 7.742148 0.000000 10.763301 2.242224 11.656786 11.807348 9.849361 0.986196 2.719681 3.385227 8.554323 8.982594 7.120060 9.970695 8.610838 9.307096 5.195699 10.286356 6.489252 4.521244 10.580747 6.652066 5.403305 3.349028 4.912271 2.923214 9.293531 11.143375 3.871673 10.238229 11.121440 9.201045 8.919872 7.981624 7.166705 11.444471 7.417375 5.349181 3.219773 5.767230 8.718715 11.971638 4.152924 10.424035 11.927055 12.327815 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2450145 0.0656172 0.0582352</array>
                  </module>
               </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-27.9138 10.4742 17.4396 -8.9699 12.0424 -6.4625</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-744.0423 155.6419 68.7268 -54.2563 57.4835 142.4175 -21.0746 29.9629 63.1049 74.9721</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-21262.7648 -4010.4434 -1566.0943 -425.8079 775.7676 -684.5948 -29.3114 55.4027 -108.9582 -3403.4794 -3435.7117 -973.7959 -38.5491 -20.0322 -198.9780</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-3.071854"
                                 y3="-2.298582"
                                 z3="-1.494952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="6.563846"
                                 y3="0.570868"
                                 z3="-0.399691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.764685"
                                 y3="-3.453951"
                                 z3="-0.212595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.097771"
                                 y3="-2.196102"
                                 z3="-2.739908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.542728"
                                 y3="-2.752839"
                                 z3="-1.784653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.199986"
                                 y3="2.280893"
                                 z3="-1.038829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="7.207961"
                                 y3="0.697665"
                                 z3="1.079443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="7.339497"
                                 y3="-0.242633"
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                           </atom>
                           <atom elementType="C"
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                                 y3="-1.591061"
                                 z3="1.272749">
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                           </atom>
                           <atom elementType="C"
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                                 x3="-2.379662"
                                 y3="-0.550521"
                                 z3="0.712315">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.187771"
                                 y3="-0.731421"
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                                 x3="-2.539608"
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                                 x3="-4.242021"
                                 y3="1.448674"
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                           </atom>
                           <atom elementType="C"
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                                 y3="-1.262909"
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                           <atom elementType="C"
                                 id="a18"
                                 x3="2.779614"
                                 y3="-0.272959"
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.094064"
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.719898"
                                 y3="-0.604275"
                                 z3="2.328858">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.046457"
                                 y3="-0.176502"
                                 z3="2.264055">
                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
                                 id="a22"
                                 x3="4.140677"
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                           <atom elementType="C"
                                 id="a23"
                                 x3="2.855878"
                                 y3="-0.946455"
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                           <atom elementType="C"
                                 id="a24"
                                 x3="4.78019"
                                 y3="0.023002"
                                 z3="-0.286884">
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                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.586228"
                                 y3="2.949221"
                                 z3="1.583581">
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                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.153478"
                                 y3="2.454248"
                                 z3="-0.741614">
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                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.18116"
                                 y3="-0.521858"
                                 z3="-1.455115">
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                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.480068"
                                 y3="3.91297"
                                 z3="1.112292">
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                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.269796"
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                           <atom elementType="H"
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                                 y3="-2.55795"
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                                 y3="-1.758176"
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                           <atom elementType="H"
                                 id="a32"
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                                 id="a35"
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                                 id="a36"
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                                 id="a39"
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                                 id="a41"
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                           </atom>
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                                 id="a42"
                                 x3="-4.582335"
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                                 z3="1.636244">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.965043"
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                                 z3="-0.411691">
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                           </atom>
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                                 id="a44"
                                 x3="-3.767083"
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                                 z3="-0.608988">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.078802"
                                 y3="2.713478"
                                 z3="-1.248139">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a44" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 16 O 6 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">412.3510999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H16O6S2/c22-28(23,24)20-8-7-17-9-14(5-6-18(17)12-20)10-19-11-15-3-1-2-4-16(15)13-21(19)29(25,26)27/h1-9,11-13,22,25H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,25,26,20,21,23,27,17,9,13,22,19,11,14,16,15,18,10,24,12,6,7,8,3,4,5,2,1/E:(23,24)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,26.1,27.1/rA:45SSOO1O1OO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;;s9;s9;s1s10;s10;s13;;s14;s11s15;s15;s12s16;s11;s18s20;s18;s15;s2s22;s14;s16;s23s24;s25;s26s28;s9;s9;s13;s17;s19;s20;s21;s22;s23;s25;s26;s27;s28;s29;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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9.433475 10.691995 2.457551 1.395527 10.430897 1.432965 0.000000 2.742350 8.759935 2.592633 4.354078 2.553832 9.300154 9.335237 9.462366 1.101506 2.178293 2.166802 2.746999 3.445626 4.662959 4.143549 4.945946 2.754233 4.890468 4.132672 3.370343 4.556109 6.296469 5.136661 6.902738 5.933819 6.361800 6.460596 7.118053 7.303508 0.000000 4.115313 8.978027 3.711205 5.644474 4.239095 9.462682 9.291208 9.928245 1.105765 2.144924 2.162230 3.339564 2.770218 4.138890 4.613675 4.874231 3.423247 4.861900 4.531008 2.648946 4.034588 6.272402 5.894587 7.181736 5.139666 6.275240 7.075307 6.448455 6.937494 1.768981 0.000000 5.048010 8.919782 5.312169 6.253610 5.452267 8.898118 9.230055 10.103627 2.716171 2.152844 3.049699 3.393636 1.096744 2.179193 5.019372 3.471554 4.142816 5.014300 3.925348 3.050982 4.128527 6.268988 6.284456 7.241870 2.726217 4.667590 7.300352 4.116084 4.917571 3.773353 2.654771 0.000000 3.444307 6.711526 4.451815 4.762270 2.272996 7.144643 7.605187 7.250309 2.745942 3.306991 2.161852 3.616212 4.321882 5.343264 2.189715 5.534627 1.096767 3.479543 4.756505 3.441984 3.938420 4.673471 2.733783 4.868842 6.529800 6.830915 4.123615 7.621845 7.755432 2.600287 3.770637 4.642654 0.000000 2.806273 11.354345 3.906460 2.416068 4.157530 11.153295 12.266484 12.026481 4.789093 3.483448 5.733769 2.161540 3.923915 3.475414 7.064829 2.199317 5.873576 8.003991 1.095790 6.853191 7.887281 9.253384 7.609081 9.590130 4.673829 2.758287 8.885373 4.933359 4.146117 4.808278 5.440647 5.020652 5.308922 0.000000 6.033004 7.456602 6.014543 7.562469 5.784849 7.932028 7.473685 8.654143 2.758569 3.618977 2.189858 5.026028 3.539850 4.869034 3.937560 6.008407 3.434078 3.447421 6.053473 1.096958 2.160955 4.660581 5.373742 5.852313 5.401877 7.314002 6.201979 6.795130 7.644154 3.649417 2.397676 2.745586 4.339137 7.079256 0.000000 7.714943 5.375428 8.042813 9.203613 7.068721 5.927711 5.125722 6.743418 4.736064 5.549514 3.461581 6.839418 5.408204 6.560147 3.475148 7.700414 3.937607 2.186538 7.803771 2.167778 1.095895 2.732923 4.674184 4.107645 6.886247 8.907491 4.947149 8.188164 9.117982 5.488651 4.725397 4.621277 5.034204 8.790789 2.495738 0.000000 8.889803 2.906000 9.560620 10.253652 7.906661 3.649040 2.644662 4.376016 6.468269 7.218768 4.961742 8.276283 7.220363 8.235357 3.490681 9.189573 4.686992 2.206774 9.191067 4.153787 2.765756 1.095512 3.950257 2.164025 8.589187 10.315853 3.471649 9.759688 10.569295 7.027437 6.769627 6.633719 5.643617 10.054066 4.860469 2.540376 0.000000 5.555744 4.986383 6.773536 6.525527 4.159718 5.438449 6.231300 5.154264 5.147570 5.639421 4.121420 5.858781 6.414456 7.274739 2.187371 7.439318 2.725394 3.479984 6.762516 4.910305 4.667402 3.950537 1.095366 3.410327 8.282946 8.561418 2.160714 9.269097 9.397395 5.052751 6.099303 6.618578 2.498662 7.176398 5.988711 5.625444 5.045607 0.000000 6.738167 10.296930 7.167502 7.548169 7.416440 9.870383 10.572589 11.590713 5.133996 4.138105 5.418090 4.863471 2.737812 2.188073 6.976036 3.472470 6.302589 6.851722 4.655522 5.270118 6.029653 7.874347 8.095932 8.811144 1.096026 3.943442 8.956324 2.167685 3.453931 6.127210 5.077664 2.498802 6.740599 5.626869 4.916148 6.282627 8.095685 8.434446 0.000000 5.290674 12.494512 6.215464 4.879761 6.548365 11.968975 13.335400 13.330643 6.497650 4.980343 7.301541 4.114674 4.669637 3.480928 8.595168 2.188164 7.581665 9.294653 2.734109 8.114422 9.055527 10.436721 9.191587 10.853349 3.943239 1.095826 10.318772 3.452099 2.169253 6.838183 6.974265 5.622007 7.243441 2.534819 8.193118 9.792743 11.101242 8.907871 5.039261 0.000000 8.057226 2.930608 9.240727 9.002579 6.679968 3.501093 4.437749 2.733218 7.229111 7.778401 5.918606 8.175918 8.301812 9.130378 3.470471 9.468565 4.680428 3.963184 9.002440 6.202864 5.395211 3.460556 2.183000 2.188010 9.900410 10.503279 1.093632 10.863443 11.146405 7.297316 8.048362 8.287368 4.849264 9.472047 7.282283 6.018223 4.349210 2.523147 9.879929 10.922148 0.000000 7.966388 12.118507 8.565159 8.324920 8.890306 11.406748 12.518905 13.360622 7.209002 5.922753 7.612937 6.138710 4.665970 3.451484 8.976558 3.935112 8.303667 8.999940 5.362784 7.651963 8.354301 9.936867 9.906112 10.716395 2.163654 3.436932 10.743326 1.095171 2.188906 8.075355 7.274845 4.822459 8.550260 6.011290 7.387371 8.636369 10.196862 10.106279 2.499173 4.347326 11.550742 0.000000 7.406694 13.110675 8.190622 7.270020 8.548635 12.369846 13.773335 14.149278 7.741534 6.241354 8.363838 5.864045 5.379250 3.948425 9.654607 3.448616 8.824325 10.035714 4.661457 8.807603 9.622467 11.053694 10.375386 11.615691 3.441173 2.164074 11.339553 2.190474 1.094926 8.358996 8.022876 5.993726 8.757041 4.858972 8.719161 10.136575 11.523162 10.310847 4.348153 2.504136 12.012932 2.509213 0.000000 2.361171 11.455235 1.001697 3.064781 2.992943 11.992214 12.207495 11.888499 4.107256 4.276545 5.312001 3.691466 5.564222 6.262426 6.890964 5.851187 5.526760 7.898566 4.596307 6.555443 7.724609 9.246138 7.495064 9.617285 7.646427 6.968714 8.872911 8.493703 8.196668 3.186968 4.463813 6.258362 4.850121 4.611531 6.732324 8.669896 10.073022 7.009516 8.164005 7.000602 9.483829 9.546757 9.079220 0.000000 11.323315 2.361317 12.517617 12.298176 10.222487 1.001627 3.081854 2.984405 9.840755 10.196058 8.372573 10.858153 10.170632 10.788307 6.193732 11.432387 7.561880 5.711871 11.456376 8.014864 6.783213 4.462298 5.589353 3.666918 11.037077 12.245506 4.348168 11.858241 12.442307 10.297197 10.453470 9.853277 8.122536 12.090619 8.874771 6.789428 4.435710 6.324397 10.737447 12.846718 4.211793 12.204466 13.183267 12.971983 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2329315 0.0614028 0.0547384</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= 319 319 319 320 320 MxSgAt= 45 MxSgA2= 45.</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 23005 NPrTT= 117058 LenC2= 17446 LenP2D= 52317.</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= 338 RedAO= T EigKep= 3.21D-04 NBF= 338</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338</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= 308 311 311 311 311 MxSgAt= 45 MxSgA2= 45.</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">-2054.03462008759</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2053.92119292832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.113427159269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2054.75313169546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.831938767134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2054.94881259751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.195680902056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.07408286252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125270265009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.08496524273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010882380203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.08760743877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002642196049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.08789497100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000287532228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.08794365368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048682675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.08794564113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001987456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.08776689870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000178742431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.08776650143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000397270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.08776736886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000867429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.08776761910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000250235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.08776765331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.08776765588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.08776765588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.08776765593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.08776765593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-2055.08776766</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.051198783914e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.078038015768e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.698330472329e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1661003030.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      366104 IEndB=      366104 NGot=  2818572288 MDV=  1177048199</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1177048199 LenY=  1176933514</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  57291 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.88065408e+00 2.14515983e+00 2.49364172e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">16 16 8 8 8 8 8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016151055 0.066120437 0.048102572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.078416946 0.006058397 0.015548436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022180172 -0.048464147 0.070295236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.107625164 -0.008536296 -0.130854777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.153218246 -0.059146713 -0.018710997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000838978 0.088292254 0.006508877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.088558250 -0.079891503 0.121781281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043773848 -0.006931100 -0.155683215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009565945 0.003039784 0.028751930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035599471 -0.017722847 0.024485197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012598251 0.003858931 -0.023752440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033319598 0.050907003 -0.004127488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000243500 -0.003976289 0.000486031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008321510 0.004576376 0.010153655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010391338 -0.000719058 -0.007761837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003437229 -0.005853116 -0.007190409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010553144 -0.004424831 0.001629574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009129730 0.000053373 0.005443706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004936891 -0.015991378 -0.008632165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025407528 0.001014114 0.017520151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009401128 -0.007908963 0.019117745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019984792 0.007288690 0.000345398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014700285 0.007172863 -0.014905973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043377324 -0.010643931 0.027041637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002058579 0.022278685 0.005981202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014317124 0.016734339 -0.008991645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019669561 0.003262176 -0.024165576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017171118 0.005509044 0.019632118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016370812 -0.009119478 -0.019749888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003137268 -0.005526258 -0.010396567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002051021 0.000351112 0.007465540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003899032 -0.000289868 0.002759159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003434649 -0.000156250 -0.002903831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002700047 -0.003574683 -0.004429501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003776693 -0.001982518 0.004745100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005327138 0.000284974 0.002919739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004665985 -0.002127229 0.003745332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003932736 -0.000466374 -0.002813747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004261091 -0.000696132 0.004007040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002470616 -0.003711609 -0.004070373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005578363 0.001013643 -0.003926699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000256624 0.005801809 0.002175967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003930749 0.003611996 -0.002838669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006141984 -0.000758234 -0.000085960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000908494 0.001388807 0.005349134</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.155683215</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.034250507</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">-2055.25530501490</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.25533332129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028306388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.25532912523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004196059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.25533381704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004691809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.25533392222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000105181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.25533397869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.25533398832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.25533398889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.25533398895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.25533398894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-2055.25533399</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.047169953456e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.055980106610e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.591628102287e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1661003030.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      366104 IEndB=      366104 NGot=  2818572288 MDV=  1177048199</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1177048199 LenY=  1176933514</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  57291 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </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="338">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338</array>
                     <array dataType="xsd:string" dictRef="x:label" size="338">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="338">-88.334628 -88.319375 -18.817855 -18.801265 -18.798422 -18.797719 -18.783724 -18.783599 -9.985728 -9.972033 -9.965237 -9.953269 -9.953002 -9.951993 -9.945486 -9.945012 -9.942264 -9.941200 -9.940825 -9.940106 -9.937277 -9.936876 -9.935822 -9.935596 -9.933566 -9.930905 -9.930823 -9.929948 -9.919865 -7.924960 -7.909915 -5.944550 -5.943748 -5.941998 -5.929516 -5.928599 -5.927013 -1.017821 -1.002372 -0.933527 -0.916659 -0.913502 -0.899359 -0.838009 -0.826581 -0.795804 -0.783949 -0.749401 -0.732811 -0.731185 -0.719312 -0.700096 -0.684080 -0.664357 -0.658591 -0.631337 -0.596321 -0.588484 -0.577766 -0.572979 -0.564266 -0.553210 -0.509376 -0.497191 -0.492172 -0.489174 -0.482574 -0.480352 -0.474338 -0.463322 -0.445831 -0.436755 -0.434264 -0.430716 -0.423913 -0.417940 -0.415651 -0.405350 -0.404551 -0.402216 -0.395274 -0.392695 -0.385714 -0.380401 -0.376500 -0.372265 -0.367074 -0.364125 -0.348839 -0.340655 -0.336522 -0.325450 -0.322014 -0.317619 -0.316560 -0.299141 -0.291709 -0.287444 -0.285758 -0.282306 -0.278405 -0.274057 -0.270924 -0.263658 -0.261133 -0.257547 -0.256171 -0.247831 -0.245382 -0.228614 -0.219473 -0.135346 -0.120591 -0.109561 -0.099475 -0.090663 -0.077438 -0.059253 -0.045574 -0.043517 -0.032912 -0.018066 -0.007342 -0.003207 0.013037 0.018865 0.030493 0.036381 0.050017 0.073656 0.082864 0.089997 0.091982 0.098124 0.100316 0.103981 0.105710 0.108162 0.112643 0.116468 0.126751 0.139905 0.145191 0.147285 0.157568 0.163147 0.166892 0.180718 0.185844 0.192429 0.202754 0.205133 0.208053 0.209923 0.218035 0.224755 0.231786 0.240895 0.243161 0.253247 0.253944 0.262378 0.271739 0.272227 0.282244 0.284667 0.293022 0.298372 0.300390 0.308555 0.311737 0.319601 0.320825 0.328542 0.332239 0.333826 0.339335 0.343371 0.344378 0.345654 0.351059 0.353955 0.356650 0.359600 0.366240 0.367403 0.371839 0.376325 0.377301 0.380714 0.387981 0.390713 0.396183 0.397862 0.403151 0.407600 0.413214 0.414493 0.417879 0.429327 0.432732 0.442540 0.449471 0.458972 0.465087 0.479816 0.484097 0.487563 0.494007 0.502308 0.508200 0.516500 0.528406 0.534727 0.536148 0.540500 0.548953 0.555331 0.557826 0.571590 0.581151 0.587052 0.596735 0.599607 0.602139 0.607333 0.611829 0.615578 0.620236 0.629577 0.634191 0.649156 0.652236 0.657664 0.670214 0.697658 0.707418 0.712620 0.725266 0.735049 0.737978 0.752521 0.759010 0.765056 0.769172 0.777999 0.780341 0.793018 0.801021 0.808262 0.814825 0.815065 0.831839 0.836250 0.843061 0.858939 0.863758 0.876941 0.890781 0.896682 0.903586 0.932110 0.937977 0.953704 0.959107 0.960771 0.971306 0.976366 0.998941 1.009892 1.020425 1.028508 1.050458 1.060632 1.069531 1.084061 1.109803 1.119568 1.134118 1.153634 1.158434 1.173122 1.184272 1.201907 1.208344 1.216514 1.266143 1.281907 1.290198 1.317915 1.333243 1.360845 1.376837 1.396161 1.408489 1.410375 1.431880 1.447704 1.502100 1.593017 1.614357 5.009421 5.009781 5.048503 5.051016 5.083998 5.094616 7.320382 7.348139 22.224778 22.298401 22.440913 22.455357 22.530408 22.541669 22.545849 22.559905 22.571067 22.598968 22.648538 22.652150 22.667235 22.677893 22.697914 22.718022 22.736358 22.742201 22.750514 22.767828 22.792688 41.342670 41.354302 41.408790 41.410666 41.444366 41.450096 191.554327 191.586117</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="338">121.098312 121.098339 29.119180 29.119384 29.117929 29.118456 29.118375 29.118446 15.952136 15.952678 15.955028 15.952907 15.952866 15.953267 15.953378 15.953083 15.953352 15.952692 15.955300 15.954330 15.955640 15.954091 15.955839 15.954441 15.954161 15.953882 15.955193 15.954516 15.952267 18.408298 18.407926 17.470954 17.476587 17.477450 17.470575 17.476545 17.477066 2.580156 2.582115 2.776075 2.775925 2.868376 2.869329 1.510294 1.508885 1.536739 1.585528 1.629320 1.621883 1.701147 1.829957 1.777872 1.684449 1.957877 2.330485 2.033687 1.636021 1.635016 1.764487 1.413281 1.353336 1.781385 1.608835 1.536051 1.431506 2.165100 1.459690 1.372045 2.102996 1.601383 1.554339 1.550909 1.743630 1.736788 1.336220 1.938379 1.778804 1.438631 1.419190 1.505436 1.322997 1.527931 1.919678 1.147702 1.466287 1.210870 1.917164 1.479200 1.422763 1.538168 1.464692 1.401372 1.304321 1.163137 1.435095 2.168716 1.700357 1.721417 1.945965 1.440138 2.175863 2.228843 2.205738 2.139907 2.356183 2.308784 1.494642 1.404245 2.425975 1.248659 1.269739 3.296281 3.185922 1.719970 1.827783 1.957136 1.923187 2.424307 2.148611 1.640715 1.667091 2.831018 2.760014 2.758811 2.991194 2.017777 1.895329 1.539404 1.487185 1.228839 1.227391 1.344932 1.370877 1.357127 1.341880 1.531182 1.226538 1.316616 1.248747 1.328765 1.344725 1.364249 1.578936 1.328015 1.445619 1.376085 1.415552 1.466889 1.429899 1.275250 1.173599 1.150677 1.149013 1.103634 1.219997 1.388013 1.403662 1.358081 1.482949 1.423501 1.406166 1.644264 1.493556 1.510080 1.482987 1.477028 1.765614 1.900678 1.703144 1.827597 1.713793 1.762533 1.611922 1.938680 1.907939 1.751578 1.495251 1.952203 1.739062 1.766380 1.786122 1.941916 1.987706 1.650362 2.123940 1.521444 1.954970 1.721260 2.140406 1.986709 1.843775 1.921600 2.002514 1.906983 2.173207 2.173443 2.001554 2.043293 2.172511 2.191833 2.221588 1.897005 2.122119 2.185564 1.907979 1.887963 2.135036 2.000960 2.396965 2.024121 2.426961 2.312219 2.242470 2.492973 2.356221 2.476872 2.488994 1.940803 2.271870 2.289429 2.286622 2.508663 2.380436 2.361334 2.512680 2.488559 2.506753 2.659762 2.593811 3.079816 2.492787 3.081002 2.848900 2.794065 2.638547 2.379810 2.498699 2.436203 2.709397 2.441949 2.400540 2.359029 2.495014 2.402519 2.500227 2.496520 2.660833 2.511304 2.252137 2.471520 2.654725 2.630958 2.696286 2.804071 2.616765 2.637986 2.710800 2.730857 2.597610 2.808422 2.903159 2.920814 2.875988 2.951984 2.895260 2.920363 2.966421 2.977568 3.018586 2.981803 3.008434 3.134093 3.058539 2.996629 3.009968 2.979623 2.903680 2.826739 2.922802 2.937852 2.794330 3.068189 2.926777 3.056593 2.936673 2.921446 2.823939 3.666884 4.368699 3.359444 3.164697 3.008585 3.611418 4.376495 3.415312 2.986098 3.254520 2.971413 3.813395 4.794940 4.754600 13.807122 13.806029 13.879293 13.879762 13.877395 13.875579 29.718066 29.730564 57.411928 57.407192 57.408028 57.406523 57.415435 57.398264 57.408643 57.406663 57.408875 57.407381 57.402467 57.398763 57.399369 57.398338 57.403049 57.400293 57.389824 57.396398 57.390850 57.379608 57.387762 105.860189 105.861239 105.853363 105.855501 105.851317 105.852884 495.337700 495.389221</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.047169953456D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT22353.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Aug  9 10:05:29 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">S S O O O O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">1.163900 1.173114 -0.575997 -0.539022 -0.511414 -0.583829 -0.543105 -0.523053 -0.758245 0.698144 0.589063 -0.599336 -0.586874 0.420475 0.424521 0.427758 -0.544449 0.417231 -0.454010 -0.516252 -0.434194 -0.399825 -0.422968 -0.247448 -0.438585 -0.419157 -0.236595 -0.236486 -0.243695 0.311253 0.225218 0.268778 0.263518 0.298993 0.251004 0.249880 0.286631 0.259452 0.254326 0.257094 0.285302 0.244154 0.245026 0.402786 0.396918</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="106">-18.79772 -18.78372 -18.78360 -9.98573 -9.97203 -9.96524 -9.95327 -9.95300 -9.95199 -9.94549 -9.94501 -9.94226 -9.94120 -9.94082 -9.94011 -9.93728 -9.93688 -9.93582 -9.93560 -9.93357 -9.93091 -9.93082 -9.92995 -9.91987 -7.92496 -7.90992 -5.94455 -5.94375 -5.94200 -5.92952 -5.92860 -5.92701 -1.01782 -1.00237 -0.93353 -0.91666 -0.91350 -0.89936 -0.83801 -0.82658 -0.79580 -0.78395 -0.74940 -0.73281 -0.73118 -0.71931 -0.70010 -0.68408 -0.66436 -0.65859 -0.63134 -0.59632 -0.58848 -0.57777 -0.57298 -0.56427 -0.55321 -0.50938 -0.49719 -0.49217 -0.48917 -0.48257 -0.48035 -0.47434 -0.46332 -0.44583 -0.43675 -0.43426 -0.43072 -0.42391 -0.41794 -0.41565 -0.40535 -0.40455 -0.40222 -0.39527 -0.39270 -0.38571 -0.38040 -0.37650 -0.37227 -0.36707 -0.36412 -0.34884 -0.34066 -0.33652 -0.32545 -0.32201 -0.31762 -0.31656 -0.29914 -0.29171 -0.28744 -0.28576 -0.28231 -0.27841 -0.27406 -0.27092 -0.26366 -0.26113 -0.25755 -0.25617 -0.24783 -0.24538 -0.22861 -0.21947</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="227">-0.13535 -0.12059 -0.10956 -0.09947 -0.09066 -0.07744 -0.05925 -0.04557 -0.04352 -0.03291 -0.01807 -0.00734 -0.00321 0.01304 0.01886 0.03049 0.03638 0.05002 0.07366 0.08286 0.09000 0.09198 0.09812 0.10032 0.10398 0.10571 0.10816 0.11264 0.11647 0.12675 0.13991 0.14519 0.14728 0.15757 0.16315 0.16689 0.18072 0.18584 0.19243 0.20275 0.20513 0.20805 0.20992 0.21803 0.22476 0.23179 0.24089 0.24316 0.25325 0.25394 0.26238 0.27174 0.27223 0.28224 0.28467 0.29302 0.29837 0.30039 0.30856 0.31174 0.31960 0.32082 0.32854 0.33224 0.33383 0.33934 0.34337 0.34438 0.34565 0.35106 0.35395 0.35665 0.35960 0.36624 0.36740 0.37184 0.37632 0.37730 0.38071 0.38798 0.39071 0.39618 0.39786 0.40315 0.40760 0.41321 0.41449 0.41788 0.42933 0.43273 0.44254 0.44947 0.45897 0.46509 0.47982 0.48410 0.48756 0.49401 0.50231 0.50820 0.51650 0.52841 0.53473 0.53615 0.54050 0.54895 0.55533 0.55783 0.57159 0.58115 0.58705 0.59674 0.59961 0.60214 0.60733 0.61183 0.61558 0.62024 0.62958 0.63419 0.64916 0.65224 0.65766 0.67021 0.69766 0.70742 0.71262 0.72527 0.73505 0.73798 0.75252 0.75901 0.76506 0.76917 0.77800 0.78034 0.79302 0.80102 0.80826 0.81482 0.81507 0.83184 0.83625 0.84306 0.85894 0.86376 0.87694 0.89078 0.89668 0.90359 0.93211 0.93798 0.95370 0.95911 0.96077 0.97131 0.97637 0.99894 1.00989 1.02042 1.02851 1.05046 1.06063 1.06953 1.08406 1.10980 1.11957 1.13412 1.15363 1.15843 1.17312 1.18427 1.20191 1.20834 1.21651 1.26614 1.28191 1.29020 1.31792 1.33324 1.36084 1.37684 1.39616 1.40849 1.41037 1.43188 1.44770 1.50210 1.59302 1.61436 5.00942 5.00978 5.04850 5.05102 5.08400 5.09462 7.32038 7.34814 22.22478 22.29840 22.44091 22.45536 22.53041 22.54167 22.54585 22.55991 22.57107 22.59897 22.64854 22.65215 22.66723 22.67789 22.69791 22.71802 22.73636 22.74220 22.75051 22.76783 22.79269 41.34267 41.35430 41.40879 41.41067 41.44437 41.45010 191.55433 191.58612</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="338">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.646E-9</scalar>
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H16O6S2)]</scalar>
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                         size="3"
                         units="nonsi:debye">-2.7532543 1.2444999 1.3006676</array>
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                        x3="-2.53960777"
                        y3="0.68321862"
                        z3="1.36069462"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.44342034"
                        y3="1.6943975"
                        z3="0.9040445"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.12366506"
                        y3="-0.83050184"
                        z3="-0.13048558"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.24202069"
                        y3="1.44867423"
                        z3="-0.27926032"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.76375727"
                        y3="-1.26290875"
                        z3="-0.02723944"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.77961411"
                        y3="-0.27295887"
                        z3="1.03739253"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.09406431"
                        y3="0.19791984"
                        z3="-0.95218974"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.71989785"
                        y3="-0.6042751"
                        z3="2.32885786"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.04645682"
                        y3="-0.1765018"
                        z3="2.26405458"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.14067682"
                        y3="0.16183638"
                        z3="0.93558589"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.85587847"
                        y3="-0.94645503"
                        z3="-1.36074889"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.78018965"
                        y3="0.02300227"
                        z3="-0.28688407"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.58622807"
                        y3="2.9492215"
                        z3="1.58358149"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.15347781"
                        y3="2.45424825"
                        z3="-0.74161403"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.18115963"
                        y3="-0.52185802"
                        z3="-1.45511489"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.48006826"
                        y3="3.91297045"
                        z3="1.11229208"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.2697955"
                        y3="3.66496558"
                        z3="-0.05741383"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.53541802"
                        y3="-2.55794975"
                        z3="0.76172175"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.66450981"
                        y3="-1.7581763"
                        z3="2.33429608"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.94439575"
                        y3="0.88076641"
                        z3="2.26044186"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.26774049"
                        y3="-1.69854795"
                        z3="-0.90307292"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.68168886"
                        y3="-0.02743803"
                        z3="-1.84922168"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.17299787"
                        y3="-0.54057871"
                        z3="3.27762587"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.54323494"
                        y3="0.2307152"
                        z3="3.15195806"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.6665351"
                        y3="0.57886864"
                        z3="1.80144084"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.35632349"
                        y3="-1.37556099"
                        z3="-2.23604329"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.98241221"
                        y3="3.14338597"
                        z3="2.47743803"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.75399572"
                        y3="2.2596059"
                        z3="-1.63734143"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.75729326"
                        y3="-0.61343025"
                        z3="-2.38016341"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.58233453"
                        y3="4.86922094"
                        z3="1.63624366"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.96504312"
                        y3="4.43306806"
                        z3="-0.41169096"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.76708324"
                        y3="-4.37387735"
                        z3="-0.60898765"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.07880162"
                        y3="2.71347784"
                        z3="-1.24813913"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a44" order="S"/>
                  <bond atomRefs2="a6 a45" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">412.3510999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H16O6S2/c22-28(23,24)20-8-7-17-9-14(5-6-18(17)12-20)10-19-11-15-3-1-2-4-16(15)13-21(19)29(25,26)27/h1-9,11-13,22,25H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,25,26,20,21,23,27,17,9,13,22,19,11,14,16,15,18,10,24,12,6,7,8,3,4,5,2,1/E:(23,24)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,26.1,27.1/rA:45SSOO1O1OO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;;s9;s9;s1s10;s10;s13;;s14;s11s15;s15;s12s16;s11;s18s20;s18;s15;s2s22;s14;s16;s23s24;s25;s26s28;s9;s9;s13;s17;s19;s20;s21;s22;s23;s25;s26;s27;s28;s29;s3;s6;/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-KIMIK2111</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000111945</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Aug-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">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H16O6S2)]</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="-3.07185"
                        y3="-2.29858"
                        z3="-1.49495"/>
                  <atom elementType="S"
                        id="a2"
                        x3="6.56385"
                        y3="0.57087"
                        z3="-0.39969"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.76469"
                        y3="-3.45395"
                        z3="-0.2126"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.09777"
                        y3="-2.1961"
                        z3="-2.73991"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.54273"
                        y3="-2.75284"
                        z3="-1.78465"/>
                  <atom elementType="O"
                        id="a6"
                        x3="6.19999"
                        y3="2.28089"
                        z3="-1.03883"/>
                  <atom elementType="O"
                        id="a7"
                        x3="7.20796"
                        y3="0.69767"
                        z3="1.07944"/>
                  <atom elementType="O"
                        id="a8"
                        x3="7.3395"
                        y3="-0.24263"
                        z3="-1.56456"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.40392"
                        y3="-1.59106"
                        z3="1.27275"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.37966"
                        y3="-0.55052"
                        z3="0.71232"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.05744"
                        y3="-1.14896"
                        z3="1.17715"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.18777"
                        y3="-0.73142"
                        z3="-0.45463"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.53961"
                        y3="0.68322"
                        z3="1.3607"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.44342"
                        y3="1.6944"
                        z3="0.90404"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.12366"
                        y3="-0.8305"
                        z3="-0.13049"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.24202"
                        y3="1.44867"
                        z3="-0.27926"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.76376"
                        y3="-1.26291"
                        z3="-0.02724"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.77961"
                        y3="-0.27296"
                        z3="1.03739"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.09406"
                        y3="0.19792"
                        z3="-0.95219"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.7199"
                        y3="-0.60428"
                        z3="2.32886"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.04646"
                        y3="-0.1765"
                        z3="2.26405"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.14068"
                        y3="0.16184"
                        z3="0.93559"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.85588"
                        y3="-0.94646"
                        z3="-1.36075"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.78019"
                        y3="0.0230"
                        z3="-0.28688"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.58623"
                        y3="2.94922"
                        z3="1.58358"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.15348"
                        y3="2.45425"
                        z3="-0.74161"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.18116"
                        y3="-0.52186"
                        z3="-1.45512"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.48007"
                        y3="3.91297"
                        z3="1.11229"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.2698"
                        y3="3.66497"
                        z3="-0.05741"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.53542"
                        y3="-2.55795"
                        z3="0.76172"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.66451"
                        y3="-1.75818"
                        z3="2.3343"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.9444"
                        y3="0.88077"
                        z3="2.26044"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.26774"
                        y3="-1.69855"
                        z3="-0.90307"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.68169"
                        y3="-0.02744"
                        z3="-1.84922"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.1730"
                        y3="-0.54058"
                        z3="3.27763"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.54324"
                        y3="0.23072"
                        z3="3.15196"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.66654"
                        y3="0.57887"
                        z3="1.80144"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.35632"
                        y3="-1.37556"
                        z3="-2.23604"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.98241"
                        y3="3.14339"
                        z3="2.47744"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.7540"
                        y3="2.25961"
                        z3="-1.63734"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.75729"
                        y3="-0.61343"
                        z3="-2.38016"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.58234"
                        y3="4.86922"
                        z3="1.63624"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.96504"
                        y3="4.43307"
                        z3="-0.41169"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.76708"
                        y3="-4.37388"
                        z3="-0.60899"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.0788"
                        y3="2.71348"
                        z3="-1.24814"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a44" order="S"/>
                  <bond atomRefs2="a6 a45" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
               </bondArray>
               <formula concise="C 21 H 16 O 6 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">412.3510999999997</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/C21H16O6S2/c22-28(23,24)20-8-7-17-9-14(5-6-18(17)12-20)10-19-11-15-3-1-2-4-16(15)13-21(19)29(25,26)27/h1-9,11-13,22,25H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,25,26,20,21,23,27,17,9,13,22,19,11,14,16,15,18,10,24,12,6,7,8,3,4,5,2,1/E:(23,24)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,26.1,27.1/rA:45SSOO1O1OO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;;s9;s9;s1s10;s10;s13;;s14;s11s15;s15;s12s16;s11;s18s20;s18;s15;s2s22;s14;s16;s23s24;s25;s26s28;s9;s9;s13;s17;s19;s20;s21;s22;s23;s25;s26;s27;s28;s29;s3;s6;/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-21984.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=000111945-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000111945</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">32 32 16 16 16 16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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 0 0 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="45">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">0.000125 0.000038 0.101125 0.021307</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">-5.228740e-06</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">2865.7476529167</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">338</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">784</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">338</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">111</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">111</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-3.071854"
                                 y3="-2.298582"
                                 z3="-1.494952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="6.563846"
                                 y3="0.570868"
                                 z3="-0.399691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.764685"
                                 y3="-3.453951"
                                 z3="-0.212595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.097771"
                                 y3="-2.196102"
                                 z3="-2.739908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.542728"
                                 y3="-2.752839"
                                 z3="-1.784653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.199986"
                                 y3="2.280893"
                                 z3="-1.038829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="7.207961"
                                 y3="0.697665"
                                 z3="1.079443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="7.339497"
                                 y3="-0.242633"
                                 z3="-1.564555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.403917"
                                 y3="-1.591061"
                                 z3="1.272749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.379662"
                                 y3="-0.550521"
                                 z3="0.712315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.057441"
                                 y3="-1.148962"
                                 z3="1.177151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.187771"
                                 y3="-0.731421"
                                 z3="-0.454634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.539608"
                                 y3="0.683219"
                                 z3="1.360695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.44342"
                                 y3="1.694398"
                                 z3="0.904044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.123665"
                                 y3="-0.830502"
                                 z3="-0.130486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.242021"
                                 y3="1.448674"
                                 z3="-0.27926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.763757"
                                 y3="-1.262909"
                                 z3="-0.027239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.779614"
                                 y3="-0.272959"
                                 z3="1.037393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.094064"
                                 y3="0.19792"
                                 z3="-0.95219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.719898"
                                 y3="-0.604275"
                                 z3="2.328858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.046457"
                                 y3="-0.176502"
                                 z3="2.264055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.140677"
                                 y3="0.161836"
                                 z3="0.935586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.855878"
                                 y3="-0.946455"
                                 z3="-1.360749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.78019"
                                 y3="0.023002"
                                 z3="-0.286884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.586228"
                                 y3="2.949221"
                                 z3="1.583581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.153478"
                                 y3="2.454248"
                                 z3="-0.741614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.18116"
                                 y3="-0.521858"
                                 z3="-1.455115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.480068"
                                 y3="3.91297"
                                 z3="1.112292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.269796"
                                 y3="3.664966"
                                 z3="-0.057414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.535418"
                                 y3="-2.55795"
                                 z3="0.761722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.66451"
                                 y3="-1.758176"
                                 z3="2.334296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.944396"
                                 y3="0.880766"
                                 z3="2.260442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.26774"
                                 y3="-1.698548"
                                 z3="-0.903073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.681689"
                                 y3="-0.027438"
                                 z3="-1.849222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.172998"
                                 y3="-0.540579"
                                 z3="3.277626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.543235"
                                 y3="0.230715"
                                 z3="3.151958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.666535"
                                 y3="0.578869"
                                 z3="1.801441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.356323"
                                 y3="-1.375561"
                                 z3="-2.236043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.982412"
                                 y3="3.143386"
                                 z3="2.477438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.753996"
                                 y3="2.259606"
                                 z3="-1.637341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.757293"
                                 y3="-0.61343"
                                 z3="-2.380163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.582335"
                                 y3="4.869221"
                                 z3="1.636244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.965043"
                                 y3="4.433068"
                                 z3="-0.411691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.767083"
                                 y3="-4.373877"
                                 z3="-0.608988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.078802"
                                 y3="2.713478"
                                 z3="-1.248139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a44" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 16 O 6 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">412.3510999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H16O6S2/c22-28(23,24)20-8-7-17-9-14(5-6-18(17)12-20)10-19-11-15-3-1-2-4-16(15)13-21(19)29(25,26)27/h1-9,11-13,22,25H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,25,26,20,21,23,27,17,9,13,22,19,11,14,16,15,18,10,24,12,6,7,8,3,4,5,2,1/E:(23,24)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,26.1,27.1/rA:45SSOO1O1OO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;;s9;s9;s1s10;s10;s13;;s14;s11s15;s15;s12s16;s11;s18s20;s18;s15;s2s22;s14;s16;s23s24;s25;s26s28;s9;s9;s13;s17;s19;s20;s21;s22;s23;s25;s26;s27;s28;s29;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 10.113360 0.000000 1.859928 11.086601 0.000000 1.616454 11.260676 2.842612 0.000000 1.621266 8.870270 2.810697 2.784010 0.000000 10.351167 1.861472 11.526741 11.356978 9.265222 0.000000 11.012702 1.618270 11.802722 12.279288 9.832781 2.830141 0.000000 10.612634 1.618742 11.638007 11.662272 9.232741 2.818343 2.809304 0.000000 3.307986 8.423553 3.354077 4.870764 3.273638 8.840518 8.912916 9.290632 0.000000 2.899461 9.081872 3.347186 4.192574 3.433003 9.202922 9.675498 9.987041 1.532608 0.000000 4.272499 6.912131 4.674721 5.805656 3.728974 7.375997 7.385764 7.833692 1.529757 2.552190 0.000000 1.884593 9.838344 2.793489 2.862843 2.925961 9.876502 10.605042 10.596896 2.627731 1.430921 3.656291 0.000000 4.162829 9.272780 4.592628 5.247219 4.763767 9.202759 9.751636 10.344612 2.543595 1.402888 3.183589 2.390971 0.000000 4.673022 10.154182 5.277840 5.370526 5.533501 9.854644 10.699353 11.230199 3.884554 2.491586 4.518331 2.792125 1.431045 0.000000 5.568702 4.663852 6.446851 6.883329 4.458036 5.207903 5.445116 5.441236 3.871867 4.590061 2.465890 5.322240 5.124557 6.199823 0.000000 4.109638 10.842131 4.926259 4.399999 5.215851 10.502621 11.554747 11.774721 4.438869 2.906610 5.230126 2.427965 2.484670 1.448569 6.763042 0.000000 4.235412 6.094464 5.034065 5.644810 3.260103 6.567681 6.826153 6.829690 2.548816 3.306890 1.400865 4.009953 4.077499 5.226212 1.430729 5.698597 0.000000 6.689962 4.134932 7.383023 8.078670 5.726813 4.746768 4.533667 5.250103 4.392575 5.176953 2.863065 6.168145 5.414141 6.527973 1.450884 7.348534 2.485382 0.000000 2.751731 10.678735 3.740542 2.987857 3.988645 10.503035 11.494044 11.458420 3.922716 2.503980 4.856251 1.390181 2.828654 2.471515 6.355549 1.427975 5.156353 7.171305 0.000000 5.645315 6.555736 5.889917 7.171906 5.163020 7.049601 6.734319 7.688208 2.568989 3.496194 1.435953 4.799362 3.635844 4.964596 2.840794 5.969717 2.446817 2.453586 5.880733 0.000000 6.695556 5.297255 7.116519 8.177406 5.992645 5.848045 5.367364 6.532909 3.858594 4.705137 2.466419 5.924217 4.752596 5.957235 2.483446 6.975285 2.841765 1.432314 6.941932 1.395331 0.000000 7.998861 2.796787 8.768522 9.324224 6.942343 3.553797 3.117056 4.080043 5.824848 6.562936 4.295272 7.512441 6.714072 7.737459 2.487887 8.567463 3.789528 1.432447 8.448429 3.772249 2.503010 0.000000 6.081469 4.120064 7.172004 7.198398 4.773935 4.658591 5.253408 4.543098 5.049424 5.644930 3.783278 6.114980 6.258863 7.196148 1.436359 7.568780 2.501072 2.492087 7.055367 4.276996 3.793045 2.855201 0.000000 8.276701 1.869308 9.225487 9.474172 7.065968 2.771157 2.866373 2.872814 6.578817 7.251952 5.081462 8.005354 7.531922 8.475827 2.794647 9.134161 4.225248 2.417355 8.900877 4.870478 3.744381 1.386609 2.407490 0.000000 6.105848 10.611971 6.652722 6.740073 6.930684 10.153506 11.038033 11.809748 5.047104 3.803038 5.498783 4.226135 2.505964 1.434136 7.058839 2.480299 6.265712 7.155747 3.775936 5.632539 6.477679 8.239810 8.083693 9.058606 0.000000 5.243097 11.872646 6.092243 5.170440 6.421776 11.358677 12.617726 12.807218 5.872086 4.340115 6.619551 3.754311 3.793226 2.491959 8.007488 1.433773 7.024333 8.575341 2.501543 7.299240 8.233709 9.718512 8.723411 10.236967 2.847420 0.000000 7.467566 2.825803 8.560227 8.543681 6.152135 3.479133 4.131918 3.172544 6.306942 6.909628 4.932255 7.439491 7.385778 8.283214 2.466412 8.730155 3.777119 2.870345 8.321679 5.128896 4.302145 2.486871 1.394833 1.421433 9.034068 9.823531 0.000000 6.882163 11.637172 7.519217 7.232313 7.839213 11.016104 12.122264 12.811583 6.307361 4.949186 6.798261 5.069088 3.776027 2.457655 8.225224 2.840042 7.455599 8.380370 4.267632 6.994654 7.787546 9.403163 9.140353 10.141101 1.396379 2.453226 10.063605 0.000000 6.516239 12.236244 7.277941 6.551453 7.619883 11.594599 12.876014 13.286650 6.658842 5.168722 7.285431 4.880659 4.284364 2.853627 8.653198 2.453057 7.790290 9.027672 3.768737 7.732862 8.583336 10.090340 9.433476 10.691996 2.457551 1.395528 10.430898 1.432965 0.000000 2.742350 8.759935 2.592632 4.354078 2.553833 9.300154 9.335237 9.462366 1.101506 2.178293 2.166801 2.746998 3.445627 4.662959 4.143549 4.945946 2.754232 4.890468 4.132673 3.370343 4.556109 6.296469 5.136660 6.902738 5.933819 6.361801 6.460596 7.118052 7.303509 0.000000 4.115312 8.978027 3.711205 5.644474 4.239095 9.462682 9.291208 9.928245 1.105766 2.144923 2.162231 3.339563 2.770217 4.138890 4.613675 4.874231 3.423247 4.861899 4.531008 2.648947 4.034588 6.272402 5.894587 7.181736 5.139665 6.275240 7.075307 6.448454 6.937495 1.768981 0.000000 5.048009 8.919783 5.312169 6.253610 5.452267 8.898118 9.230055 10.103628 2.716171 2.152844 3.049699 3.393636 1.096744 2.179194 5.019372 3.471554 4.142815 5.014300 3.925348 3.050982 4.128527 6.268989 6.284456 7.241870 2.726217 4.667590 7.300353 4.116083 4.917572 3.773353 2.654770 0.000000 3.444307 6.711527 4.451814 4.762269 2.272995 7.144643 7.605187 7.250310 2.745941 3.306990 2.161852 3.616212 4.321882 5.343263 2.189715 5.534627 1.096768 3.479544 4.756505 3.441985 3.938421 4.673472 2.733783 4.868843 6.529799 6.830914 4.123616 7.621844 7.755432 2.600287 3.770637 4.642654 0.000000 2.806274 11.354346 3.906461 2.416068 4.157530 11.153295 12.266484 12.026481 4.789093 3.483449 5.733769 2.161541 3.923915 3.475414 7.064829 2.199317 5.873576 8.003991 1.095790 6.853192 7.887282 9.253384 7.609081 9.590130 4.673828 2.758287 8.885374 4.933359 4.146118 4.808278 5.440648 5.020652 5.308922 0.000000 6.033004 7.456602 6.014543 7.562469 5.784849 7.932028 7.473685 8.654143 2.758569 3.618977 2.189858 5.026028 3.539850 4.869034 3.937561 6.008407 3.434078 3.447421 6.053474 1.096958 2.160955 4.660581 5.373742 5.852313 5.401877 7.314002 6.201980 6.795130 7.644155 3.649417 2.397676 2.745586 4.339137 7.079256 0.000000 7.714943 5.375428 8.042813 9.203613 7.068721 5.927711 5.125722 6.743418 4.736064 5.549514 3.461581 6.839418 5.408205 6.560147 3.475149 7.700414 3.937607 2.186538 7.803771 2.167778 1.095895 2.732923 4.674184 4.107645 6.886247 8.907491 4.947149 8.188164 9.117982 5.488651 4.725397 4.621277 5.034204 8.790789 2.495738 0.000000 8.889803 2.906000 9.560620 10.253652 7.906661 3.649040 2.644662 4.376017 6.468269 7.218768 4.961742 8.276283 7.220363 8.235356 3.490681 9.189573 4.686992 2.206774 9.191066 4.153786 2.765756 1.095513 3.950258 2.164026 8.589187 10.315853 3.471649 9.759688 10.569296 7.027437 6.769627 6.633719 5.643618 10.054066 4.860469 2.540376 0.000000 5.555744 4.986384 6.773536 6.525527 4.159717 5.438449 6.231300 5.154265 5.147569 5.639420 4.121420 5.858781 6.414456 7.274738 2.187370 7.439318 2.725394 3.479984 6.762515 4.910304 4.667402 3.950537 1.095366 3.410327 8.282945 8.561417 2.160715 9.269096 9.397395 5.052750 6.099302 6.618578 2.498661 7.176397 5.988710 5.625443 5.045607 0.000000 6.738167 10.296930 7.167502 7.548169 7.416440 9.870383 10.572589 11.590713 5.133996 4.138105 5.418090 4.863471 2.737812 2.188073 6.976036 3.472470 6.302589 6.851721 4.655522 5.270117 6.029653 7.874347 8.095932 8.811144 1.096027 3.943442 8.956325 2.167685 3.453932 6.127210 5.077663 2.498802 6.740598 5.626869 4.916148 6.282627 8.095685 8.434446 0.000000 5.290675 12.494513 6.215464 4.879761 6.548365 11.968975 13.335400 13.330644 6.497649 4.980344 7.301541 4.114675 4.669637 3.480928 8.595169 2.188164 7.581665 9.294654 2.734110 8.114422 9.055528 10.436721 9.191586 10.853350 3.943238 1.095826 10.318773 3.452099 2.169252 6.838183 6.974265 5.622007 7.243441 2.534819 8.193119 9.792744 11.101242 8.907871 5.039261 0.000000 8.057225 2.930608 9.240726 9.002579 6.679968 3.501092 4.437749 2.733219 7.229110 7.778400 5.918605 8.175917 8.301812 9.130377 3.470470 9.468565 4.680428 3.963184 9.002439 6.202864 5.395211 3.460555 2.183000 2.188010 9.900409 10.503279 1.093631 10.863442 11.146405 7.297315 8.048361 8.287368 4.849264 9.472047 7.282283 6.018222 4.349210 2.523147 9.879929 10.922148 0.000000 7.966388 12.118507 8.565159 8.324920 8.890306 11.406748 12.518905 13.360623 7.209002 5.922754 7.612937 6.138711 4.665970 3.451485 8.976559 3.935113 8.303667 8.999941 5.362784 7.651964 8.354301 9.936867 9.906113 10.716396 2.163655 3.436933 10.743327 1.095171 2.188906 8.075355 7.274845 4.822460 8.550260 6.011291 7.387372 8.636369 10.196863 10.106279 2.499173 4.347325 11.550742 0.000000 7.406694 13.110675 8.190622 7.270020 8.548635 12.369846 13.773335 14.149278 7.741533 6.241354 8.363838 5.864046 5.379249 3.948424 9.654607 3.448616 8.824325 10.035714 4.661457 8.807603 9.622468 11.053694 10.375386 11.615692 3.441173 2.164074 11.339553 2.190474 1.094925 8.358996 8.022875 5.993726 8.757040 4.858972 8.719161 10.136575 11.523162 10.310847 4.348153 2.504136 12.012931 2.509213 0.000000 2.361170 11.455235 1.001697 3.064780 2.992943 11.992214 12.207495 11.888499 4.107256 4.276544 5.312001 3.691465 5.564222 6.262426 6.890964 5.851187 5.526759 7.898566 4.596306 6.555443 7.724609 9.246138 7.495064 9.617285 7.646426 6.968714 8.872911 8.493703 8.196669 3.186968 4.463813 6.258362 4.850120 4.611531 6.732324 8.669896 10.073022 7.009516 8.164005 7.000602 9.483829 9.546757 9.079220 0.000000 11.323316 2.361318 12.517617 12.298176 10.222487 1.001628 3.081854 2.984405 9.840755 10.196059 8.372573 10.858154 10.170633 10.788307 6.193733 11.432388 7.561881 5.711872 11.456376 8.014864 6.783214 4.462299 5.589354 3.666918 11.037077 12.245507 4.348168 11.858241 12.442308 10.297198 10.453470 9.853277 8.122537 12.090619 8.874771 6.789428 4.435710 6.324397 10.737447 12.846719 4.211793 12.204467 13.183267 12.971983 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H16O6S2</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="-3.293457"
                                 y3="-2.556036"
                                 z3="-0.487838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="6.371965"
                                 y3="0.420294"
                                 z3="-0.521473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.992267"
                                 y3="-3.153412"
                                 z3="1.128991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.322822"
                                 y3="-2.907438"
                                 z3="-1.6836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.769598"
                                 y3="-3.099914"
                                 z3="-0.590571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.021509"
                                 y3="1.780011"
                                 z3="-1.743532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="7.022482"
                                 y3="1.074647"
                                 z3="0.807981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="7.135976"
                                 y3="-0.771469"
                                 z3="-1.306531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.609256"
                                 y3="-0.898744"
                                 z3="1.827247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.57742"
                                 y3="-0.126887"
                                 z3="0.92404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.144259"
                                 y3="-0.536946"
                                 z3="1.576158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.391305"
                                 y3="-0.715405"
                                 z3="-0.095161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.723746"
                                 y3="1.260216"
                                 z3="1.074465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.619879"
                                 y3="2.042136"
                                 z3="0.278578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.920122"
                                 y3="-0.740835"
                                 z3="0.242977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.42491"
                                 y3="1.387224"
                                 z3="-0.73205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.556687"
                                 y3="-1.091808"
                                 z3="0.497629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.585308"
                                 y3="0.199872"
                                 z3="1.124828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.290815"
                                 y3="-0.024596"
                                 z3="-0.89907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.527259"
                                 y3="0.385804"
                                 z3="2.447683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.857442"
                                 y3="0.746901"
                                 z3="2.230492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.949925"
                                 y3="0.553583"
                                 z3="0.870639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.646853"
                                 y3="-1.307311"
                                 z3="-0.858883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.583779"
                                 y3="-0.030406"
                                 z3="-0.21558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.748765"
                                 y3="3.460114"
                                 z3="0.450252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.328759"
                                 y3="2.161912"
                                 z3="-1.531185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.975624"
                                 y3="-0.960004"
                                 z3="-1.10241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.635413"
                                 y3="4.192446"
                                 z3="-0.341847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.431543"
                                 y3="3.540315"
                                 z3="-1.338989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.751428"
                                 y3="-1.98436"
                                 z3="1.706659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.867584"
                                 y3="-0.662119"
                                 z3="2.876053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.123547"
                                 y3="1.768267"
                                 z3="1.838985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.053582"
                                 y3="-1.813533"
                                 z3="-0.157274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.883673"
                                 y3="-0.557595"
                                 z3="-1.650859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.01565"
                                 y3="0.798561"
                                 z3="3.306869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.36109"
                                 y3="1.446608"
                                 z3="2.907052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.482664"
                                 y3="1.254046"
                                 z3="1.523088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.140272"
                                 y3="-2.022726"
                                 z3="-1.515682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.140014"
                                 y3="3.962774"
                                 z3="1.210534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.934223"
                                 y3="1.65809"
                                 z3="-2.293032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.547594"
                                 y3="-1.390275"
                                 z3="-1.929299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.727049"
                                 y3="5.275206"
                                 z3="-0.205343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.120983"
                                 y3="4.131639"
                                 z3="-1.950437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.004504"
                                 y3="-4.154549"
                                 z3="1.097814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.903499"
                                 y3="2.09696"
                                 z3="-2.096936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a44" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 16 O 6 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">412.3510999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H16O6S2/c22-28(23,24)20-8-7-17-9-14(5-6-18(17)12-20)10-19-11-15-3-1-2-4-16(15)13-21(19)29(25,26)27/h1-9,11-13,22,25H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,25,26,20,21,23,27,17,9,13,22,19,11,14,16,15,18,10,24,12,6,7,8,3,4,5,2,1/E:(23,24)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,26.1,27.1/rA:45SSOO1O1OO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;;s9;s9;s1s10;s10;s13;;s14;s11s15;s15;s12s16;s11;s18s20;s18;s15;s2s22;s14;s16;s23s24;s25;s26s28;s9;s9;s13;s17;s19;s20;s21;s22;s23;s25;s26;s27;s28;s29;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2329315 0.0614028 0.0547384</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= 23005 NPrTT= 117058 LenC2= 17446 LenP2D= 52317.</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= 338 RedAO= T EigKep= 3.21D-04 NBF= 338</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338</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= 306 307 308 309 309 MxSgAt= 45 MxSgA2= 45.</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">-2054.12113516536</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2053.50233252514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.618802640223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2054.00104195559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.498709430460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2053.04542938061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.955612574982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.10480118184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.059371801223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2054.68017396560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.424627216234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.07005000613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.389876040527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.19235084676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122300840630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.25398100367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061630156909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.25486027078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000879267108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.25510445998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000244189199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.25523675778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000132297808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.25526068013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023922344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.25530618325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045503127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.25530493402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001249236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.25530657835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001644330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.25530666555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.25530703003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000364479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.25530704865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.25530705094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.25530705109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.25530705113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.25530705113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-2055.25530705</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.047170118201e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.055980133983e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.591628261656e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1661003582.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      366656 IEndB=      366656 NGot=  2818572288 MDV=  1177047647</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1177047647 LenY=  1176932962</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  57291 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 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=111111111111111111111111111111111111111111111</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= 2818571496 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=1660650594.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 2.52D-14 1.00D-09 XBig12= 9.61D+02 1.20D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 2.52D-14 1.00D-09 XBig12= 5.24D+02 4.41D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 2.52D-14 1.00D-09 XBig12= 1.88D+00 2.75D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 2.52D-14 1.00D-09 XBig12= 2.37D-03 8.98D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">122 vectors produced by pass 4 Test12= 2.52D-14 1.00D-09 XBig12= 8.01D-07 6.48D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 5 Test12= 2.52D-14 1.00D-09 XBig12= 7.64D-11 1.40D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.52D-14 1.00D-09 XBig12= 1.98D-14 2.65D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 691 with 138 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 324.91 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">413.723 -22.623 317.741 3.928 17.465 243.263</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">746.000 -53.580 686.721 36.048 98.900 624.109</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">PT5563.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Aug  9 10:17:17 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="111">-88.33462 -88.31938 -18.81785 -18.80127 -18.79842 -18.79771 -18.78372 -18.78360 -9.98573 -9.97203 -9.96523 -9.95327 -9.95301 -9.95200 -9.94548 -9.94501 -9.94226 -9.94120 -9.94082 -9.94010 -9.93728 -9.93688 -9.93583 -9.93560 -9.93356 -9.93090 -9.93082 -9.92994 -9.91986 -7.92496 -7.90992 -5.94455 -5.94374 -5.94199 -5.92952 -5.92860 -5.92701 -1.01782 -1.00237 -0.93352 -0.91666 -0.91350 -0.89936 -0.83801 -0.82657 -0.79581 -0.78395 -0.74940 -0.73281 -0.73118 -0.71931 -0.70010 -0.68408 -0.66436 -0.65859 -0.63134 -0.59632 -0.58848 -0.57777 -0.57298 -0.56426 -0.55321 -0.50938 -0.49719 -0.49217 -0.48917 -0.48257 -0.48035 -0.47434 -0.46332 -0.44583 -0.43675 -0.43427 -0.43072 -0.42391 -0.41794 -0.41565 -0.40535 -0.40455 -0.40222 -0.39527 -0.39270 -0.38571 -0.38040 -0.37650 -0.37226 -0.36707 -0.36412 -0.34884 -0.34066 -0.33652 -0.32545 -0.32202 -0.31761 -0.31656 -0.29914 -0.29171 -0.28744 -0.28576 -0.28230 -0.27841 -0.27406 -0.27092 -0.26366 -0.26113 -0.25755 -0.25617 -0.24783 -0.24538 -0.22861 -0.21947</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="227">-0.13535 -0.12059 -0.10956 -0.09947 -0.09066 -0.07744 -0.05925 -0.04557 -0.04351 -0.03291 -0.01807 -0.00734 -0.00320 0.01302 0.01887 0.03050 0.03638 0.05002 0.07366 0.08286 0.09000 0.09199 0.09814 0.10032 0.10399 0.10570 0.10817 0.11264 0.11647 0.12675 0.13991 0.14520 0.14729 0.15757 0.16316 0.16689 0.18071 0.18585 0.19242 0.20277 0.20512 0.20805 0.20993 0.21810 0.22475 0.23179 0.24088 0.24318 0.25323 0.25397 0.26239 0.27175 0.27222 0.28224 0.28469 0.29304 0.29835 0.30036 0.30855 0.31174 0.31959 0.32081 0.32853 0.33224 0.33383 0.33933 0.34336 0.34438 0.34567 0.35106 0.35395 0.35666 0.35961 0.36625 0.36741 0.37181 0.37636 0.37729 0.38071 0.38798 0.39074 0.39618 0.39788 0.40315 0.40758 0.41319 0.41449 0.41785 0.42933 0.43273 0.44257 0.44947 0.45898 0.46507 0.47983 0.48410 0.48756 0.49401 0.50233 0.50821 0.51646 0.52842 0.53473 0.53613 0.54048 0.54892 0.55534 0.55783 0.57159 0.58116 0.58705 0.59674 0.59961 0.60214 0.60732 0.61183 0.61557 0.62026 0.62958 0.63419 0.64916 0.65224 0.65765 0.67019 0.69766 0.70742 0.71262 0.72528 0.73505 0.73800 0.75252 0.75901 0.76505 0.76917 0.77800 0.78033 0.79303 0.80101 0.80827 0.81481 0.81506 0.83184 0.83624 0.84305 0.85892 0.86375 0.87693 0.89078 0.89669 0.90358 0.93213 0.93797 0.95369 0.95910 0.96077 0.97132 0.97637 0.99895 1.00989 1.02045 1.02850 1.05048 1.06064 1.06954 1.08407 1.10980 1.11955 1.13414 1.15361 1.15843 1.17309 1.18427 1.20189 1.20831 1.21653 1.26615 1.28192 1.29020 1.31792 1.33323 1.36085 1.37683 1.39615 1.40850 1.41038 1.43188 1.44770 1.50211 1.59299 1.61435 5.00943 5.00979 5.04850 5.05101 5.08398 5.09463 7.32038 7.34814 22.22478 22.29840 22.44091 22.45536 22.53041 22.54166 22.54585 22.55991 22.57107 22.59897 22.64853 22.65215 22.66724 22.67789 22.69792 22.71802 22.73636 22.74221 22.75052 22.76783 22.79269 41.34268 41.35430 41.40880 41.41067 41.44437 41.45010 191.55433 191.58612</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="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">S S O O O O O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">0.948540 0.984549 -0.558929 -0.497956 -0.513667 -0.568485 -0.505626 -0.503842 -0.763970 0.679355 0.540903 -0.377168 -0.582267 0.398700 0.389628 0.417666 -0.589878 0.393483 -0.455122 -0.432849 -0.428603 -0.399343 -0.405771 -0.079563 -0.419552 -0.402693 -0.245599 -0.228290 -0.233435 0.271338 0.238703 0.250662 0.310956 0.302550 0.234579 0.247206 0.290590 0.263887 0.249736 0.254010 0.283078 0.237554 0.239410 0.384207 0.381320</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="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">S S O O O O O O 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="29">0.948540 0.984549 -0.174722 -0.497956 -0.513667 -0.187164 -0.505626 -0.503842 -0.253929 0.679355 0.540903 -0.377168 -0.331605 0.398700 0.389628 0.417666 -0.278922 0.393483 -0.152573 -0.198270 -0.181398 -0.108752 -0.141884 -0.079563 -0.169816 -0.148683 0.037479 0.009264 0.005975</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">-2.73698473e+00 1.66212359e+00 7.53232722e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.13723330e+02 -2.26225887e+01 3.17741472e+02 3.92844779e+00 1.74652573e+01 2.43263396e+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">-4.4548 -3.4108 -0.0001 0.0011 0.0011 3.5073 13.0907 16.7805 27.5718</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="129">12.8389 16.7552 27.5457 35.7918 47.0579 54.5079 70.2325 94.1930 99.3155 122.7593 135.6439 158.2432 161.0164 166.6145 177.9593 189.4651 207.4348 209.5957 221.0506 248.4549 258.9279 268.6240 288.0802 302.9310 312.4236 318.5193 339.4370 349.9903 362.5987 399.8746 402.5312 408.7985 423.8227 435.1296 468.0160 479.1271 482.3291 483.9384 507.9464 519.1296 526.4029 544.2864 560.4158 580.0819 583.3973 622.7017 633.8144 665.2909 677.8176 731.0450 745.3116 765.6703 780.5252 781.9180 785.0570 793.2488 828.7823 832.3028 834.9585 835.7527 866.5096 871.9963 887.8689 916.9433 923.8446 931.2243 940.0076 944.9963 956.3212 963.5517 965.5384 969.8008 976.6710 979.5092 990.4429 1000.7917 1022.5012 1047.5009 1048.8514 1057.2438 1128.1763 1138.1159 1144.9864 1163.9136 1177.7039 1184.1855 1187.3818 1225.6730 1232.7721 1253.0842 1262.2198 1276.7715 1277.3236 1310.4328 1334.4824 1341.4104 1400.2858 1407.2897 1417.1736 1422.5368 1430.4937 1434.3970 1447.4672 1455.0547 1478.7154 1502.6876 1513.5017 1572.1671 1575.1654 1594.3479 1598.3136 1632.4415 1635.1928 3014.2163 3089.7574 3120.8095 3125.7734 3128.2717 3130.2291 3136.1185 3142.0763 3144.9893 3146.5534 3147.9090 3151.3166 3169.3037 3173.0222 3476.7414 3481.3406</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="129">7.7280 7.8316 7.6535 5.0082 9.7827 6.5694 5.5241 8.9412 6.5548 7.0419 8.1837 2.0929 5.5638 1.8136 3.3065 3.4305 7.3439 3.6519 6.7372 3.5515 4.1811 4.1428 6.5463 5.0659 5.9332 8.0302 6.8701 3.7215 6.4812 3.8089 5.2221 7.0980 4.8668 3.9995 5.4722 2.9286 4.2250 2.7032 6.0545 5.8176 6.6157 6.2150 6.6773 8.4434 4.4118 6.4152 7.0113 4.3299 5.3146 5.2144 3.6110 1.2832 3.7906 3.4692 2.9375 2.8887 3.2085 5.9834 2.3175 1.7089 1.4191 3.7157 3.5706 1.5260 1.5602 2.0352 2.4952 3.2652 2.0969 7.6662 4.2046 3.5072 1.4337 1.4127 1.4349 1.3540 2.2732 1.3552 1.1699 1.8312 1.7641 1.5961 1.6703 1.3079 1.0782 1.3774 1.4172 1.8048 1.5568 2.0908 1.8786 1.8567 1.8824 1.6898 1.6351 1.6378 4.1657 3.9571 4.9323 2.3494 4.7414 7.2254 2.6196 2.4156 1.1078 3.6472 3.9488 6.6394 6.5979 6.4425 6.6989 6.6433 6.6429 1.0652 1.0962 1.0872 1.0933 1.0901 1.0877 1.0892 1.0920 1.0898 1.0966 1.0930 1.0955 1.1005 1.0968 1.0662 1.0661</array>
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               <property>
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      </module>
   </module>
</module>
