<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000237970</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-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="3.52784"
                        y3="1.4564"
                        z3="1.50309"/>
                  <atom elementType="S"
                        id="a2"
                        x3="0.68764"
                        y3="1.67449"
                        z3="2.47911"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.72858"
                        y3="-0.81518"
                        z3="-1.23304"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.77069"
                        y3="1.56775"
                        z3="3.05764"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.34516"
                        y3="0.4009"
                        z3="1.08219"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.5337"
                        y3="0.25689"
                        z3="0.30209"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.90383"
                        y3="0.50052"
                        z3="0.09071"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.70963"
                        y3="-0.07394"
                        z3="-0.42657"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.67783"
                        y3="-0.03212"
                        z3="0.76425"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.88308"
                        y3="-0.69361"
                        z3="-0.48641"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.13721"
                        y3="0.27217"
                        z3="-0.5110"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.75466"
                        y3="-0.89331"
                        z3="-1.56528"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.79523"
                        y3="1.03214"
                        z3="1.31789"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.7749"
                        y3="0.15449"
                        z3="1.60915"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.14468"
                        y3="-1.14996"
                        z3="-0.8608"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.17003"
                        y3="-0.5430"
                        z3="-1.6437"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.99317"
                        y3="-1.11752"
                        z3="-2.16182"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.04402"
                        y3="-0.30425"
                        z3="1.22788"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.22762"
                        y3="-0.94962"
                        z3="0.00804"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.04489"
                        y3="1.15339"
                        z3="2.18741"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.82633"
                        y3="-1.46076"
                        z3="-2.52526"/>
                  <atom elementType="H"
                        id="a22"
                        x3="6.04959"
                        y3="0.71362"
                        z3="-0.11291"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.83953"
                        y3="-1.33454"
                        z3="-1.95603"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.65085"
                        y3="0.66256"
                        z3="2.57302"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.60931"
                        y3="0.1126"
                        z3="0.40243"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.30245"
                        y3="-1.65395"
                        z3="-1.80932"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.12108"
                        y3="-0.74101"
                        z3="-2.13772"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.05777"
                        y3="-1.75047"
                        z3="-3.04738"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.88737"
                        y3="-0.14906"
                        z3="1.89936"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.21628"
                        y3="-1.30402"
                        z3="-0.28154"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.49921"
                        y3="-0.89978"
                        z3="-3.18058"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.14101"
                        y3="-2.50156"
                        z3="-2.40604"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.78914"
                        y3="-1.39846"
                        z3="-2.88038"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
               </bondArray>
               <formula concise="C15H12N2O2S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">304.3026999999998</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/C15H12N2O2S2/c1-19-12-8-4-2-6-10(12)16-14(18)21-15-17-11-7-3-5-9-13(11)20-15/h2-9,16H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,17,19,16,14,12,15,11,9,8,10,7,20,13,5,6,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1/rA:33SSOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s1;s6s7;s5;s3s9;s7;s8;s1s2s6;s9;s10;s11;s12s16;s14;s15s18;s2s4s5;s3;s11;s12;s14;s5;s15;s16;s17;s18;s19;s21;s21;s21;/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-24220.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=000237970.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000237970</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">32 32 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="33">0 0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 9 9 10 11 11 12 12 14 14 15 15 16 16 17 18 18 19 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">7 13 13 20 10 21 20 9 20 25 8 13 8 11 12 10 14 15 16 22 17 23 18 24 19 26 17 27 28 19 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.7464 1.7934 1.7285 1.8326 1.3803 1.4478 1.2066 1.4369 1.3704 1.0424 1.4224 1.3043 1.4226 1.3912 1.4036 1.4296 1.3972 1.3929 1.3959 1.0889 1.3929 1.0885 1.4023 1.0966 1.4028 1.0856 1.4084 1.0898 1.0904 1.3922 1.0891 1.0895 1.094 1.0939 1.0981</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">7 13 10 9 9 20 8 1 1 8 6 6 7 5 5 10 3 3 9 7 7 16 8 8 17 1 1 2 9 9 18 10 10 19 11 11 17 12 12 16 14 14 19 15 15 18 2 2 4 3 3 3 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 2 3 5 5 5 6 7 7 7 8 8 8 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 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">13 20 21 20 25 25 13 8 11 11 7 12 12 10 14 14 9 15 15 16 22 22 17 23 23 2 6 6 18 24 24 19 26 26 17 27 27 16 28 28 19 29 29 18 30 30 4 5 5 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">89.7129 113.1534 117.7497 123.1727 115.2821 121.541 111.8039 109.5346 129.0871 121.3782 114.4446 125.3033 120.2521 117.7859 123.6545 118.5593 113.1964 125.6866 121.1169 117.8823 121.2085 120.9092 118.0318 120.0594 121.9086 117.5011 114.5039 127.9945 120.1654 120.3019 119.5325 119.0758 121.2377 119.6865 121.1368 119.6327 119.2305 121.3187 119.5999 119.0813 120.6119 119.1142 120.2739 120.4703 119.307 120.2227 110.8704 119.4504 129.6777 110.3349 110.2685 101.5127 112.1009 110.9854 111.1598</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">13 13 7 7 20 20 13 13 21 21 10 10 10 20 20 25 25 9 9 25 25 13 13 8 8 1 1 11 11 1 1 8 8 6 6 7 7 5 5 14 14 5 5 10 10 3 3 9 9 7 7 22 22 8 8 23 23 9 9 24 24 10 10 26 26 11 11 27 27 14 14 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 1 1 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">7 7 13 13 13 13 20 20 10 10 21 21 21 9 9 9 9 20 20 20 20 8 8 13 13 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">8 11 2 6 1 6 4 5 9 15 31 32 33 10 14 10 14 2 4 2 4 7 12 1 2 6 12 6 12 16 22 16 22 17 23 17 23 3 15 3 15 18 24 18 24 19 26 19 26 17 27 17 27 16 28 16 28 19 29 19 29 18 30 18 30 12 28 12 28 15 30 15 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">-0.0325 -179.9506 179.7115 -0.057 -179.4294 0.3032 176.5071 -3.8984 -179.4716 0.5933 61.3874 -62.9864 179.1145 173.6778 -6.5241 -5.5826 174.2154 -178.9434 0.5644 0.272 179.7798 -0.1563 179.751 0.1286 -179.6108 0.1107 -179.8017 -179.9638 0.1238 179.8589 -0.1137 -0.0507 179.9767 179.9954 -0.1515 -0.1024 179.7508 -0.3652 179.5732 179.8262 -0.2354 -179.6728 0.494 0.1238 -179.7094 -179.8807 0.0316 0.189 -179.8987 -0.0392 -179.9921 179.9335 -0.0194 0.014 179.9648 -179.8364 0.1145 0.0293 -179.9562 179.8638 -0.1217 -0.0313 179.9299 -179.945 0.0162 0.0585 -179.8925 -179.9883 0.0606 -0.0782 179.9609 179.9071 -0.0538</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">173</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 12561 NPrTT= 63310 LenC2= 10465 LenP2D= 32461.</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= 250 RedAO= T EigKep= 5.72D-04 NBF= 250</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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 13 out of a maximum of 173</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="93">0.00707 0.00952 0.01266 0.01428 0.01507 0.01599 0.01661 0.01724 0.01827 0.01850 0.01907 0.01948 0.02032 0.02042 0.02079 0.02083 0.02087 0.02097 0.02107 0.02122 0.02128 0.02137 0.02148 0.02151 0.02177 0.02426 0.03377 0.10004 0.10571 0.12094 0.13115 0.15445 0.15802 0.15988 0.16000 0.16000 0.16001 0.16003 0.16008 0.16023 0.16068 0.16346 0.17208 0.19327 0.21928 0.22037 0.22501 0.22605 0.23686 0.24263 0.24483 0.24675 0.24866 0.25070 0.25414 0.25957 0.26500 0.27912 0.30131 0.31518 0.33900 0.34134 0.34358 0.34407 0.34774 0.34831 0.34886 0.34914 0.34929 0.35013 0.35330 0.37654 0.38623 0.39584 0.40231 0.41066 0.41486 0.42076 0.42581 0.42951 0.43737 0.45439 0.45787 0.45957 0.46204 0.46365 0.46945 0.49134 0.51494 0.53711 0.61257 0.91108 1.34640</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.22635386D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00261942 0.00000263 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000128 0.00000010 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="163">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="163">3.43799 3.48818 3.38657 3.71944 2.65801 2.76903 2.35665 2.70169 2.57280 1.99901 2.66248 2.49441 2.70676 2.65965 2.67157 2.70182 2.67485 2.66655 2.67233 2.06747 2.66282 2.06585 2.67052 2.06281 2.67264 2.06709 2.68454 2.06937 2.06972 2.66422 2.06865 2.06942 2.09119 2.09260 2.07843 1.51632 1.85885 2.04966 2.16910 2.06483 2.04921 1.96770 1.92604 2.23502 2.12208 2.00267 2.18945 2.09096 2.04332 2.16340 2.07644 2.01001 2.17030 2.10285 2.05822 2.12129 2.10367 2.07321 2.07820 2.13158 2.07585 2.01192 2.19533 2.09969 2.08224 2.10120 2.09225 2.10138 2.08955 2.11114 2.08182 2.09020 2.11065 2.08824 2.08428 2.10145 2.08241 2.09932 2.09366 2.08704 2.10249 1.97902 2.01672 2.28725 1.93721 1.94287 1.83688 1.91427 1.91231 1.91893 -0.00041 -3.13221 3.11995 -0.00902 3.13263 -0.02302 3.05876 -0.10181 -2.99031 0.14367 0.95843 -1.17920 3.02577 2.93383 -0.20095 -0.21822 2.93019 -3.09063 0.02786 0.06133 -3.10337 -0.01635 3.10873 0.01599 -3.11199 0.00918 -3.11692 -3.14147 0.01562 3.12432 -0.01292 -0.00649 3.13945 -3.13659 -0.01570 -0.01228 3.10862 -0.00968 3.13920 3.12544 -0.00886 -3.14102 0.01250 0.00751 -3.12215 -3.12978 0.01000 0.00382 -3.13959 -0.00556 -3.13971 3.13173 -0.00242 0.00047 3.13611 -3.11976 0.01587 -0.00118 -3.14132 3.12835 -0.01179 0.00263 3.14123 -3.13715 0.00145 0.00869 -3.12696 -3.14038 0.00715 -0.00398 3.14064 3.13615 -0.00243</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="163">-0.00003 -0.00003 0.00006 0.00009 0.00001 -0.00005 0.00014 -0.00010 0.00001 0.00017 -0.00002 -0.00005 -0.00010 -0.00010 -0.00003 -0.00008 -0.00010 -0.00004 -0.00007 -0.00002 -0.00010 0.00003 -0.00010 0.00004 -0.00009 -0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00005 0.00018 -0.00001 -0.00005 -0.00001 0.00006 0.00006 -0.00004 0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00006 0.00007 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00007 -0.00009 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00002 -0.00012 0.00021 -0.00010 0.00002 -0.00002 -0.00012 0.00002 0.00005 0.00005 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00002 0.00003 -0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="163">0.00008 -0.00003 -0.00005 0.00010 -0.00008 -0.00019 -0.00016 -0.00007 -0.00006 0.00006 0.00000 -0.00021 -0.00008 -0.00009 -0.00003 -0.00008 -0.00008 -0.00009 -0.00005 -0.00002 -0.00004 -0.00001 -0.00005 0.00004 -0.00006 -0.00002 -0.00006 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 0.00001 0.00004 0.00026 -0.00003 -0.00002 -0.00023 0.00024 0.00010 -0.00008 0.00001 0.00007 0.00001 -0.00001 0.00001 0.00006 -0.00006 0.00000 -0.00015 0.00007 0.00008 -0.00006 0.00006 0.00001 -0.00008 0.00003 0.00005 0.00008 -0.00005 -0.00002 -0.00004 -0.00004 0.00008 -0.00009 0.00003 0.00006 0.00001 -0.00001 0.00000 0.00006 -0.00002 -0.00003 0.00001 0.00004 -0.00005 0.00004 0.00000 -0.00004 -0.00011 0.00010 0.00000 0.00004 0.00000 -0.00026 0.00007 0.00009 0.00006 -0.00017 -0.00013 -0.00002 0.00023 0.00056 0.00028 0.00024 -0.00029 0.00002 -0.00014 0.00041 0.00029 0.00038 0.00006 0.00008 0.00007 0.00009 0.00042 -0.00023 0.00040 -0.00025 0.00007 0.00015 -0.00022 0.00005 0.00010 0.00003 0.00006 -0.00001 -0.00004 -0.00001 0.00001 0.00004 -0.00007 0.00000 0.00001 0.00008 -0.00004 0.00011 -0.00006 0.00009 -0.00003 -0.00005 -0.00001 -0.00003 0.00006 -0.00001 -0.00011 -0.00017 0.00000 0.00005 -0.00003 0.00002 0.00000 0.00000 -0.00007 -0.00008 -0.00006 -0.00003 -0.00004 -0.00001 0.00005 -0.00004 0.00011 0.00003 -0.00001 0.00000 -0.00006 -0.00006 0.00004 0.00012 0.00001 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="163">-0.00032 -0.00016 0.00005 0.00049 0.00003 0.00007 0.00022 -0.00013 0.00005 0.00035 -0.00007 0.00027 -0.00010 -0.00009 -0.00004 -0.00011 -0.00014 0.00001 -0.00010 0.00000 -0.00015 0.00009 -0.00013 0.00005 -0.00013 0.00001 0.00000 -0.00002 -0.00004 0.00001 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 0.00019 -0.00036 -0.00017 -0.00022 0.00036 -0.00014 0.00003 -0.00005 0.00013 -0.00009 0.00006 -0.00006 0.00001 -0.00011 0.00001 0.00010 0.00000 0.00013 -0.00012 0.00008 -0.00013 0.00006 0.00010 -0.00008 -0.00001 0.00031 -0.00022 -0.00009 -0.00002 0.00003 -0.00001 0.00008 -0.00004 -0.00004 0.00002 -0.00007 0.00005 -0.00011 -0.00002 0.00013 0.00002 -0.00022 0.00021 -0.00005 -0.00009 0.00014 -0.00020 0.00027 -0.00008 0.00003 -0.00009 -0.00044 0.00007 0.00019 0.00022 -0.00001 -0.00005 0.00045 0.00025 -0.00235 -0.00214 0.00127 0.00057 0.00118 0.00195 -0.00143 -0.00149 -0.00144 0.00109 0.00076 0.00145 0.00113 0.00074 -0.00011 0.00037 -0.00048 0.00042 0.00056 -0.00043 -0.00064 -0.00022 -0.00035 -0.00018 -0.00031 0.00021 0.00005 0.00017 0.00000 0.00011 0.00000 0.00025 0.00015 0.00053 -0.00020 0.00084 0.00011 0.00002 0.00034 -0.00031 0.00001 -0.00060 -0.00020 0.00020 0.00060 0.00002 -0.00022 0.00018 -0.00006 -0.00008 -0.00004 0.00004 0.00007 0.00020 0.00032 -0.00013 -0.00001 -0.00032 0.00012 -0.00071 -0.00027 -0.00006 -0.00010 0.00018 0.00014 0.00012 -0.00032 0.00000 -0.00044</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="163">-0.00024 -0.00018 0.00000 0.00059 -0.00005 -0.00011 0.00006 -0.00019 -0.00002 0.00041 -0.00007 0.00006 -0.00018 -0.00018 -0.00007 -0.00018 -0.00021 -0.00007 -0.00016 -0.00003 -0.00019 0.00007 -0.00019 0.00009 -0.00019 -0.00002 -0.00006 -0.00004 -0.00006 -0.00002 -0.00003 -0.00007 -0.00004 -0.00004 0.00000 0.00023 -0.00010 -0.00019 -0.00024 0.00013 0.00011 0.00012 -0.00013 0.00014 -0.00001 0.00006 -0.00008 0.00002 -0.00006 -0.00004 0.00010 -0.00015 0.00020 -0.00004 0.00001 -0.00008 0.00006 0.00002 -0.00005 0.00003 0.00039 -0.00028 -0.00011 -0.00006 -0.00002 0.00007 -0.00001 -0.00001 0.00002 0.00003 -0.00008 0.00006 -0.00006 -0.00004 0.00010 0.00003 -0.00019 0.00016 -0.00002 -0.00009 0.00011 -0.00032 0.00037 -0.00008 0.00007 -0.00009 -0.00070 0.00015 0.00028 0.00028 -0.00018 -0.00017 0.00043 0.00048 -0.00180 -0.00185 0.00152 0.00029 0.00121 0.00181 -0.00102 -0.00120 -0.00106 0.00114 0.00084 0.00153 0.00122 0.00115 -0.00035 0.00078 -0.00072 0.00049 0.00070 -0.00064 -0.00060 -0.00012 -0.00032 -0.00012 -0.00032 0.00017 0.00004 0.00018 0.00005 0.00004 0.00001 0.00026 0.00023 0.00049 -0.00009 0.00078 0.00020 0.00000 0.00030 -0.00032 -0.00002 -0.00054 -0.00021 0.00009 0.00042 0.00002 -0.00017 0.00014 -0.00004 -0.00007 -0.00004 -0.00004 0.00000 0.00014 0.00028 -0.00016 -0.00002 -0.00027 0.00008 -0.00060 -0.00025 -0.00007 -0.00010 0.00012 0.00008 0.00016 -0.00020 0.00002 -0.00034</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="163">3.43775 3.48800 3.38657 3.72003 2.65796 2.76891 2.35671 2.70149 2.57279 1.99942 2.66241 2.49447 2.70658 2.65948 2.67149 2.70164 2.67464 2.66647 2.67218 2.06744 2.66263 2.06592 2.67034 2.06290 2.67246 2.06707 2.68448 2.06934 2.06966 2.66420 2.06862 2.06935 2.09115 2.09256 2.07844 1.51655 1.85875 2.04947 2.16886 2.06496 2.04931 1.96782 1.92591 2.23517 2.12207 2.00273 2.18937 2.09097 2.04326 2.16336 2.07655 2.00986 2.17051 2.10280 2.05823 2.12121 2.10373 2.07323 2.07815 2.13161 2.07624 2.01164 2.19522 2.09963 2.08222 2.10127 2.09224 2.10137 2.08957 2.11117 2.08173 2.09026 2.11059 2.08819 2.08438 2.10148 2.08222 2.09948 2.09364 2.08695 2.10260 1.97870 2.01708 2.28717 1.93728 1.94278 1.83617 1.91442 1.91259 1.91921 -0.00059 -3.13239 3.12039 -0.00854 3.13083 -0.02488 3.06028 -0.10153 -2.98910 0.14548 0.95740 -1.18039 3.02471 2.93497 -0.20011 -0.21669 2.93141 -3.08947 0.02751 0.06211 -3.10409 -0.01586 3.10944 0.01535 -3.11259 0.00906 -3.11724 3.14159 0.01530 3.12449 -0.01288 -0.00632 3.13950 -3.13655 -0.01569 -0.01202 3.10885 -0.00919 3.13911 3.12622 -0.00866 -3.14102 0.01280 0.00720 -3.12216 -3.13032 0.00978 0.00391 -3.13917 -0.00554 -3.13987 3.13187 -0.00246 0.00040 3.13607 -3.11980 0.01587 -0.00104 -3.14104 3.12819 -0.01181 0.00236 3.14131 -3.13775 0.00120 0.00862 -3.12706 -3.14027 0.00724 -0.00382 3.14044 3.13616 -0.00277</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000212 0.000045 0.009725 0.002619</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">-5.943199e-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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 9 9 10 11 11 12 12 14 14 15 15 16 16 17 18 18 19 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">7 13 13 20 10 21 20 9 20 25 8 13 8 11 12 10 14 15 16 22 17 23 18 24 19 26 17 27 28 19 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.8193 1.8459 1.7921 1.9682 1.4066 1.4653 1.2471 1.4297 1.3615 1.0578 1.4089 1.32 1.4324 1.4074 1.4137 1.4297 1.4155 1.4111 1.4141 1.0941 1.4091 1.0932 1.4132 1.0916 1.4143 1.0939 1.4206 1.0951 1.0952 1.4098 1.0947 1.0951 1.1066 1.1074 1.0999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">7 13 10 9 9 20 8 1 1 8 6 6 7 5 5 10 3 3 9 7 7 16 8 8 17 1 1 2 9 9 18 10 10 19 11 11 17 12 12 16 14 14 19 15 15 18 2 2 4 3 3 3 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 2 3 5 5 5 6 7 7 7 8 8 8 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 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">13 20 21 20 25 25 13 8 11 11 7 12 12 10 14 14 9 15 15 16 22 22 17 23 23 2 6 6 18 24 24 19 26 26 17 27 27 16 28 28 19 29 29 18 30 30 4 5 5 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">86.8786 106.5042 117.4368 124.2804 118.3062 117.4108 112.741 110.3539 128.0573 121.5865 114.7443 125.4461 119.8029 117.0736 123.9538 118.9715 115.1651 124.3493 120.4842 117.9272 121.5409 120.5314 118.786 119.0723 122.1306 118.9376 115.2746 125.7834 120.3032 119.3036 120.3896 119.8772 120.4002 119.7225 120.9597 119.2793 119.7597 120.9314 119.6471 119.4206 120.4043 119.3133 120.2823 119.9576 119.5785 120.4636 113.3895 115.5494 131.0497 110.9937 111.3184 105.2454 109.6798 109.5672 109.9468</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-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 =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">13 13 7 7 20 20 13 13 21 21 10 10 10 20 20 25 25 9 9 25 25 13 13 8 8 1 1 11 11 1 1 8 8 6 6 7 7 5 5 14 14 5 5 10 10 3 3 9 9 7 7 22 22 8 8 23 23 9 9 24 24 10 10 26 26 11 11 27 27 14 14 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">7 7 13 13 13 13 20 20 10 10 21 21 21 9 9 9 9 20 20 20 20 8 8 13 13 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">8 11 2 6 1 6 4 5 9 15 31 32 33 10 14 10 14 2 4 2 4 7 12 1 2 6 12 6 12 16 22 16 22 17 23 17 23 3 15 3 15 18 24 18 24 19 26 19 26 17 27 17 27 16 28 16 28 19 29 19 29 18 30 18 30 12 28 12 28 15 30 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">-0.0237 -179.4626 178.7602 -0.517 179.4865 -1.3191 175.2542 -5.8335 -171.3321 8.2317 54.9138 -67.5629 173.3641 168.0958 -11.5134 -12.5031 167.8877 -177.08 1.5961 3.514 -177.8099 -0.9368 178.1173 0.9162 -178.3041 0.5257 -178.5863 180.007 0.895 179.0103 -0.7404 -0.3721 179.8772 -179.7135 -0.8994 -0.7035 178.1107 -0.5548 179.863 179.0747 -0.5075 -179.9671 0.7164 0.4306 -178.8859 -179.323 0.5727 0.219 -179.8854 -0.3186 -179.8918 179.4347 -0.1385 0.027 179.6857 -178.7491 0.9096 -0.0677 -179.9843 179.2413 -0.6753 0.1508 179.9793 -179.7456 0.0829 0.498 -179.1614 -179.9307 0.4099 -0.2278 179.9452 179.6879</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.527843"
                                 y3="1.456404"
                                 z3="1.503092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.687644"
                                 y3="1.674485"
                                 z3="2.479108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.728581"
                                 y3="-0.815183"
                                 z3="-1.23304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.77069"
                                 y3="1.567747"
                                 z3="3.057643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.345162"
                                 y3="0.400901"
                                 z3="1.082187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.533696"
                                 y3="0.256893"
                                 z3="0.30209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.903825"
                                 y3="0.500521"
                                 z3="0.090709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.709626"
                                 y3="-0.073941"
                                 z3="-0.426566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.67783"
                                 y3="-0.032123"
                                 z3="0.764253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.883084"
                                 y3="-0.693609"
                                 z3="-0.486406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.137209"
                                 y3="0.272165"
                                 z3="-0.511003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.754658"
                                 y3="-0.89331"
                                 z3="-1.565279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.795231"
                                 y3="1.03214"
                                 z3="1.317889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.7749"
                                 y3="0.154494"
                                 z3="1.609154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.144676"
                                 y3="-1.149958"
                                 z3="-0.860802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.17003"
                                 y3="-0.5430"
                                 z3="-1.643704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.993167"
                                 y3="-1.117519"
                                 z3="-2.161819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.04402"
                                 y3="-0.30425"
                                 z3="1.227884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.227615"
                                 y3="-0.949616"
                                 z3="0.00804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.044893"
                                 y3="1.153394"
                                 z3="2.187413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.826326"
                                 y3="-1.46076"
                                 z3="-2.525256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="6.04959"
                                 y3="0.71362"
                                 z3="-0.112913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.839529"
                                 y3="-1.33454"
                                 z3="-1.956032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.650846"
                                 y3="0.662556"
                                 z3="2.573023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.609307"
                                 y3="0.1126"
                                 z3="0.402431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.302453"
                                 y3="-1.653954"
                                 z3="-1.809315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.121077"
                                 y3="-0.741013"
                                 z3="-2.137721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.057767"
                                 y3="-1.750469"
                                 z3="-3.047384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.887373"
                                 y3="-0.149056"
                                 z3="1.899355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.216279"
                                 y3="-1.304016"
                                 z3="-0.281536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.499206"
                                 y3="-0.899784"
                                 z3="-3.180575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.141009"
                                 y3="-2.501563"
                                 z3="-2.406037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.789142"
                                 y3="-1.398455"
                                 z3="-2.880382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                        </bondArray>
                        <formula concise="C15H12N2O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">304.3026999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12N2O2S2/c1-19-12-8-4-2-6-10(12)16-14(18)21-15-17-11-7-3-5-9-13(11)20-15/h2-9,16H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,17,19,16,14,12,15,11,9,8,10,7,20,13,5,6,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1/rA:33SSOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s1;s6s7;s5;s3s9;s7;s8;s1s2s6;s9;s10;s11;s12s16;s14;s15s18;s2s4s5;s3;s11;s12;s14;s5;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.011129 0.000000 6.346378 5.081007 0.000000 5.522995 2.527746 4.908166 0.000000 5.003741 2.775915 2.643132 2.333459 0.000000 2.618751 2.732175 3.761439 4.497819 2.986154 0.000000 1.746396 4.174501 5.933581 6.491671 5.342735 2.391976 0.000000 2.595191 3.948208 4.571381 5.908306 4.352369 1.422393 1.422565 0.000000 6.424327 4.144835 2.345940 2.939749 1.436870 4.246655 6.637436 5.517652 0.000000 7.048450 5.210781 1.380261 4.348728 2.454311 4.586189 6.915283 5.627253 1.429630 0.000000 2.837086 5.541290 6.988758 7.882438 6.676523 3.694139 1.391201 2.453585 7.924248 8.078269 0.000000 3.941303 5.217584 4.496212 6.921487 5.049018 2.510136 2.450642 1.403589 5.973298 5.743517 2.854186 0.000000 1.793389 1.728521 4.726213 4.003675 3.211866 1.304322 2.496950 2.258906 4.631138 5.302860 3.884743 3.597293 0.000000 7.418644 4.793901 3.633973 2.848203 2.498407 5.468098 7.835064 6.800398 1.397228 2.430223 9.161583 7.335533 5.646367 0.000000 8.440892 6.517959 2.467418 5.326907 3.744015 5.964516 8.270902 6.951822 2.458047 1.392854 9.396711 6.939954 6.692589 2.817625 0.000000 4.073907 6.481250 6.916181 8.644739 7.125248 4.201056 2.387551 2.784785 8.224850 8.137240 1.395916 2.441903 4.758295 9.543550 9.367234 0.000000 4.502575 6.345075 5.804519 8.226511 6.428603 3.742840 2.774873 2.397423 7.364929 7.090101 2.442386 1.392851 4.643310 8.728180 8.241249 1.408376 0.000000 8.755140 6.191359 4.160449 4.191310 3.768291 6.666208 9.055648 7.931537 2.426492 2.785684 10.344728 8.304705 6.969175 1.402312 2.426242 10.612721 9.686188 0.000000 9.202291 6.926931 3.715049 5.252383 4.248662 6.874406 9.246239 7.997217 2.813371 2.409739 10.449485 8.136042 7.413732 2.427551 1.402776 10.535873 9.474138 1.392201 0.000000 4.633576 1.832568 4.005274 1.206553 1.370376 3.317722 5.414076 4.736629 2.469275 3.733587 6.802676 5.719116 2.972722 2.963971 4.919929 7.495364 7.032419 4.363306 5.164057 0.000000 7.307842 6.418214 1.447807 6.351670 4.087902 4.715291 6.597312 5.186774 3.686046 2.421191 7.453259 4.714761 5.839520 4.847611 2.870845 7.111147 5.840925 5.077118 4.271724 5.445520 0.000000 3.085840 6.032603 8.005740 8.481671 7.497227 4.557864 2.165913 3.445866 8.803034 9.050550 1.088943 3.943117 4.499802 9.989932 10.390155 2.167035 3.432195 11.220605 11.399839 7.471050 8.519236 0.000000 4.754504 5.481928 3.677480 6.825972 4.731256 2.779444 3.437720 2.164589 5.431646 4.987351 3.942626 1.088500 4.040012 6.815393 6.086404 3.437488 2.174305 7.653892 7.345085 5.628307 3.711932 5.031566 0.000000 7.301269 4.455930 4.512752 2.142245 2.758121 5.674608 7.953690 7.070754 2.168176 3.433475 9.321670 7.783106 5.601045 1.096613 3.914106 9.850990 9.166151 2.164497 3.415324 2.679666 5.816338 10.065551 7.392222 0.000000 4.487012 2.904161 2.188223 3.242902 1.042434 2.150198 4.540486 3.425982 2.104910 2.571005 5.820848 4.024922 2.732292 3.388055 3.960889 6.165810 5.410299 4.530101 4.755272 2.111669 3.539484 6.705797 3.695045 3.776888 0.000000 9.053171 7.373611 2.767751 6.362111 4.618310 6.493843 8.694530 7.319678 3.448621 2.164939 9.721253 7.102179 7.360452 3.903169 1.085625 9.538846 8.320417 3.405319 2.157498 5.870838 2.584782 10.753975 6.152032 4.999570 4.653156 0.000000 4.980866 7.528076 7.901967 9.726364 8.210755 5.290799 3.379869 3.874408 9.292187 9.154453 2.154237 3.418137 5.813627 10.619386 10.352944 1.089841 2.161097 11.669509 11.551650 8.581765 7.989332 2.494176 4.326308 10.938537 7.244246 10.468586 0.000000 5.592109 7.323261 6.135831 9.069334 7.132559 4.649668 3.865007 3.390710 7.927771 7.473351 3.418987 2.151616 5.649566 9.309291 8.510101 2.159960 1.090424 10.159330 9.807920 7.865918 5.914313 4.318589 2.506916 9.840446 6.095394 8.451947 2.470574 0.000000 9.559331 6.847793 5.248921 4.608267 4.647784 7.601863 9.978011 8.906399 3.406361 3.874809 11.292859 9.340359 7.794596 2.153811 3.414274 11.617858 10.726422 1.089129 2.157139 5.022844 6.147345 12.136083 8.716329 2.472771 5.492470 4.304756 12.682715 11.222324 0.000000 10.283615 8.009793 4.613432 6.257827 5.338002 7.927116 10.286468 9.011432 3.902820 3.394813 11.464671 9.071625 8.497063 3.415010 2.156576 11.492723 10.382824 2.156866 1.089454 6.235207 4.932599 12.431847 8.228056 4.312466 5.823465 2.473721 12.488905 10.649190 2.489658 0.000000 7.988346 6.986765 2.096166 6.747948 4.603774 5.452628 7.325364 5.949665 4.043069 2.729179 8.174039 5.496573 6.512350 5.067583 2.855084 7.829843 6.575422 5.124963 4.196899 5.928395 1.094031 9.224724 4.529143 6.072155 4.175473 2.387640 8.684586 6.613267 6.152151 4.731222 0.000000 7.942460 7.021773 2.095208 6.822626 4.607101 5.333525 7.196268 5.774107 4.054263 2.739408 8.016058 5.221198 6.469055 5.083896 2.868670 7.607129 6.293118 5.144029 4.214670 5.971596 1.093851 9.092950 4.172425 6.089523 4.131277 2.397156 8.451840 6.276965 6.173000 4.749258 1.814913 0.000000 6.782435 6.352007 1.984058 6.709838 4.387345 4.273626 5.870045 4.474028 4.326358 3.257687 6.597466 3.813553 5.496568 5.610912 3.924291 6.145967 4.844145 6.014908 5.314554 5.679779 1.098065 7.673852 2.787188 6.494362 3.618354 3.681823 6.981039 4.862544 7.099214 6.018034 1.806407 1.808147 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4576207 0.1529802 0.1150977</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-14.02418 -10.03945 -9.99705 -9.97245 -9.96196 -9.95767 -9.95606 -9.95216 -9.92785 -9.92201 -9.92083 -9.91906 -9.91057 -9.90631 -9.90173 -9.89996 -7.73586 -7.72321 -5.75789 -5.75288 -5.74692 -5.74647 -5.73907 -5.73308 -1.01236 -0.99668 -0.91952 -0.87656 -0.80276 -0.78421 -0.76448 -0.74898 -0.70313 -0.69374 -0.68886 -0.67073 -0.64491 -0.59844 -0.57676 -0.56340 -0.55439 -0.54173 -0.52372 -0.50407 -0.48329 -0.46760 -0.45757 -0.45326 -0.43572 -0.43242 -0.41620 -0.41461 -0.41312 -0.40979 -0.40037 -0.39726 -0.38229 -0.38179 -0.36688 -0.35604 -0.34334 -0.33990 -0.33550 -0.32362 -0.32001 -0.31571 -0.29649 -0.29028 -0.28758 -0.28395 -0.26601 -0.25353 -0.24161 -0.22543 -0.22079 -0.21211 -0.19157</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.07666 -0.04976 -0.04786 -0.02821 -0.02282 -0.01845 -0.01363 0.00264 0.02686 0.03389 0.06884 0.09040 0.09434 0.09542 0.11045 0.11355 0.12041 0.12356 0.12687 0.13472 0.14076 0.14354 0.16215 0.16445 0.17311 0.18255 0.18822 0.19460 0.20603 0.21296 0.21718 0.21915 0.24149 0.24820 0.24874 0.25400 0.25904 0.26507 0.27007 0.28009 0.28405 0.29159 0.29774 0.30169 0.30323 0.31825 0.31992 0.32109 0.32930 0.34400 0.34484 0.34837 0.35179 0.35504 0.35992 0.36498 0.37512 0.37771 0.38937 0.39232 0.39521 0.39752 0.39860 0.40683 0.41097 0.41472 0.41956 0.42614 0.42826 0.43552 0.44399 0.45526 0.48432 0.48634 0.49494 0.49785 0.50556 0.52418 0.52701 0.54889 0.56333 0.57753 0.58557 0.59578 0.60782 0.61222 0.61461 0.61624 0.61696 0.62827 0.63788 0.63871 0.64637 0.67396 0.69276 0.70152 0.71465 0.73183 0.73876 0.74584 0.77624 0.79631 0.81036 0.82344 0.83991 0.85498 0.87925 0.89412 0.91012 0.92914 0.93031 0.93765 0.96801 0.97773 0.98538 0.99049 1.01738 1.02350 1.03790 1.04975 1.05384 1.09108 1.11970 1.12527 1.12979 1.14331 1.17258 1.20125 1.21783 1.27483 1.29331 1.31456 1.40778 1.43355 1.44736 1.47155 1.50971 1.66896 1.79120 5.07297 5.08887 5.09999 5.13267 5.21675 5.28089 7.43086 7.56182 22.27193 22.29367 22.40500 22.44485 22.51105 22.52496 22.55152 22.56048 22.58691 22.63578 22.66092 22.67241 22.67509 22.77643 22.78988 31.50498 31.53706 41.52215 41.55400 191.69694 191.85390</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="250">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                             rows="250">0.74106 1.22731 0.97824 1.00627 1.09188 0.84460 1.79255 1.80425 1.79989 0.21090 0.20938 0.20992 0.63535 0.78146 0.72764 0.33686 0.70529 0.53789 0.74108 1.22727 0.97873 1.00548 1.10004 0.79396 1.79026 1.80521 1.80100 0.21094 0.20930 0.20982 0.61105 0.79291 0.74166 0.24979 0.77766 0.63605 1.13225 0.85944 0.93783 0.89561 1.13985 1.26630 1.05276 0.35396 0.43477 0.22466 1.13245 0.85921 0.97483 0.83950 1.19008 1.10732 1.11331 0.32081 0.35610 0.27853 1.15912 0.83112 0.82083 0.75278 0.99631 1.09391 1.03369 0.19416 0.33157 0.19167 1.15966 0.83039 0.87327 0.75418 1.08703 0.93710 0.92728 0.28863 0.16970 0.01208 1.17429 0.81388 0.74451 0.65181 0.95981 0.84035 0.84440 0.05980 0.19204 0.10403 1.17437 0.81395 0.77015 0.28899 0.83338 0.86766 0.89363 0.02427 0.03756 -0.08089 1.17431 0.81403 0.76026 0.31729 0.83156 0.85133 0.91292 -0.08775 0.15302 -0.04264 1.17437 0.81389 0.77245 0.29865 0.84106 0.86476 0.85825 0.03272 0.15416 0.00017 1.17433 0.81409 0.75090 0.53007 0.92732 0.83606 0.87464 0.11148 0.16333 0.08412 1.17435 0.81406 0.75408 0.52852 0.94601 0.82266 0.86413 0.11929 0.18936 0.12841 1.17439 0.81400 0.77440 0.65363 0.86597 0.85585 0.88757 0.14609 0.22124 0.14206 1.17433 0.81406 0.75186 0.53955 0.90426 0.81250 0.92184 0.00182 0.21291 0.17761 1.17427 0.81412 0.74724 0.50719 0.90241 0.83850 0.92040 0.00953 0.25177 0.16994 1.17439 0.81415 0.75615 0.52019 0.93704 0.81572 0.86587 0.10892 0.14841 0.09828 1.17438 0.81415 0.75608 0.50788 0.91008 0.82781 0.88413 -0.05744 0.20724 0.18187 1.17435 0.81412 0.75172 0.52979 0.92634 0.80530 0.89943 0.09408 0.18349 0.07745 1.17437 0.81412 0.75350 0.52502 0.92878 0.80316 0.89152 0.12380 0.19651 0.03086 1.17441 0.81420 0.78833 0.38821 0.86504 0.82202 0.85963 0.09155 0.16800 0.14236 1.17433 0.81425 0.75154 0.68389 0.98608 0.92236 0.74049 0.22014 0.15698 0.07952 0.51595 0.23179 0.51542 0.23466 0.50536 0.19473 0.45852 0.10595 0.51862 0.23532 0.51728 0.24624 0.51753 0.24799 0.51803 0.24893 0.51855 0.25224 0.51607 0.25305 0.51626 0.25475 0.51443 0.24758</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1408 -3.0604 -5.3760</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.2903</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-113.6831 -139.3538 -135.7702</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.8798 3.2351 3.5286</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.9193 -9.7515 -6.1678 5.8798 3.2351 3.5286</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-31.7876 -73.4322 -205.0538 -24.9388 -42.0157 -80.2305 -25.1054 -63.1589 -72.7851 4.6984</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7620.8346 -1061.6103 -2390.9727 -244.4905 138.2502 -391.3351 -619.5137 351.1786 -626.7543 -1690.7555 -1756.0116 -573.1494 -98.9863 142.4817 -127.6544</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="3.535109"
                                 y3="1.702917"
                                 z3="1.327716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.694794"
                                 y3="2.060386"
                                 z3="2.6024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.362141"
                                 y3="-0.585933"
                                 z3="-1.186424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.942772"
                                 y3="1.751694"
                                 z3="3.17336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.276044"
                                 y3="0.543442"
                                 z3="1.240889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.352211"
                                 y3="0.370644"
                                 z3="0.496951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.683006"
                                 y3="0.500045"
                                 z3="-0.029159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.410821"
                                 y3="-0.096706"
                                 z3="-0.306792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.523323"
                                 y3="-0.021783"
                                 z3="0.830069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.567534"
                                 y3="-0.630379"
                                 z3="-0.462921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.838844"
                                 y3="0.139175"
                                 z3="-0.746557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.303059"
                                 y3="-1.086633"
                                 z3="-1.310319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.741505"
                                 y3="1.270075"
                                 z3="1.381168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.697948"
                                 y3="-0.003311"
                                 z3="1.61967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.761121"
                                 y3="-1.212977"
                                 z3="-0.939436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.712521"
                                 y3="-0.844521"
                                 z3="-1.75461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.458587"
                                 y3="-1.453383"
                                 z3="-2.028525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.890995"
                                 y3="-0.586862"
                                 z3="1.136778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.924939"
                                 y3="-1.19207"
                                 z3="-0.136106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.120982"
                                 y3="1.353694"
                                 z3="2.32396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.398693"
                                 y3="-1.017058"
                                 z3="-2.586395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.809814"
                                 y3="0.596902"
                                 z3="-0.53521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.332634"
                                 y3="-1.556435"
                                 z3="-1.491012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.675167"
                                 y3="0.476098"
                                 z3="2.600092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.411274"
                                 y3="0.314182"
                                 z3="0.676423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.7929"
                                 y3="-1.679882"
                                 z3="-1.928128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.598072"
                                 y3="-1.143342"
                                 z3="-2.325288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.392235"
                                 y3="-2.222461"
                                 z3="-2.805498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.790029"
                                 y3="-0.56316"
                                 z3="1.760885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.848677"
                                 y3="-1.64535"
                                 z3="-0.510896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.162623"
                                 y3="-0.453412"
                                 z3="-3.154988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.598984"
                                 y3="-2.103081"
                                 z3="-2.668088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.399563"
                                 y3="-0.788716"
                                 z3="-2.985508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                        </bondArray>
                        <formula concise="C15H12N2O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">304.3026999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12N2O2S2/c1-19-12-8-4-2-6-10(12)16-14(18)21-15-17-11-7-3-5-9-13(11)20-15/h2-9,16H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,17,19,16,14,12,15,11,9,8,10,7,20,13,5,6,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1/rA:33SSOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s1;s6s7;s5;s3s9;s7;s8;s1s2s6;s9;s10;s11;s12s16;s14;s15s18;s2s4s5;s3;s11;s12;s14;s5;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.133687 0.000000 5.961778 5.058574 0.000000 5.780654 2.716255 4.980899 0.000000 4.949657 2.835318 2.678572 2.374625 0.000000 2.688897 2.778550 3.334142 4.464009 2.736974 0.000000 1.819308 4.276584 5.288868 6.593340 5.119285 2.392935 0.000000 2.678485 4.007641 3.904912 5.872122 4.049454 1.408926 1.432357 0.000000 6.318769 4.222897 2.394338 2.995542 1.429671 3.909569 6.287217 5.063975 0.000000 6.774430 5.222948 1.406558 4.391712 2.439010 4.157861 6.366731 5.009312 1.429743 0.000000 2.906479 5.663896 6.258713 7.997268 6.442455 3.708976 1.407427 2.478776 7.530815 7.451651 0.000000 4.032217 5.272534 3.701316 6.796070 4.687834 2.508783 2.462352 1.413731 5.386013 4.964769 2.872393 0.000000 1.845866 1.792095 4.435078 4.125265 3.106972 1.319987 2.520196 2.272725 4.490142 5.057688 3.924239 3.621259 0.000000 7.437309 4.951846 3.697244 2.928248 2.511581 5.186950 7.579610 6.406016 1.415470 2.451170 8.859806 6.765391 5.591606 0.000000 8.177860 6.566177 2.491845 5.386164 3.743586 5.542313 7.692729 6.303901 2.466219 1.411077 8.707751 6.076824 6.467585 2.831309 0.000000 4.168510 6.600314 6.106654 8.678603 6.838301 4.223486 2.417632 2.820147 7.727542 7.396859 1.414138 2.462016 4.809527 9.101066 8.520733 0.000000 4.607867 6.436660 4.970013 8.155171 6.090411 3.760575 2.804231 2.429558 6.782646 6.280334 2.466738 1.409103 4.689520 8.162600 7.305347 1.420596 0.000000 8.733772 6.352716 4.224935 4.278846 3.788971 6.348529 8.720910 7.459267 2.453417 2.821241 9.936994 7.615279 6.891879 1.413180 2.445261 10.032648 8.971372 0.000000 9.060691 7.046934 3.763522 5.339628 4.268788 6.499649 8.773334 7.419051 2.840919 2.445334 9.873010 7.323513 7.266757 2.449776 1.414301 9.778598 8.598432 1.409845 0.000000 4.774268 1.968244 4.017848 1.247086 1.361468 3.228162 5.417027 4.636609 2.467835 3.714265 6.813417 5.557629 3.014910 2.996371 4.920151 7.449606 6.913483 4.403198 5.196434 0.000000 6.860097 6.385682 1.465306 6.413796 4.135009 4.358923 5.887675 4.533876 3.731968 2.454558 6.605206 3.916143 5.552781 4.899514 2.886507 6.169973 4.908642 5.122817 4.297552 5.459777 0.000000 3.141345 6.176554 7.297953 8.671196 7.305256 4.581133 2.188329 3.476553 8.466873 8.467078 1.094058 3.966411 4.547175 9.767360 9.748942 2.183732 3.458602 10.895144 10.890116 7.535484 7.666472 0.000000 4.839370 5.499478 2.880358 6.590021 4.321801 2.768757 3.448243 2.166951 4.755100 4.138341 3.965201 1.093201 4.050402 6.115169 5.135031 3.464094 2.195272 6.824874 6.412936 5.389164 2.991811 5.059206 0.000000 7.423752 4.648282 4.562423 2.226426 2.758217 5.450583 7.813849 6.768849 2.169703 3.439940 9.154341 7.312498 5.608611 1.091595 3.922834 9.542577 8.719945 2.179314 3.439694 2.714827 5.857601 9.990474 6.778377 0.000000 4.233995 2.825244 2.276961 3.262916 1.057832 1.773493 4.158788 3.016581 2.144115 2.615293 5.442357 3.643766 2.458629 3.434056 4.020533 5.788419 5.041513 4.592570 4.827231 2.073318 3.659668 6.344283 3.352342 3.792059 0.000000 8.703078 7.392881 2.766846 6.420582 4.617403 6.046308 8.015444 6.604645 3.459591 2.179406 8.900118 6.155839 7.091074 3.925147 1.093856 8.548107 7.255718 3.434262 2.175044 5.867025 2.569996 9.966749 5.145620 5.016661 4.711196 0.000000 5.069659 7.654287 7.074764 9.771422 7.925675 5.318319 3.411804 3.915143 8.784716 8.390987 2.171098 3.448259 5.868177 10.162596 9.461497 1.095065 2.182107 11.059661 10.748425 8.543791 7.002774 2.505526 4.365848 10.624260 6.873637 9.414668 0.000000 5.701970 7.407046 5.282397 8.944437 6.768773 4.668196 3.899314 3.424258 7.283829 6.598579 3.450977 2.170707 5.696568 8.647395 7.461350 2.178587 1.095249 9.318188 8.795609 7.711637 4.945098 4.352896 2.532473 9.297892 5.746739 7.258811 2.502163 0.000000 9.606296 7.045854 5.319148 4.706912 4.676647 7.313078 9.699126 8.470348 3.439604 3.915904 10.943194 8.672046 7.760731 2.170293 3.439544 11.078873 10.034392 1.094684 2.177725 5.078521 6.195861 11.881673 7.892639 2.501393 5.556688 4.341015 12.112896 10.388412 0.000000 10.131477 8.138925 4.659153 6.353719 5.363631 7.545381 9.782013 8.405906 3.936005 3.434875 10.838043 8.209874 8.348082 3.444015 2.174507 10.664289 9.432137 2.179996 1.095090 6.275490 4.950233 11.872182 7.248431 4.347751 5.900410 2.497190 11.600521 9.539010 2.517055 0.000000 7.563632 6.901559 2.129219 6.705133 4.593852 5.135152 6.697109 5.399615 4.024560 2.728094 7.427802 4.872996 6.228108 5.035591 2.835631 7.027207 5.819524 5.087345 4.158083 5.862552 1.106609 8.457313 4.025207 6.022684 4.282071 2.380592 7.835355 5.840216 6.110313 4.690302 0.000000 7.537306 7.097458 2.133814 7.007139 4.731646 4.984610 6.452878 5.067523 4.174124 2.823067 7.082770 4.254719 6.239673 5.215320 2.907810 6.500270 5.139083 5.254833 4.278183 6.090839 1.107356 8.168804 3.206043 6.222252 4.294131 2.353701 7.268853 4.994537 6.289040 4.787785 1.810019 0.000000 6.347739 6.367081 2.050459 6.838628 4.517222 4.066983 5.202719 3.943686 4.433641 3.329958 5.771898 3.193616 5.281160 5.718730 3.958090 5.258482 4.030251 6.099750 5.362911 5.770686 1.099860 6.817644 2.413176 6.597595 3.824429 3.664282 6.044277 4.057803 7.185836 6.045690 1.802646 1.807462 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4146939 0.1719026 0.1233660</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= 239 239 239 239 239 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 12561 NPrTT= 63310 LenC2= 10628 LenP2D= 33065.</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= 250 RedAO= T EigKep= 6.22D-04 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 241 241 241 241 241 MxSgAt= 33 MxSgA2= 33.</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">-1633.17974251032</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1632.68304110828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.496701402048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.43759721342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.754556105146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.51751667959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079919466169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.60304538538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085528705792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.61734205340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014296668021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.61987293872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002530885319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.62016614828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000293209559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.62024920840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083060115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.62025203827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002829878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.62030829005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056251777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.62030758878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000701275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.62030861556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001026783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.62030875249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000136934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.62030881413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.62030881699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.62030881718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.62030881723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.62030881721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</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">-1633.62030882</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">1.628615191967e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.467641983322e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.393487632079e+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=500326616.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209116 IEndB=      209116 NGot=   939524096 MDV=   447103981</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103981 LenY=   447041040</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=  31375 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">4.48820369e-01 -1.20406313e+00 -2.11506170e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">16 16 8 8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020499080 0.026129170 0.031446783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012808688 0.021577040 0.026433762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009665331 0.002087395 0.000502447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049793150 0.022233949 0.049408948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005576723 -0.006262793 -0.009601614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004516869 -0.014945415 -0.020529487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007725477 -0.008665968 -0.010118805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017460763 -0.000169324 0.003717657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008037269 0.001423758 -0.000233685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007441350 0.007725742 0.013198863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010511571 0.004653127 0.003962939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007251190 -0.000329530 0.001020347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006537125 -0.008132372 -0.013346008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002964256 0.006818658 0.015523166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002689856 -0.002656558 -0.004202761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007780137 -0.003593746 -0.006815794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002938879 -0.006700115 -0.009958354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006007388 0.002166390 0.006807014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010307925 -0.004609377 -0.004986994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022678673 -0.029116058 -0.051088469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013619270 0.004161075 0.002476739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003363063 0.001148637 0.000846013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003259978 -0.001173824 -0.000674792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000496522 -0.001725569 -0.004175792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002509780 0.004035164 0.005762697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000061793 -0.002505220 -0.005017943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003360658 -0.000327449 -0.001227896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000160119 -0.001958848 -0.002722579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002970821 0.000427433 0.002217028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003649436 -0.001315512 -0.001091489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004641253 0.001126993 -0.006831527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002818662 -0.007650405 -0.002913186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000711976 -0.003876449 -0.007787227</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051088469</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012945636</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">-1633.64078232705</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.64081741150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035084444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.64081318261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004228889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.64081853588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005353272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.64081861722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.64081867022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.64081867633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.64081867648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.64081867656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.64081867663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</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">-1633.64081868</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">1.627509749775e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.480078877988e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.400412951253e+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=500326616.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209116 IEndB=      209116 NGot=   939524096 MDV=   447103981</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103981 LenY=   447041040</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=  31375 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="250">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="250">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="250">-88.137107 -88.119750 -18.807813 -18.773102 -14.047295 -14.031874 -10.041006 -10.007424 -9.976087 -9.964433 -9.964247 -9.960520 -9.960371 -9.933655 -9.926888 -9.926691 -9.925504 -9.915609 -9.912317 -9.908196 -9.906678 -7.738111 -7.720693 -5.760269 -5.756038 -5.748736 -5.744256 -5.737837 -5.730798 -0.986606 -0.982301 -0.914698 -0.875844 -0.795972 -0.779583 -0.751933 -0.732091 -0.699077 -0.690260 -0.686138 -0.665788 -0.643901 -0.594825 -0.574700 -0.560538 -0.555074 -0.533380 -0.521722 -0.503169 -0.477986 -0.462454 -0.453886 -0.449838 -0.430125 -0.427502 -0.416401 -0.413821 -0.407223 -0.404384 -0.396967 -0.392822 -0.381985 -0.380155 -0.369828 -0.349351 -0.344235 -0.342575 -0.331299 -0.328159 -0.322022 -0.319107 -0.297521 -0.285791 -0.285394 -0.280154 -0.263299 -0.261253 -0.240341 -0.227734 -0.220593 -0.212847 -0.193843 -0.083307 -0.056756 -0.055237 -0.045932 -0.040046 -0.034095 -0.024209 -0.006188 0.001539 0.026332 0.068426 0.069036 0.085885 0.089750 0.100905 0.106196 0.113925 0.125811 0.128504 0.131901 0.137838 0.145124 0.152936 0.159029 0.170283 0.177191 0.180764 0.182932 0.200522 0.210877 0.221557 0.230900 0.237488 0.243935 0.251779 0.254373 0.258486 0.263849 0.270378 0.275426 0.284117 0.287147 0.297952 0.299735 0.307205 0.314175 0.320441 0.329127 0.335569 0.337637 0.341890 0.344967 0.350586 0.355354 0.358721 0.362959 0.370666 0.378193 0.383621 0.389652 0.393156 0.394806 0.396540 0.403907 0.405861 0.412005 0.414545 0.422199 0.424853 0.433602 0.444312 0.455668 0.469670 0.483415 0.493270 0.497871 0.501966 0.514098 0.517010 0.525762 0.553341 0.571841 0.581974 0.589685 0.596341 0.602512 0.607500 0.609237 0.620583 0.623500 0.627116 0.639925 0.657000 0.669387 0.681972 0.697554 0.703518 0.714931 0.740382 0.766403 0.786294 0.801200 0.815602 0.826558 0.846428 0.868121 0.890503 0.899653 0.903508 0.923341 0.926628 0.943089 0.962973 0.976579 0.994777 0.999367 1.013795 1.020196 1.024495 1.060978 1.065945 1.092999 1.128519 1.132077 1.142690 1.157646 1.170410 1.207042 1.214450 1.279453 1.299164 1.318436 1.425776 1.434274 1.449064 1.484019 1.511162 1.661812 1.790687 5.070547 5.085620 5.097703 5.123639 5.191703 5.254016 7.401954 7.534703 22.265007 22.283300 22.394927 22.431807 22.504497 22.521531 22.544550 22.555707 22.579561 22.628329 22.651621 22.659312 22.668580 22.760263 22.770111 31.515454 31.530276 41.516019 41.550352 191.657624 191.814247</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="250">121.095852 121.095759 29.116494 29.116807 22.043767 22.045021 15.958027 15.954816 15.955773 15.958190 15.954326 15.955967 15.953410 15.955390 15.956382 15.954469 15.956201 15.954673 15.955902 15.954527 15.955733 18.392863 18.392873 17.454814 17.459985 17.472060 17.451963 17.462114 17.472566 2.527058 2.568678 1.859392 2.103197 1.594917 1.594078 2.096971 1.941054 1.698522 1.781879 1.692055 1.992385 1.693424 1.684495 1.703743 1.578775 1.551575 1.618939 1.648721 1.461559 1.595739 1.701638 1.414739 1.520002 1.422616 1.176945 1.348772 1.543962 1.415833 1.255413 1.381620 1.355523 1.436487 2.108693 1.715432 1.217577 1.466224 1.460437 1.183947 1.978091 1.474574 1.703070 2.022041 1.481631 1.649594 1.579113 1.502074 2.050766 2.394619 1.514596 1.443920 1.714314 1.726736 1.764591 1.737849 1.532581 2.603250 2.077588 1.595555 1.746556 2.118068 2.438547 1.958710 1.996519 1.781364 1.711853 1.606790 1.427760 1.791776 1.218376 1.248971 1.258670 1.280036 1.401376 1.591177 1.466895 1.558342 1.683961 1.868045 1.624987 1.784621 1.448664 1.375309 1.344098 1.157842 1.338737 1.315280 1.287772 1.390386 1.564877 1.685544 1.688183 1.672706 1.355737 2.073699 1.343589 1.740586 1.639378 1.930531 1.465246 1.571639 1.880720 1.718095 1.853934 1.606901 1.594314 2.023824 1.546010 1.823439 1.602712 1.867887 1.805138 1.952879 1.890142 1.720477 1.622081 2.213315 1.869504 2.064359 1.959682 2.121301 1.951668 2.081537 2.111586 2.067328 2.189274 2.512658 1.718269 2.648366 1.870885 2.143431 2.367931 3.033798 2.282832 2.528883 2.249107 2.640743 3.046360 2.599342 2.163883 2.886285 2.191670 2.190139 2.469936 1.941666 2.290231 2.406051 2.752834 2.785519 2.501811 2.640786 2.635858 2.499380 2.469165 2.589266 2.645083 2.628595 2.699459 2.825354 2.837275 2.911132 2.862610 2.878102 2.880986 2.886655 2.833310 2.970257 2.995413 2.799857 2.855239 2.987113 2.762407 2.707387 2.713135 2.850155 2.620824 3.058216 2.756924 3.135939 2.830170 2.660885 2.800654 2.845762 2.837747 2.909559 3.062875 3.845437 2.979825 3.918802 3.361829 5.010081 5.428415 13.838221 13.885660 13.835566 13.875264 13.876010 13.873057 29.774755 29.854675 57.409269 57.408555 57.397080 57.402002 57.392159 57.407258 57.408867 57.404679 57.405868 57.394578 57.397018 57.395071 57.397448 57.382640 57.382076 80.071578 80.069418 105.845765 105.841061 495.248441 495.418995</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.627509749775D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4488S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jan  9 12:24:22 2018</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">S S O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.359255 0.317792 -0.297428 -0.172137 -0.405178 -0.039325 -0.384927 0.376934 0.315669 0.189515 -0.266356 -0.340871 -0.535207 -0.310745 -0.335379 -0.239105 -0.206175 -0.256072 -0.241648 -0.113765 -0.529579 0.252254 0.249919 0.299906 0.435528 0.246065 0.236474 0.234481 0.233040 0.229205 0.230882 0.228987 0.237989</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="77">-14.03187 -10.04101 -10.00742 -9.97609 -9.96443 -9.96425 -9.96052 -9.96037 -9.93366 -9.92689 -9.92669 -9.92550 -9.91561 -9.91232 -9.90820 -9.90668 -7.73811 -7.72069 -5.76027 -5.75604 -5.74874 -5.74426 -5.73784 -5.73080 -0.98661 -0.98230 -0.91470 -0.87584 -0.79597 -0.77958 -0.75193 -0.73209 -0.69908 -0.69026 -0.68614 -0.66579 -0.64390 -0.59483 -0.57470 -0.56054 -0.55507 -0.53338 -0.52172 -0.50317 -0.47799 -0.46245 -0.45389 -0.44984 -0.43013 -0.42750 -0.41640 -0.41382 -0.40722 -0.40438 -0.39697 -0.39282 -0.38199 -0.38016 -0.36983 -0.34935 -0.34423 -0.34257 -0.33130 -0.32816 -0.32202 -0.31911 -0.29752 -0.28579 -0.28539 -0.28015 -0.26330 -0.26125 -0.24034 -0.22773 -0.22059 -0.21285 -0.19384</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.08331 -0.05676 -0.05524 -0.04593 -0.04005 -0.03409 -0.02421 -0.00619 0.00154 0.02633 0.06843 0.06904 0.08588 0.08975 0.10090 0.10620 0.11392 0.12581 0.12850 0.13190 0.13784 0.14512 0.15294 0.15903 0.17028 0.17719 0.18076 0.18293 0.20052 0.21088 0.22156 0.23090 0.23749 0.24394 0.25178 0.25437 0.25849 0.26385 0.27038 0.27543 0.28412 0.28715 0.29795 0.29974 0.30721 0.31418 0.32044 0.32913 0.33557 0.33764 0.34189 0.34497 0.35059 0.35535 0.35872 0.36296 0.37067 0.37819 0.38362 0.38965 0.39316 0.39481 0.39654 0.40391 0.40586 0.41201 0.41455 0.42220 0.42485 0.43360 0.44431 0.45567 0.46967 0.48342 0.49327 0.49787 0.50197 0.51410 0.51701 0.52576 0.55334 0.57184 0.58197 0.58968 0.59634 0.60251 0.60750 0.60924 0.62058 0.62350 0.62712 0.63992 0.65700 0.66939 0.68197 0.69755 0.70352 0.71493 0.74038 0.76640 0.78629 0.80120 0.81560 0.82656 0.84643 0.86812 0.89050 0.89965 0.90351 0.92334 0.92663 0.94309 0.96297 0.97658 0.99478 0.99937 1.01380 1.02020 1.02449 1.06098 1.06594 1.09300 1.12852 1.13208 1.14269 1.15765 1.17041 1.20704 1.21445 1.27945 1.29916 1.31844 1.42578 1.43427 1.44906 1.48402 1.51116 1.66181 1.79069 5.07055 5.08562 5.09770 5.12364 5.19170 5.25402 7.40195 7.53470 22.26501 22.28330 22.39493 22.43181 22.50450 22.52153 22.54455 22.55571 22.57956 22.62833 22.65162 22.65931 22.66858 22.76026 22.77011 31.51545 31.53028 41.51602 41.55035 191.65762 191.81425</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="250">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="250">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="250">-88.13711 -88.11975 -18.80781 -18.77310 -14.04730 -14.03187 -10.04101 -10.00742 -9.97609 -9.96443 -9.96425 -9.96052 -9.96037 -9.93366 -9.92689 -9.92669 -9.92550 -9.91561 -9.91232 -9.90820 -9.90668 -7.73811 -7.72069 -5.76027 -5.75604 -5.74874 -5.74426 -5.73784 -5.73080 -0.98661 -0.98230 -0.91470 -0.87584 -0.79597 -0.77958 -0.75193 -0.73209 -0.69908 -0.69026 -0.68614 -0.66579 -0.64390 -0.59483 -0.57470 -0.56054 -0.55507 -0.53338 -0.52172 -0.50317 -0.47799 -0.46245 -0.45389 -0.44984 -0.43013 -0.42750 -0.41640 -0.41382 -0.40722 -0.40438 -0.39697 -0.39282 -0.38199 -0.38016 -0.36983 -0.34935 -0.34423 -0.34257 -0.33130 -0.32816 -0.32202 -0.31911 -0.29752 -0.28579 -0.28539 -0.28015 -0.26330 -0.26125 -0.24034 -0.22773 -0.22059 -0.21285 -0.19384 -0.08331 -0.05676 -0.05524 -0.04593 -0.04005 -0.03409 -0.02421 -0.00619 0.00154 0.02633 0.06843 0.06904 0.08588 0.08975 0.10090 0.10620 0.11392 0.12581 0.12850 0.13190 0.13784 0.14512 0.15294 0.15903 0.17028 0.17719 0.18076 0.18293 0.20052 0.21088 0.22156 0.23090 0.23749 0.24394 0.25178 0.25437 0.25849 0.26385 0.27038 0.27543 0.28412 0.28715 0.29795 0.29974 0.30721 0.31418 0.32044 0.32913 0.33557 0.33764 0.34189 0.34497 0.35059 0.35535 0.35872 0.36296 0.37067 0.37819 0.38362 0.38965 0.39316 0.39481 0.39654 0.40391 0.40586 0.41201 0.41455 0.42220 0.42485 0.43360 0.44431 0.45567 0.46967 0.48342 0.49327 0.49787 0.50197 0.51410 0.51701 0.52576 0.55334 0.57184 0.58197 0.58968 0.59634 0.60251 0.60750 0.60924 0.62058 0.62350 0.62712 0.63992 0.65700 0.66939 0.68197 0.69755 0.70352 0.71493 0.74038 0.76640 0.78629 0.80120 0.81560 0.82656 0.84643 0.86812 0.89050 0.89965 0.90351 0.92334 0.92663 0.94309 0.96297 0.97658 0.99478 0.99937 1.01380 1.02020 1.02449 1.06098 1.06594 1.09300 1.12852 1.13208 1.14269 1.15765 1.17041 1.20704 1.21445 1.27945 1.29916 1.31844 1.42578 1.43427 1.44906 1.48402 1.51116 1.66181 1.79069 5.07055 5.08562 5.09770 5.12364 5.19170 5.25402 7.40195 7.53470 22.26501 22.28330 22.39493 22.43181 22.50450 22.52153 22.54455 22.55571 22.57956 22.62833 22.65162 22.65931 22.66858 22.76026 22.77011 31.51545 31.53028 41.51602 41.55035 191.65762 191.81425</array>
                        <matrix cols="250"
                                dataType="xsd:double"
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">S S O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.308845 0.228463 -0.299592 -0.189642 -0.398451 -0.116363 -0.378612 0.439814 0.319402 0.185766 -0.278262 -0.334240 -0.445320 -0.317087 -0.318070 -0.238457 -0.207946 -0.242465 -0.246706 -0.072464 -0.544092 0.249167 0.262179 0.294264 0.467916 0.241021 0.234237 0.232743 0.230351 0.227648 0.234104 0.222945 0.248904</array>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.63662294e-01 -1.28496236e+00 -2.24276355e+00</array>
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6746.4998 -1349.6675 -2482.8998 -218.3054 121.5016 -394.1104 -694.6877 382.4168 -721.2880 -1542.7698 -1623.9084 -636.0558 -157.7274 140.7493 -112.1239</array>
                  </list>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1633.6408187</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.747E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.723E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.1177098,-7.0440328,-4.073677,4.5122625,1.9016471,1.5929892</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H12N2O2S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5636623 -1.2849624 -2.2427636</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="3.53510871"
                        y3="1.7029175"
                        z3="1.32771591">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000050682 -0.000084212 -0.000058235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000021793 0.000054174 0.000059998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000093567 -0.000038388 0.000001564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000091801 0.000080427 0.000077602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000276626 -0.000001562 0.000073721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000113780 -0.000020886 0.000052688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000036824 -0.000023856 -0.000062476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000070286 0.000024637 0.000013714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000017125 0.000033574 -0.000004716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000065149 0.000023326 -0.000007565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000065382 -0.000041077 -0.000016154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000090830 0.000004758 -0.000034430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000026565 0.000054790 -0.000023130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000014841 -0.000061079 -0.000071040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000053229 0.000016865 0.000066818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000031594 0.000023338 0.000040340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000035944 0.000014327 0.000027663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000073184 0.000005979 0.000001325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000046480 0.000016426 -0.000036796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000114435 -0.000159359 -0.000105983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000085581 -0.000011725 -0.000061216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000017825 -0.000003937 0.000003093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000027763 -0.000002120 -0.000008236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000014768 0.000028095 0.000030237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000113048 -0.000027805 -0.000128333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000966 -0.000005178 0.000016812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000007680 0.000011446 0.000009657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000013506 0.000014785 0.000019575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000024260 0.000023270 0.000011298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000031181 0.000006906 0.000000315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000004221 -0.000013168 0.000017425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000003591 0.000024052 0.000025423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000025717 0.000033175 0.000069044</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="0.69479361"
                        y3="2.06038552"
                        z3="2.60239995"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.36214144"
                        y3="-0.58593255"
                        z3="-1.18642448"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.94277221"
                        y3="1.75169377"
                        z3="3.1733603"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.27604354"
                        y3="0.54344196"
                        z3="1.24088906"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.35221102"
                        y3="0.37064373"
                        z3="0.496951"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.68300575"
                        y3="0.50004531"
                        z3="-0.02915857"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.41082076"
                        y3="-0.09670564"
                        z3="-0.30679208"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.52332342"
                        y3="-0.0217826"
                        z3="0.83006873"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.56753447"
                        y3="-0.63037904"
                        z3="-0.46292065"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.83884427"
                        y3="0.13917544"
                        z3="-0.74655682"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.30305872"
                        y3="-1.08663342"
                        z3="-1.31031934"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.74150539"
                        y3="1.27007512"
                        z3="1.38116766"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.69794845"
                        y3="-0.00331062"
                        z3="1.61967021"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.76112129"
                        y3="-1.21297683"
                        z3="-0.93943648"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.71252114"
                        y3="-0.84452104"
                        z3="-1.75460966"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.45858696"
                        y3="-1.4533828"
                        z3="-2.02852497"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.89099497"
                        y3="-0.58686174"
                        z3="1.13677827"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.92493854"
                        y3="-1.19207037"
                        z3="-0.13610584"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.12098189"
                        y3="1.35369368"
                        z3="2.32395988"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.39869289"
                        y3="-1.01705769"
                        z3="-2.5863946"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.80981418"
                        y3="0.59690195"
                        z3="-0.5352101"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.33263361"
                        y3="-1.55643522"
                        z3="-1.49101221"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.67516662"
                        y3="0.47609776"
                        z3="2.60009227"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.41127448"
                        y3="0.31418168"
                        z3="0.67642271"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.79290039"
                        y3="-1.67988201"
                        z3="-1.92812827"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.59807194"
                        y3="-1.14334176"
                        z3="-2.32528761"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.39223484"
                        y3="-2.22246149"
                        z3="-2.80549757"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.79002888"
                        y3="-0.56315957"
                        z3="1.76088512"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.84867715"
                        y3="-1.64534972"
                        z3="-0.51089634"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.16262307"
                        y3="-0.45341183"
                        z3="-3.15498783"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.59898379"
                        y3="-2.10308073"
                        z3="-2.66808817"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.39956343"
                        y3="-0.78871573"
                        z3="-2.98550847"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">304.3026999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H12N2O2S2/c1-19-12-8-4-2-6-10(12)16-14(18)21-15-17-11-7-3-5-9-13(11)20-15/h2-9,16H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,17,19,16,14,12,15,11,9,8,10,7,20,13,5,6,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1/rA:33SSOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s1;s6s7;s5;s3s9;s7;s8;s1s2s6;s9;s10;s11;s12s16;s14;s15s18;s2s4s5;s3;s11;s12;s14;s5;s15;s16;s17;s18;s19;s21;s21;s21;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000237970</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-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H12N2O2S2)]</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="3.53511"
                        y3="1.70292"
                        z3="1.32772"/>
                  <atom elementType="S"
                        id="a2"
                        x3="0.69479"
                        y3="2.06039"
                        z3="2.6024"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.36214"
                        y3="-0.58593"
                        z3="-1.18642"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.94277"
                        y3="1.75169"
                        z3="3.17336"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.27604"
                        y3="0.54344"
                        z3="1.24089"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.35221"
                        y3="0.37064"
                        z3="0.49695"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.68301"
                        y3="0.50005"
                        z3="-0.02916"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.41082"
                        y3="-0.09671"
                        z3="-0.30679"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.52332"
                        y3="-0.02178"
                        z3="0.83007"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.56753"
                        y3="-0.63038"
                        z3="-0.46292"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.83884"
                        y3="0.13918"
                        z3="-0.74656"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.30306"
                        y3="-1.08663"
                        z3="-1.31032"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.74151"
                        y3="1.27008"
                        z3="1.38117"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.69795"
                        y3="-0.00331"
                        z3="1.61967"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.76112"
                        y3="-1.21298"
                        z3="-0.93944"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.71252"
                        y3="-0.84452"
                        z3="-1.75461"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.45859"
                        y3="-1.45338"
                        z3="-2.02853"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.8910"
                        y3="-0.58686"
                        z3="1.13678"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.92494"
                        y3="-1.19207"
                        z3="-0.13611"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.12098"
                        y3="1.35369"
                        z3="2.32396"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.39869"
                        y3="-1.01706"
                        z3="-2.5864"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.80981"
                        y3="0.5969"
                        z3="-0.53521"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.33263"
                        y3="-1.55644"
                        z3="-1.49101"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.67517"
                        y3="0.4761"
                        z3="2.60009"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.41127"
                        y3="0.31418"
                        z3="0.67642"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.7929"
                        y3="-1.67988"
                        z3="-1.92813"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.59807"
                        y3="-1.14334"
                        z3="-2.32529"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.39224"
                        y3="-2.22246"
                        z3="-2.8055"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.79003"
                        y3="-0.56316"
                        z3="1.76089"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.84868"
                        y3="-1.64535"
                        z3="-0.5109"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.16262"
                        y3="-0.45341"
                        z3="-3.15499"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.59898"
                        y3="-2.10308"
                        z3="-2.66809"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.39956"
                        y3="-0.78872"
                        z3="-2.98551"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
               </bondArray>
               <formula concise="C15H12N2O2S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">304.3026999999998</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/C15H12N2O2S2/c1-19-12-8-4-2-6-10(12)16-14(18)21-15-17-11-7-3-5-9-13(11)20-15/h2-9,16H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,17,19,16,14,12,15,11,9,8,10,7,20,13,5,6,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1/rA:33SSOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s1;s6s7;s5;s3s9;s7;s8;s1s2s6;s9;s10;s11;s12s16;s14;s15s18;s2s4s5;s3;s11;s12;s14;s5;s15;s16;s17;s18;s19;s21;s21;s21;/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-24974.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=000237970-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000237970</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">32 32 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="33">0 0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000258 0.000065 0.086976 0.027962</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">-7.061413e-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">1818.5153619534</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">576</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">82</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">82</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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="3.535109"
                                 y3="1.702917"
                                 z3="1.327716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.694794"
                                 y3="2.060386"
                                 z3="2.6024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.362141"
                                 y3="-0.585933"
                                 z3="-1.186424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.942772"
                                 y3="1.751694"
                                 z3="3.17336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.276044"
                                 y3="0.543442"
                                 z3="1.240889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.352211"
                                 y3="0.370644"
                                 z3="0.496951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.683006"
                                 y3="0.500045"
                                 z3="-0.029159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.410821"
                                 y3="-0.096706"
                                 z3="-0.306792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.523323"
                                 y3="-0.021783"
                                 z3="0.830069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.567534"
                                 y3="-0.630379"
                                 z3="-0.462921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.838844"
                                 y3="0.139175"
                                 z3="-0.746557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.303059"
                                 y3="-1.086633"
                                 z3="-1.310319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.741505"
                                 y3="1.270075"
                                 z3="1.381168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.697948"
                                 y3="-0.003311"
                                 z3="1.61967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.761121"
                                 y3="-1.212977"
                                 z3="-0.939436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.712521"
                                 y3="-0.844521"
                                 z3="-1.75461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.458587"
                                 y3="-1.453383"
                                 z3="-2.028525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.890995"
                                 y3="-0.586862"
                                 z3="1.136778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.924939"
                                 y3="-1.19207"
                                 z3="-0.136106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.120982"
                                 y3="1.353694"
                                 z3="2.32396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.398693"
                                 y3="-1.017058"
                                 z3="-2.586395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.809814"
                                 y3="0.596902"
                                 z3="-0.53521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.332634"
                                 y3="-1.556435"
                                 z3="-1.491012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.675167"
                                 y3="0.476098"
                                 z3="2.600092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.411274"
                                 y3="0.314182"
                                 z3="0.676423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.7929"
                                 y3="-1.679882"
                                 z3="-1.928128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.598072"
                                 y3="-1.143342"
                                 z3="-2.325288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.392235"
                                 y3="-2.222461"
                                 z3="-2.805498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.790029"
                                 y3="-0.56316"
                                 z3="1.760885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.848677"
                                 y3="-1.64535"
                                 z3="-0.510896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.162623"
                                 y3="-0.453412"
                                 z3="-3.154988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.598984"
                                 y3="-2.103081"
                                 z3="-2.668088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.399563"
                                 y3="-0.788716"
                                 z3="-2.985508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                        </bondArray>
                        <formula concise="C15H12N2O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">304.3026999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12N2O2S2/c1-19-12-8-4-2-6-10(12)16-14(18)21-15-17-11-7-3-5-9-13(11)20-15/h2-9,16H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,17,19,16,14,12,15,11,9,8,10,7,20,13,5,6,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1/rA:33SSOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s1;s6s7;s5;s3s9;s7;s8;s1s2s6;s9;s10;s11;s12s16;s14;s15s18;s2s4s5;s3;s11;s12;s14;s5;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.133687 0.000000 5.961778 5.058574 0.000000 5.780654 2.716255 4.980898 0.000000 4.949658 2.835319 2.678572 2.374625 0.000000 2.688897 2.778550 3.334141 4.464009 2.736974 0.000000 1.819309 4.276585 5.288867 6.593340 5.119285 2.392936 0.000000 2.678485 4.007642 3.904912 5.872122 4.049454 1.408927 1.432357 0.000000 6.318769 4.222897 2.394338 2.995542 1.429670 3.909569 6.287217 5.063975 0.000000 6.774430 5.222949 1.406558 4.391713 2.439010 4.157860 6.366731 5.009311 1.429744 0.000000 2.906479 5.663896 6.258712 7.997267 6.442455 3.708976 1.407426 2.478776 7.530814 7.451651 0.000000 4.032216 5.272534 3.701316 6.796069 4.687834 2.508783 2.462351 1.413731 5.386012 4.964769 2.872392 0.000000 1.845867 1.792095 4.435078 4.125264 3.106972 1.319987 2.520197 2.272726 4.490141 5.057688 3.924240 3.621259 0.000000 7.437309 4.951847 3.697243 2.928248 2.511580 5.186950 7.579610 6.406016 1.415470 2.451170 8.859805 6.765390 5.591605 0.000000 8.177860 6.566177 2.491845 5.386164 3.743586 5.542312 7.692729 6.303901 2.466219 1.411077 8.707750 6.076825 6.467584 2.831308 0.000000 4.168510 6.600314 6.106654 8.678603 6.838301 4.223486 2.417631 2.820147 7.727542 7.396859 1.414138 2.462015 4.809528 9.101065 8.520732 0.000000 4.607867 6.436660 4.970012 8.155170 6.090411 3.760575 2.804231 2.429558 6.782646 6.280333 2.466737 1.409103 4.689520 8.162599 7.305347 1.420596 0.000000 8.733772 6.352717 4.224935 4.278847 3.788970 6.348529 8.720910 7.459267 2.453417 2.821241 9.936994 7.615279 6.891879 1.413180 2.445261 10.032648 8.971372 0.000000 9.060692 7.046934 3.763522 5.339628 4.268788 6.499650 8.773335 7.419052 2.840920 2.445335 9.873010 7.323513 7.266757 2.449776 1.414301 9.778598 8.598433 1.409845 0.000000 4.774269 1.968244 4.017848 1.247086 1.361468 3.228162 5.417027 4.636610 2.467835 3.714265 6.813417 5.557629 3.014910 2.996371 4.920151 7.449607 6.913484 4.403198 5.196434 0.000000 6.860097 6.385683 1.465307 6.413797 4.135010 4.358923 5.887675 4.533876 3.731969 2.454557 6.605206 3.916143 5.552781 4.899514 2.886507 6.169973 4.908642 5.122817 4.297552 5.459778 0.000000 3.141345 6.176553 7.297953 8.671195 7.305256 4.581132 2.188328 3.476553 8.466873 8.467078 1.094059 3.966411 4.547175 9.767359 9.748941 2.183733 3.458602 10.895144 10.890116 7.535484 7.666472 0.000000 4.839370 5.499478 2.880358 6.590020 4.321801 2.768757 3.448242 2.166950 4.755100 4.138340 3.965201 1.093201 4.050401 6.115169 5.135031 3.464093 2.195271 6.824874 6.412936 5.389164 2.991812 5.059205 0.000000 7.423753 4.648283 4.562423 2.226426 2.758217 5.450583 7.813850 6.768850 2.169703 3.439941 9.154341 7.312498 5.608610 1.091595 3.922833 9.542577 8.719945 2.179314 3.439694 2.714827 5.857602 9.990474 6.778377 0.000000 4.233994 2.825244 2.276962 3.262916 1.057832 1.773493 4.158788 3.016581 2.144115 2.615293 5.442356 3.643766 2.458629 3.434056 4.020534 5.788419 5.041513 4.592571 4.827232 2.073318 3.659669 6.344283 3.352342 3.792060 0.000000 8.703078 7.392881 2.766846 6.420582 4.617402 6.046307 8.015444 6.604645 3.459591 2.179406 8.900117 6.155839 7.091074 3.925147 1.093857 8.548106 7.255718 3.434262 2.175044 5.867025 2.569996 9.966749 5.145620 5.016661 4.711196 0.000000 5.069659 7.654288 7.074764 9.771422 7.925675 5.318319 3.411804 3.915143 8.784716 8.390987 2.171098 3.448259 5.868177 10.162596 9.461497 1.095065 2.182107 11.059661 10.748426 8.543792 7.002774 2.505527 4.365847 10.624261 6.873637 9.414668 0.000000 5.701970 7.407046 5.282397 8.944437 6.768774 4.668197 3.899313 3.424258 7.283828 6.598579 3.450977 2.170707 5.696568 8.647395 7.461350 2.178587 1.095249 9.318188 8.795609 7.711637 4.945098 4.352896 2.532473 9.297892 5.746739 7.258811 2.502162 0.000000 9.606297 7.045855 5.319149 4.706912 4.676647 7.313078 9.699126 8.470349 3.439604 3.915904 10.943193 8.672047 7.760731 2.170294 3.439544 11.078873 10.034392 1.094684 2.177724 5.078522 6.195861 11.881673 7.892639 2.501393 5.556689 4.341015 12.112897 10.388412 0.000000 10.131477 8.138925 4.659153 6.353719 5.363631 7.545381 9.782013 8.405906 3.936005 3.434875 10.838043 8.209875 8.348082 3.444015 2.174508 10.664289 9.432137 2.179996 1.095090 6.275490 4.950233 11.872182 7.248432 4.347750 5.900410 2.497190 11.600521 9.539010 2.517055 0.000000 7.563633 6.901560 2.129220 6.705134 4.593852 5.135152 6.697109 5.399616 4.024561 2.728094 7.427802 4.872996 6.228108 5.035591 2.835631 7.027206 5.819524 5.087345 4.158083 5.862552 1.106609 8.457313 4.025208 6.022684 4.282071 2.380592 7.835355 5.840216 6.110313 4.690302 0.000000 7.537306 7.097459 2.133814 7.007139 4.731646 4.984610 6.452878 5.067524 4.174123 2.823066 7.082769 4.254720 6.239673 5.215319 2.907810 6.500270 5.139083 5.254832 4.278183 6.090839 1.107355 8.168804 3.206043 6.222252 4.294132 2.353700 7.268853 4.994537 6.289039 4.787785 1.810019 0.000000 6.347738 6.367081 2.050459 6.838628 4.517222 4.066983 5.202718 3.943686 4.433641 3.329957 5.771897 3.193615 5.281160 5.718730 3.958090 5.258481 4.030251 6.099750 5.362911 5.770686 1.099860 6.817643 2.413176 6.597595 3.824429 3.664282 6.044276 4.057802 7.185836 6.045690 1.802646 1.807463 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H12N2O2S2</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="3.39428"
                                 y3="-1.747957"
                                 z3="0.221419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.482864"
                                 y3="-2.906141"
                                 z3="0.173856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.408032"
                                 y3="1.779663"
                                 z3="0.41245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.216241"
                                 y3="-3.11347"
                                 z3="-0.049501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.468047"
                                 y3="-0.859817"
                                 z3="-0.039537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.195879"
                                 y3="-0.235792"
                                 z3="-0.111083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.57027"
                                 y3="0.046827"
                                 z3="-0.018714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.284256"
                                 y3="0.656128"
                                 z3="-0.181702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.71295"
                                 y3="-0.159922"
                                 z3="-0.105285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.679978"
                                 y3="1.250018"
                                 z3="0.129548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.755802"
                                 y3="0.804017"
                                 z3="-0.063729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.190219"
                                 y3="2.047726"
                                 z3="-0.412459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.572791"
                                 y3="-1.486993"
                                 z3="0.075462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.95546"
                                 y3="-0.780692"
                                 z3="-0.37799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.866563"
                                 y3="2.012014"
                                 z3="0.079388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.644403"
                                 y3="2.196383"
                                 z3="-0.284395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.374993"
                                 y3="2.80894"
                                 z3="-0.461781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.140946"
                                 y3="-0.012935"
                                 z3="-0.425419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.099547"
                                 y3="1.378232"
                                 z3="-0.200469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.351534"
                                 y3="-2.215887"
                                 z3="-0.006468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.340492"
                                 y3="3.176078"
                                 z3="0.851297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.737589"
                                 y3="0.33814"
                                 z3="0.062831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.204752"
                                 y3="2.495294"
                                 z3="-0.566167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.989479"
                                 y3="-1.859664"
                                 z3="-0.539982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.574545"
                                 y3="-0.293749"
                                 z3="-0.024376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.839482"
                                 y3="3.090944"
                                 z3="0.257429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.552827"
                                 y3="2.806514"
                                 z3="-0.325315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.31887"
                                 y3="3.88732"
                                 z3="-0.644857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.093088"
                                 y3="-0.509737"
                                 z3="-0.637427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.01747"
                                 y3="1.974252"
                                 z3="-0.237874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.988255"
                                 y3="3.346604"
                                 z3="1.732154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.628915"
                                 y3="3.86848"
                                 z3="0.036663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.289316"
                                 y3="3.341264"
                                 z3="1.129567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                        </bondArray>
                        <formula concise="C15H12N2O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">304.3026999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12N2O2S2/c1-19-12-8-4-2-6-10(12)16-14(18)21-15-17-11-7-3-5-9-13(11)20-15/h2-9,16H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,17,19,16,14,12,15,11,9,8,10,7,20,13,5,6,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1/rA:33SSOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s1;s6s7;s5;s3s9;s7;s8;s1s2s6;s9;s10;s11;s12s16;s14;s15s18;s2s4s5;s3;s11;s12;s14;s5;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4146939 0.1719026 0.1233660</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= 12561 NPrTT= 63310 LenC2= 10628 LenP2D= 33065.</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= 250 RedAO= T EigKep= 6.22D-04 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 241 241 241 241 241 MxSgAt= 33 MxSgA2= 33.</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">-1633.21745589128</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1632.04000381218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.177452079101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.02412570144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.984121889267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.61148954623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.587363844783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.61149345031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003904083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.62311244983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011618999516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.64006985508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016957405257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.64063524923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000565394148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.64068063300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045383766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.64070168976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021056769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.64076817170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066481931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.64076793747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000234225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.64076853312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000595650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.64076880955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000276427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.64076885207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.64076885690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.64076885709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.64076885731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1633.64076885726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000053</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">-1633.64076886</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">1.627510127453e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.480079642808e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.400413384545e+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=500327024.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209524 IEndB=      209524 NGot=   939524096 MDV=   447103573</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103573 LenY=   447040632</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=  31375 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 939523512 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=500127535.</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= 31375 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 7.46D+02 1.22D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 2.68D+02 3.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 1.57D+00 1.62D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 2.40D-03 8.69D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 8.00D-07 8.44D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 7.83D-11 1.40D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 1.01D-14 1.17D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 509 with 102 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 231.30 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">335.436 20.494 269.900 11.179 -5.121 88.567</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">616.875 42.075 613.020 33.577 -19.224 138.222</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">PT2852S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jan  9 12:36:31 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="82">-88.13710 -88.11974 -18.80780 -18.77310 -14.04730 -14.03186 -10.04100 -10.00741 -9.97608 -9.96443 -9.96424 -9.96052 -9.96037 -9.93365 -9.92688 -9.92669 -9.92550 -9.91560 -9.91232 -9.90819 -9.90667 -7.73810 -7.72069 -5.76026 -5.75603 -5.74873 -5.74425 -5.73783 -5.73079 -0.98661 -0.98230 -0.91469 -0.87585 -0.79597 -0.77958 -0.75193 -0.73209 -0.69908 -0.69026 -0.68614 -0.66579 -0.64390 -0.59483 -0.57470 -0.56054 -0.55507 -0.53338 -0.52172 -0.50317 -0.47798 -0.46245 -0.45388 -0.44983 -0.43013 -0.42750 -0.41640 -0.41382 -0.40722 -0.40438 -0.39697 -0.39282 -0.38199 -0.38015 -0.36982 -0.34935 -0.34423 -0.34257 -0.33129 -0.32815 -0.32202 -0.31910 -0.29752 -0.28579 -0.28539 -0.28016 -0.26330 -0.26125 -0.24034 -0.22773 -0.22059 -0.21284 -0.19384</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.08330 -0.05676 -0.05524 -0.04593 -0.04005 -0.03409 -0.02420 -0.00618 0.00155 0.02634 0.06843 0.06903 0.08589 0.08976 0.10090 0.10620 0.11393 0.12582 0.12851 0.13190 0.13784 0.14513 0.15294 0.15903 0.17030 0.17720 0.18077 0.18295 0.20053 0.21090 0.22155 0.23091 0.23751 0.24395 0.25176 0.25441 0.25848 0.26387 0.27039 0.27544 0.28415 0.28716 0.29799 0.29973 0.30722 0.31419 0.32045 0.32913 0.33559 0.33764 0.34190 0.34496 0.35061 0.35536 0.35874 0.36294 0.37067 0.37819 0.38363 0.38966 0.39319 0.39483 0.39656 0.40391 0.40587 0.41204 0.41457 0.42222 0.42486 0.43360 0.44431 0.45568 0.46967 0.48343 0.49326 0.49788 0.50198 0.51411 0.51704 0.52577 0.55334 0.57190 0.58197 0.58970 0.59635 0.60252 0.60751 0.60924 0.62057 0.62348 0.62711 0.63990 0.65702 0.66942 0.68198 0.69756 0.70354 0.71497 0.74039 0.76644 0.78633 0.80119 0.81562 0.82656 0.84642 0.86811 0.89050 0.89966 0.90353 0.92336 0.92662 0.94309 0.96299 0.97656 0.99478 0.99938 1.01380 1.02023 1.02454 1.06105 1.06596 1.09300 1.12852 1.13207 1.14271 1.15764 1.17039 1.20704 1.21445 1.27945 1.29919 1.31845 1.42578 1.43431 1.44905 1.48401 1.51116 1.66181 1.79070 5.07055 5.08563 5.09769 5.12366 5.19175 5.25404 7.40197 7.53472 22.26501 22.28330 22.39493 22.43182 22.50450 22.52153 22.54455 22.55571 22.57956 22.62833 22.65162 22.65931 22.66858 22.76027 22.77011 31.51545 31.53028 41.51602 41.55036 191.65763 191.81426</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">S S O O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">0.308940 0.228320 -0.299569 -0.189693 -0.398510 -0.116398 -0.378658 0.439815 0.319481 0.185728 -0.278237 -0.334225 -0.445215 -0.317153 -0.317952 -0.238427 -0.208008 -0.242507 -0.246748 -0.072217 -0.544168 0.249152 0.262156 0.294237 0.467856 0.240994 0.234223 0.232771 0.230358 0.227647 0.234115 0.222967 0.248923</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">S S O O N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">0.308940 0.228320 -0.299569 -0.189693 0.069347 -0.116398 -0.378658 0.439815 0.319481 0.185728 -0.029085 -0.072069 -0.445215 -0.022916 -0.076957 -0.004204 0.024763 -0.012149 -0.019100 -0.072217 0.161836</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">6.70587414e-01 2.55543893e+00 1.35375409e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.35435672e+02 2.04940905e+01 2.69899638e+02 1.11794851e+01 -5.12090940e+00 8.85666317e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.4030 -2.4649 -0.0022 -0.0012 0.0012 5.3694 22.7534 34.4770 50.5011</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="93">22.7029 34.4650 50.4950 63.1608 88.6064 99.2495 109.2555 117.1780 168.8630 183.4667 196.8174 222.6764 252.9903 281.1655 288.2643 308.6033 316.9229 321.3666 379.9674 411.6408 432.6590 459.2790 485.5516 487.4256 508.1741 523.7087 551.0287 575.5818 577.5958 590.2150 607.4203 629.9750 680.7805 716.1101 731.6663 733.2982 754.0912 764.7070 791.9336 823.0051 843.7899 849.9544 864.9000 926.6231 934.6387 947.8899 977.3608 984.7020 986.7632 995.5230 1016.0432 1042.4049 1048.9150 1092.7347 1114.3583 1117.6514 1142.4217 1153.7540 1169.9105 1178.4978 1205.8223 1230.7318 1261.0013 1273.6899 1296.0575 1378.0072 1386.5569 1428.8886 1430.8338 1443.2620 1446.6801 1456.4895 1471.1674 1472.8073 1491.7181 1562.5996 1570.7660 1599.8483 1604.2014 1617.3805 1711.1341 2919.3463 2963.7682 3053.6609 3124.1160 3138.0823 3138.3491 3153.0187 3156.4840 3169.5999 3171.4251 3182.6573 3192.6895</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">5.8130 5.4756 7.7698 7.6300 4.5239 4.2153 6.3982 5.7462 8.0555 4.3011 3.7392 4.0926 1.4665 10.5489 6.6642 4.7075 3.9552 9.5231 12.0764 14.6770 3.1872 3.3748 6.1955 8.3712 6.4286 6.1298 4.2919 6.9522 4.8945 8.6165 8.5363 9.3489 7.4239 6.1313 3.6766 2.8492 1.2657 1.5263 6.3502 4.9438 6.8227 1.4524 1.3643 10.0027 1.3599 1.3812 1.3089 1.3250 8.1301 1.1334 2.1993 5.3576 2.1344 3.5306 1.2617 1.4983 2.3141 1.4705 1.1208 1.0642 2.6609 2.9705 2.2964 1.6269 1.6849 5.1299 8.7152 1.5686 2.5563 2.6555 1.7378 8.4221 1.0661 1.1212 2.1950 2.0105 5.7928 6.9006 6.4999 2.7911 8.2531 1.0932 1.0327 1.1041 1.0999 1.0861 1.0859 1.0910 1.0914 1.0969 1.0971 1.0971 1.0954</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0018 0.0038 0.0117 0.0179 0.0209 0.0245 0.0450 0.0465 0.1353 0.0853 0.0853 0.1196 0.0553 0.4913 0.3263 0.2641 0.2341 0.5795 1.0273 1.4653 0.3515 0.4194 0.8606 1.1718 0.9781 0.9905 0.7678 1.3570 0.9621 1.7685 1.8557 2.1860 2.0272 1.8525 1.1596 0.9027 0.4240 0.5259 2.3465 1.9729 2.8620 0.6182 0.6013 5.0603 0.6999 0.7312 0.7367 0.7569 4.6642 0.6618 1.3377 3.4300 1.3836 2.4838 0.9231 1.1027 1.7794 1.1533 0.9039 0.8709 2.2796 2.6510 2.1514 1.5551 1.6675 5.7394 9.8720 1.8869 3.0835 3.2591 2.1429 10.5266 1.3595 1.4330 2.8778 2.8924 8.4209 10.4063 9.8555 4.3018 14.2376 5.4892 5.3444 6.0659 6.3247 6.3015 6.3014 6.3902 6.4067 6.4925 6.5015 6.5476 6.5788</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">0.2032 0.3348 0.5650 0.5589 3.5031 1.5955 0.3303 3.2213 12.9984 0.0994 3.4876 8.4070 2.8910 0.4242 0.1823 1.4830 0.9489 2.9910 1.0212 27.6421 6.1875 8.3006 2.1206 0.3879 2.3387 71.9219 3.0123 4.5577 1.0682 9.8344 3.8588 19.9764 3.5504 37.3796 0.8543 18.6681 103.6353 74.2746 113.1169 5.3484 0.2014 1.0756 0.4058 208.2469 3.6139 3.3090 0.3037 2.1368 41.6054 78.7217 7.2151 14.4301 13.8375 140.2552 0.2235 6.2883 93.6194 10.1919 0.5608 0.5737 44.5027 13.1252 123.5497 22.8707 37.7991 6.9514 6.3768 1.4829 60.0155 16.7459 25.0719 130.0488 20.8092 55.4286 78.1442 325.6250 25.3251 10.1213 16.8027 186.9462 314.3583 801.4059 57.3901 37.7503 20.8102 2.4937 1.4363 8.9885 21.6113 19.7877 18.1464 9.5662 2.5300</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="33">16 16 8 8 7 7 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</array>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">6.7240</scalar>
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2566272</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H12N2O2S2)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5634384 -1.2848044 -2.2427878</array>
                  <array dataType="xsd:double"
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                        z3="-0.306792"/>
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                  <bond atomRefs2="a4 a20" order="S"/>
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                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
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                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
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                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H12N2O2S2/c1-19-12-8-4-2-6-10(12)16-14(18)21-15-17-11-7-3-5-9-13(11)20-15/h2-9,16H,1H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
