<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000248355</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-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="1.7116"
                        y3="0.00004"
                        z3="-0.19397"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.60678"
                        y3="1.25555"
                        z3="-0.90896"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.60676"
                        y3="-1.25513"
                        z3="-0.90953"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.51803"
                        y3="-0.00024"
                        z3="1.12754"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.24044"
                        y3="-0.00018"
                        z3="0.70459"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.86934"
                        y3="-0.00011"
                        z3="0.56453"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.39367"
                        y3="0.00005"
                        z3="-0.2874"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.52364"
                        y3="-1.21456"
                        z3="0.30349"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.5234"
                        y3="1.21445"
                        z3="0.30345"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.82539"
                        y3="-1.20983"
                        z3="-0.20397"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.82516"
                        y3="1.20997"
                        z3="-0.20401"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.48043"
                        y3="0.00013"
                        z3="-0.45418"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.65197"
                        y3="-0.87591"
                        z3="1.79461"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.65197"
                        y3="0.87517"
                        z3="1.79496"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.32915"
                        y3="0.8791"
                        z3="1.3715"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.32914"
                        y3="-0.87977"
                        z3="1.37108"/>
                  <atom elementType="H"
                        id="a17"
                        x3="5.36261"
                        y3="-0.00011"
                        z3="0.22865"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.37575"
                        y3="-0.88776"
                        z3="-0.93856"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.3758"
                        y3="0.88821"
                        z3="-0.93809"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.01224"
                        y3="-2.16112"
                        z3="0.47347"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.01181"
                        y3="2.16092"
                        z3="0.47339"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.32781"
                        y3="-2.15386"
                        z3="-0.41042"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.32739"
                        y3="2.15409"
                        z3="-0.4105"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.49375"
                        y3="0.00022"
                        z3="-0.85016"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
               </bondArray>
               <formula concise="C9H12O2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.16009999999994</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/C9H12O2S/c1-2-12(10,11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,5,12,10,11,8,9,4,6,2,3,1/E:(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.1,11.1/rA:24SO1O1CCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6;s6;s8;s9;s10s11;s4;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;s12;/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-9183.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=000248355.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">000248355</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">32 16 16 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="24">31.9720718 15.9949146 15.9949146 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="24">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="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 1 1 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">2 3 4 5 6 13 14 7 15 16 8 9 17 18 19 10 20 11 21 12 22 12 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.4486 1.4486 1.7807 1.7733 1.4973 1.1089 1.1089 1.5212 1.1071 1.1071 1.404 1.404 1.0978 1.1012 1.1012 1.3972 1.0892 1.3972 1.0892 1.3985 1.0891 1.3985 1.0891 1.0879</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">2 2 2 3 3 4 1 1 1 6 6 13 1 1 1 7 7 15 4 4 8 5 5 5 17 17 18 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">3 4 5 4 5 5 6 13 14 13 14 14 7 15 16 15 16 16 8 9 9 17 18 19 18 19 19 10 20 20 11 21 21 12 22 22 12 23 23 11 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">120.1269 108.5373 108.2146 108.5382 108.2146 101.6436 109.9999 111.4429 111.4425 109.7665 109.7655 104.2846 108.8541 111.9749 111.9749 109.3871 109.3871 105.1843 120.1109 120.1106 119.7774 111.2591 111.911 111.9109 106.9909 106.991 107.494 119.9213 120.258 119.8059 119.9213 120.2577 119.8061 120.2864 119.7163 119.9963 120.2864 119.7162 119.9963 119.8035 120.0972 120.0973</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 13 13 14 14 1 1 1 15 15 15 16 16 16 4 4 9 9 4 4 8 8 6 6 20 20 6 6 21 21 8 8 22 22 9 9 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="57">6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 8 9 8 9 8 9 17 18 19 17 18 19 17 18 19 10 20 10 20 11 21 11 21 12 22 12 22 12 23 12 23 11 24 11 24 10 24 10 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">66.0655 -171.9556 -55.9118 -66.0634 55.9155 171.9593 -179.9991 -58.0202 58.0236 -65.8235 55.2437 173.1093 65.8244 -173.1084 -55.2428 -179.999 -58.9318 58.9338 90.2075 -90.179 -32.7618 146.8517 -146.8244 32.7891 -179.9982 -60.3641 60.3676 57.3621 176.9962 -62.2721 -57.3586 62.2755 -176.9928 179.0869 -2.317 -0.5279 178.0681 -179.087 2.3179 0.5278 -178.0672 0.0344 179.6642 -178.568 1.0617 -0.0343 -179.664 178.5672 -1.0626 0.4596 179.9468 -179.1692 0.3181 -0.4596 -179.9469 179.1691 -0.3181</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">133</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 5050 NPrTT= 25040 LenC2= 4707 LenP2D= 15773.</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= 152 RedAO= T EigKep= 1.04D-03 NBF= 152</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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 7 out of a maximum of 133</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="66">0.00486 0.00625 0.00723 0.00802 0.01549 0.02055 0.02077 0.02086 0.02104 0.02111 0.02118 0.02118 0.02124 0.03312 0.04411 0.04896 0.05026 0.05601 0.05768 0.07046 0.07757 0.07818 0.08211 0.10464 0.11221 0.11454 0.12177 0.15990 0.15999 0.15999 0.16000 0.16000 0.16001 0.16043 0.16933 0.17282 0.21026 0.21984 0.21999 0.22034 0.23102 0.24182 0.24985 0.26059 0.30844 0.32704 0.32714 0.32905 0.32908 0.33555 0.33584 0.33970 0.34844 0.34903 0.34912 0.35006 0.35108 0.35359 0.41676 0.42124 0.45188 0.45923 0.45937 0.46732 0.66534 0.96559</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.25541214D-06.</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">0.00188154 0.00000254 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000506 0.00000485 0.00000485</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="123">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="123">3.09817 3.09817 3.82490 3.69881 2.80462 2.07990 2.07990 2.88321 2.08274 2.08274 2.68671 2.68671 2.08966 2.08563 2.08563 2.66473 2.07068 2.66473 2.07068 2.67398 2.06972 2.67398 2.06972 2.07049 2.11441 1.88633 1.86460 1.88634 1.86460 1.82758 1.90521 1.76750 1.76749 2.01086 2.01087 1.96613 1.88209 1.81604 1.81604 1.98996 1.98996 1.95058 2.10054 2.10055 2.08160 1.91404 1.93758 1.93758 1.88857 1.88857 1.89615 2.09960 2.08690 2.09661 2.09960 2.08690 2.09661 2.09595 2.09261 2.09460 2.09595 2.09261 2.09460 2.09350 2.09483 2.09483 1.15861 -2.99625 -0.96972 -1.15847 0.96986 2.99639 -3.14152 -1.01320 1.01333 -1.14321 0.97591 3.02086 1.14326 -3.02081 -0.97586 -3.14156 -1.02244 1.02251 1.55363 -1.55364 -0.42028 2.75563 -2.75564 0.42027 3.14158 -1.05557 1.05554 1.13449 -3.06265 -0.95155 -1.13452 0.95153 3.06263 -3.12608 0.00260 -0.01844 3.11024 3.12608 -0.00260 0.01844 -3.11024 0.00573 3.14039 -3.12288 0.01178 -0.00573 -3.14039 3.12288 -0.01178 0.00717 -3.14152 -3.12748 0.00702 -0.00718 3.14152 3.12748 -0.00702</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="123">-0.00080 -0.00080 0.00058 -0.00023 -0.00013 0.00001 0.00001 0.00000 0.00005 0.00005 0.00000 0.00000 -0.00001 -0.00005 -0.00005 0.00002 0.00003 0.00002 0.00003 0.00009 0.00002 0.00009 0.00002 0.00003 -0.00009 0.00002 0.00007 0.00002 0.00007 -0.00009 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00024 -0.00007 -0.00007 -0.00003 -0.00003 -0.00003 -0.00007 -0.00007 0.00014 -0.00031 -0.00013 -0.00013 0.00024 0.00024 0.00013 -0.00007 0.00003 0.00004 -0.00007 0.00003 0.00004 -0.00003 -0.00001 0.00003 -0.00003 -0.00001 0.00003 0.00004 -0.00002 -0.00002 -0.00004 -0.00005 -0.00004 0.00004 0.00004 0.00005 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00003 -0.00001 0.00003 -0.00005 0.00000 0.00004 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00005 -0.00004 -0.00006 0.00005 0.00006 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="123">-0.00142 -0.00142 0.00980 -0.00270 -0.00112 0.00002 0.00002 0.00113 0.00018 0.00018 0.00003 0.00003 -0.00008 -0.00006 -0.00006 0.00022 0.00018 0.00022 0.00018 0.00038 0.00012 0.00038 0.00012 0.00021 -0.00111 -0.00033 -0.00021 -0.00033 -0.00021 0.00286 -0.00060 -0.00140 -0.00140 0.00084 0.00084 0.00086 0.00214 0.00022 0.00022 -0.00030 -0.00030 -0.00165 -0.00026 -0.00026 0.00054 -0.00269 -0.00053 -0.00053 0.00164 0.00164 0.00060 -0.00027 -0.00004 0.00031 -0.00027 -0.00004 0.00031 -0.00004 -0.00014 0.00018 -0.00005 -0.00014 0.00018 0.00009 -0.00005 -0.00005 -0.00095 -0.00097 -0.00092 0.00098 0.00096 0.00100 0.00002 -0.00001 0.00004 0.00084 0.00166 0.00001 -0.00082 0.00001 -0.00164 0.00001 0.00083 -0.00082 0.00017 -0.00022 0.00183 0.00144 -0.00150 -0.00189 0.00000 -0.00002 0.00002 -0.00149 -0.00151 -0.00147 0.00148 0.00146 0.00151 -0.00097 -0.00085 -0.00059 -0.00048 0.00097 0.00085 0.00059 0.00048 0.00001 0.00020 -0.00010 0.00009 -0.00001 -0.00021 0.00010 -0.00009 0.00057 -0.00026 0.00038 -0.00045 -0.00057 0.00026 -0.00038 0.00045</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="123">-0.00059 -0.00059 0.00069 -0.00067 -0.00010 -0.00006 -0.00006 -0.00055 0.00004 0.00004 0.00017 0.00017 -0.00003 -0.00018 -0.00018 -0.00018 -0.00011 -0.00018 -0.00011 -0.00017 -0.00006 -0.00017 -0.00006 -0.00012 -0.00017 0.00012 0.00050 0.00011 0.00050 -0.00127 -0.00090 -0.00013 -0.00013 0.00038 0.00038 0.00016 0.00000 0.00040 0.00040 -0.00017 -0.00017 -0.00032 0.00006 0.00006 -0.00012 0.00019 -0.00039 -0.00039 0.00022 0.00022 0.00017 0.00003 0.00004 -0.00007 0.00003 0.00004 -0.00007 -0.00005 0.00011 -0.00006 -0.00005 0.00011 -0.00006 0.00018 -0.00009 -0.00009 -0.00001 -0.00006 0.00003 0.00004 -0.00001 0.00008 0.00001 -0.00003 0.00006 -0.00022 -0.00021 -0.00024 0.00023 0.00025 0.00022 0.00000 0.00002 -0.00001 0.00006 -0.00005 0.00060 0.00049 -0.00048 -0.00060 0.00000 0.00016 -0.00015 -0.00039 -0.00024 -0.00055 0.00040 0.00055 0.00024 0.00013 -0.00012 0.00024 0.00000 -0.00013 0.00012 -0.00024 0.00000 0.00042 -0.00017 0.00066 0.00007 -0.00042 0.00017 -0.00066 -0.00007 -0.00109 0.00022 -0.00049 0.00081 0.00109 -0.00022 0.00049 -0.00081</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="123">-0.00201 -0.00201 0.01049 -0.00338 -0.00122 -0.00004 -0.00004 0.00058 0.00022 0.00022 0.00020 0.00020 -0.00010 -0.00024 -0.00024 0.00004 0.00006 0.00004 0.00006 0.00021 0.00007 0.00021 0.00007 0.00009 -0.00128 -0.00021 0.00029 -0.00022 0.00029 0.00159 -0.00151 -0.00154 -0.00153 0.00124 0.00124 0.00105 0.00214 0.00062 0.00062 -0.00047 -0.00047 -0.00198 -0.00020 -0.00020 0.00042 -0.00250 -0.00092 -0.00092 0.00186 0.00186 0.00077 -0.00025 0.00000 0.00024 -0.00025 0.00000 0.00024 -0.00010 -0.00003 0.00012 -0.00010 -0.00003 0.00012 0.00027 -0.00013 -0.00013 -0.00096 -0.00103 -0.00089 0.00102 0.00094 0.00109 0.00003 -0.00004 0.00010 0.00061 0.00145 -0.00023 -0.00059 0.00025 -0.00143 0.00001 0.00085 -0.00083 0.00023 -0.00028 0.00243 0.00192 -0.00196 -0.00247 0.00000 0.00013 -0.00013 -0.00188 -0.00175 -0.00201 0.00188 0.00201 0.00174 -0.00084 -0.00097 -0.00035 -0.00048 0.00084 0.00096 0.00035 0.00047 0.00043 0.00003 0.00056 0.00016 -0.00043 -0.00003 -0.00056 -0.00016 -0.00052 -0.00004 -0.00012 0.00037 0.00052 0.00004 0.00012 -0.00036</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="123">3.09617 3.09616 3.83539 3.69543 2.80340 2.07986 2.07986 2.88379 2.08296 2.08296 2.68691 2.68691 2.08956 2.08539 2.08539 2.66477 2.07074 2.66477 2.07074 2.67420 2.06979 2.67420 2.06979 2.07059 2.11313 1.88611 1.86489 1.88612 1.86489 1.82917 1.90370 1.76596 1.76596 2.01210 2.01211 1.96718 1.88423 1.81666 1.81666 1.98949 1.98949 1.94860 2.10034 2.10034 2.08201 1.91154 1.93667 1.93666 1.89043 1.89043 1.89692 2.09936 2.08690 2.09685 2.09936 2.08690 2.09685 2.09585 2.09258 2.09472 2.09585 2.09258 2.09472 2.09376 2.09470 2.09470 1.15765 -2.99728 -0.97061 -1.15745 0.97080 2.99748 -3.14149 -1.01324 1.01343 -1.14259 0.97737 3.02063 1.14267 -3.02055 -0.97729 -3.14155 -1.02159 1.02167 1.55386 -1.55392 -0.41786 2.75755 -2.75760 0.41780 3.14158 -1.05543 1.05541 1.13261 -3.06440 -0.95356 -1.13264 0.95354 3.06438 -3.12692 0.00163 -0.01879 3.10977 3.12692 -0.00164 0.01879 -3.10977 0.00616 3.14042 -3.12231 0.01194 -0.00616 -3.14042 3.12232 -0.01194 0.00666 -3.14155 -3.12759 0.00738 -0.00666 3.14155 3.12759 -0.00738</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">0.000801 0.000133 0.007521 0.001881</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">-5.109184e-06</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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 1 1 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">2 3 4 5 6 13 14 7 15 16 8 9 17 18 19 10 20 11 21 12 22 12 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.6395 1.6395 2.0241 1.9573 1.4841 1.1006 1.1006 1.5257 1.1021 1.1021 1.4217 1.4217 1.1058 1.1037 1.1037 1.4101 1.0958 1.4101 1.0958 1.415 1.0952 1.415 1.0952 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =   -0.0008|-DE/DX =   -0.0008|-DE/DX =    0.0006|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">2 2 2 3 3 4 1 1 1 6 6 13 1 1 1 7 7 15 4 4 8 5 5 5 17 17 18 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">3 4 5 4 5 5 6 13 14 13 14 14 7 15 16 15 16 16 8 9 9 17 18 19 18 19 19 10 20 20 11 21 21 12 22 22 12 23 23 11 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">121.1467 108.0785 106.8336 108.0792 106.8338 104.7126 109.1605 101.2701 101.2696 115.214 115.2144 112.6511 107.8357 104.0513 104.0513 114.016 114.0163 111.76 120.3521 120.3524 119.2667 109.6665 111.0154 111.0152 108.2069 108.2069 108.6411 120.2984 119.5705 120.127 120.2983 119.5706 120.127 120.0891 119.8977 120.0119 120.0892 119.8977 120.0119 119.9485 120.0251 120.0251</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =   -0.0001|-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 =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 13 13 14 14 1 1 1 15 15 15 16 16 16 4 4 9 9 4 4 8 8 6 6 20 20 6 6 21 21 8 8 22 22 9 9 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 8 9 8 9 8 9 17 18 19 17 18 19 17 18 19 10 20 10 20 11 21 11 21 12 22 12 22 12 23 12 23 11 24 11 24 10 24 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">66.3837 -171.6722 -55.5606 -66.3752 55.5689 171.6805 -179.9961 -58.0519 58.0597 -65.5008 55.9157 173.0824 65.5039 -173.0796 -55.9129 -179.998 -58.5815 58.5852 89.0167 -89.0168 -24.0804 157.886 -157.8866 24.0799 179.9992 -60.4794 60.478 65.0016 -175.4771 -54.5196 -65.003 54.5184 175.4758 -179.1112 0.1489 -1.0564 178.2037 179.1111 -0.149 1.0563 -178.2038 0.3284 179.931 -178.9276 0.6751 -0.3282 -179.931 178.9278 -0.675 0.4111 -179.9957 -179.1911 0.4021 -0.4112 179.9956 179.1912</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.711595"
                                 y3="0.000043"
                                 z3="-0.193966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.60678"
                                 y3="1.255552"
                                 z3="-0.908955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.606759"
                                 y3="-1.255131"
                                 z3="-0.909534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.518025"
                                 y3="-0.000236"
                                 z3="1.127542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.240436"
                                 y3="-0.000179"
                                 z3="0.704591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.869338"
                                 y3="-0.000114"
                                 z3="0.564528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.393673"
                                 y3="0.000051"
                                 z3="-0.287404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.523638"
                                 y3="-1.214561"
                                 z3="0.303492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.5234"
                                 y3="1.214454"
                                 z3="0.303451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.825394"
                                 y3="-1.209834"
                                 z3="-0.203972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.825155"
                                 y3="1.209966"
                                 z3="-0.204014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.480435"
                                 y3="0.000127"
                                 z3="-0.454181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.651973"
                                 y3="-0.87591"
                                 z3="1.794607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.651965"
                                 y3="0.875173"
                                 z3="1.79496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.329149"
                                 y3="0.879097"
                                 z3="1.371495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.329139"
                                 y3="-0.879774"
                                 z3="1.371076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="5.362615"
                                 y3="-0.000109"
                                 z3="0.228645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.375755"
                                 y3="-0.887761"
                                 z3="-0.938558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.375798"
                                 y3="0.888205"
                                 z3="-0.938093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.012241"
                                 y3="-2.161123"
                                 z3="0.473474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.011807"
                                 y3="2.160921"
                                 z3="0.473389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.327813"
                                 y3="-2.153862"
                                 z3="-0.410421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.327387"
                                 y3="2.154087"
                                 z3="-0.410497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.493754"
                                 y3="0.000219"
                                 z3="-0.850157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                        </bondArray>
                        <formula concise="C9H12O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.16009999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12O2S/c1-2-12(10,11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,5,12,10,11,8,9,4,6,2,3,1/E:(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.1,11.1/rA:24SO1O1CCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6;s6;s8;s9;s10s11;s4;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 1.448619 0.000000 1.448617 2.510683 0.000000 1.780728 2.628633 2.628646 0.000000 1.773347 2.617102 2.617099 2.755070 0.000000 2.690080 3.143089 3.143085 1.497251 4.112160 0.000000 2.683705 3.119196 3.119201 4.125860 1.521187 5.331517 0.000000 3.491341 4.167854 3.357449 2.514365 4.932748 1.403969 6.069515 0.000000 3.491047 3.357029 4.167503 2.514362 4.932584 1.403971 6.069237 2.429015 0.000000 4.695548 5.120478 4.488190 3.796644 6.251643 2.424906 7.320226 1.397180 2.798185 0.000000 4.695329 4.487880 5.120188 3.796641 6.251512 2.424906 7.319995 2.798185 1.397178 2.419800 0.000000 5.198547 5.259531 5.259521 4.299945 6.820034 2.802784 7.875874 2.424580 2.424579 1.398459 1.398458 0.000000 2.417543 3.572679 2.892716 1.108929 2.941969 2.143479 4.370629 2.659209 3.365325 4.024662 4.520596 4.785529 0.000000 2.417539 2.892666 3.572690 1.108931 2.941994 2.143468 4.370636 3.365221 2.659309 4.520510 4.024717 4.785506 1.751083 0.000000 2.416585 2.882486 3.567163 2.955530 1.107139 4.364802 2.158212 5.391992 4.980001 6.687610 6.361380 7.104654 3.228985 2.710471 0.000000 2.416585 3.567167 2.882476 2.955547 1.107139 4.364806 2.158212 4.980087 5.391915 6.361446 6.687545 7.104652 2.710463 3.229052 1.758871 0.000000 3.675398 4.120329 4.120314 4.927278 2.174895 6.240998 1.097796 6.992923 6.992708 8.288189 8.288007 8.869373 5.040775 5.040802 2.492808 2.492786 0.000000 2.905230 3.501698 2.793410 4.465260 2.185564 5.527946 1.101151 6.037576 6.384507 7.245681 7.536121 7.921028 4.619186 4.944357 3.090876 2.535720 1.767535 0.000000 2.905260 2.793430 3.501754 4.465265 2.185563 5.527968 1.101151 6.384865 6.037252 7.536436 7.245421 7.921064 4.944353 4.619165 2.535696 3.090875 1.767537 1.775966 0.000000 3.540536 4.521510 3.097207 2.727444 4.775809 2.167642 5.871415 1.089220 3.418291 2.156712 3.887144 3.409329 2.483299 3.706076 5.375597 4.614664 6.735630 5.713649 6.349952 0.000000 3.540011 3.096379 4.520926 2.727435 4.775498 2.167643 5.870893 3.418291 1.089223 3.887146 2.156715 3.409331 3.706228 2.483513 4.614495 5.375452 6.735221 6.349321 5.713001 4.322044 0.000000 5.484687 6.018542 5.040519 4.668394 7.001678 3.410756 8.017220 2.155691 3.887296 1.089144 3.407434 2.159833 4.725887 5.466022 7.529224 7.007998 8.976113 7.824762 8.299291 2.478547 4.976179 0.000000 5.484353 5.040023 6.018106 4.668390 7.001470 3.410757 8.016844 3.887297 2.155690 3.407435 1.089145 2.159832 5.466139 4.725982 7.007893 7.529120 8.975812 8.298800 7.824313 4.976178 2.478550 4.307949 0.000000 6.239947 6.228630 6.228618 5.387877 7.888912 3.890723 8.905226 3.410013 3.410012 2.159909 2.159910 1.087940 5.851571 5.851548 8.179607 8.179604 9.915232 8.914287 8.914326 4.306313 4.306317 2.488544 2.488546 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3303995 0.4473796 0.4205931</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-9.92517 -9.90810 -9.90808 -9.90704 -9.90631 -9.90623 -9.90466 -7.91044 -5.93045 -5.92701 -5.92535 -1.07863 -0.95679 -0.79785 -0.76610 -0.73675 -0.68347 -0.67207 -0.61665 -0.55528 -0.55240 -0.52923 -0.50436 -0.47166 -0.44585 -0.43381 -0.42918 -0.41267 -0.39000 -0.38790 -0.38041 -0.36694 -0.35983 -0.35291 -0.33237 -0.32765 -0.31178 -0.30479 -0.26925 -0.25628 -0.24809 -0.24515 -0.23067 -0.22533</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="103">-0.04835 -0.03898 0.02487 0.03531 0.05233 0.06379 0.06628 0.09815 0.10277 0.11226 0.12847 0.13002 0.13603 0.14156 0.14497 0.15566 0.15647 0.16976 0.17359 0.18690 0.18752 0.22567 0.22945 0.24763 0.26039 0.26815 0.26870 0.27911 0.28489 0.28912 0.30445 0.31718 0.32794 0.33429 0.33493 0.35314 0.36192 0.37525 0.38127 0.39840 0.40120 0.40664 0.42182 0.43784 0.45836 0.46947 0.48363 0.51733 0.53094 0.58696 0.59561 0.60492 0.63065 0.63502 0.66263 0.66474 0.70547 0.71406 0.71977 0.76826 0.79998 0.80210 0.81488 0.82147 0.83918 0.89360 0.90767 0.92603 0.93308 0.94307 0.97879 1.00485 1.04029 1.05162 1.05927 1.08320 1.09014 1.11459 1.12247 1.16672 1.23389 1.25382 1.31905 1.39000 1.49187 1.50312 1.61814 5.11972 5.18706 5.21389 7.30875 22.31277 22.50905 22.53450 22.55312 22.61303 22.62558 22.67051 22.67639 22.79036 41.53006 41.54189 191.56153</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="152">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</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="152">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="152">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="152">0.74090 1.22759 0.97431 1.00758 1.15494 0.39286 1.80050 1.80033 1.79984 0.20863 0.20699 0.20843 0.75624 0.75900 0.74523 0.49463 0.14124 0.38129 1.13252 0.85909 0.95279 1.03611 1.23570 1.01012 1.16795 0.47971 0.30993 0.41705 1.13252 0.85909 0.95279 1.03611 1.23570 1.01023 1.16784 0.47970 0.31002 0.41697 1.17414 0.81401 0.71270 0.82929 0.88890 0.96661 0.88538 0.09285 0.32460 0.14138 1.17417 0.81416 0.72314 0.70211 0.85282 0.96122 0.91107 0.06601 0.22469 0.12736 1.17433 0.81398 0.75056 0.36950 0.86219 0.93455 0.81311 -0.11247 -0.18660 0.13953 1.17417 0.81438 0.71992 0.69495 0.87631 0.95294 0.90399 0.14857 0.22581 0.16691 1.17438 0.81402 0.75633 0.53138 0.90775 0.93432 0.77994 0.05920 0.16401 0.22350 1.17438 0.81402 0.75633 0.53138 0.90776 0.93432 0.77994 0.05918 0.16397 0.22349 1.17439 0.81412 0.75701 0.50440 0.90402 0.94020 0.77724 0.04265 0.09398 0.21328 1.17439 0.81412 0.75701 0.50440 0.90402 0.94021 0.77724 0.04261 0.09401 0.21328 1.17440 0.81414 0.75722 0.52021 0.92222 0.91871 0.77705 0.15926 -0.03463 0.22693 0.50095 0.22618 0.50094 0.22618 0.50263 0.24293 0.50263 0.24292 0.51021 0.25864 0.50679 0.23523 0.50679 0.23523 0.51787 0.23652 0.51787 0.23650 0.51876 0.24869 0.51876 0.24869 0.51917 0.24555</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.6534 -0.0010 4.5089</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5560</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-63.1547 -80.0877 -82.5059</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0018 10.5363 -0.0017</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.0947 -4.8382 -7.2565 -0.0018 10.5363 -0.0017</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-35.0632 -0.0084 8.8609 -41.7524 -0.0046 -2.8094 -13.7287 0.0023 10.5583 -0.0011</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2636.4335 -439.9481 -287.2693 -0.0112 82.0480 -0.0157 0.0053 7.1047 0.0092 -556.3855 -555.4572 -130.5281 -0.0036 20.9633 0.0011</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="1.752558"
                                 y3="0.000024"
                                 z3="-0.197636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.644766"
                                 y3="1.428114"
                                 z3="-0.995662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.644605"
                                 y3="-1.427817"
                                 z3="-0.996082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.36872"
                                 y3="-0.000102"
                                 z3="1.279449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.47398"
                                 y3="-0.000206"
                                 z3="0.733935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.987397"
                                 y3="-0.000035"
                                 z3="0.67644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.576229"
                                 y3="-0.000073"
                                 z3="-0.321004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.635306"
                                 y3="-1.226698"
                                 z3="0.365191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.635295"
                                 y3="1.226692"
                                 z3="0.365417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.916005"
                                 y3="-1.225061"
                                 z3="-0.224926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.915992"
                                 y3="1.225174"
                                 z3="-0.224701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.560898"
                                 y3="0.000087"
                                 z3="-0.517129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.638423"
                                 y3="-0.916103"
                                 z3="1.826802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.638447"
                                 y3="0.915794"
                                 z3="1.826967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.444111"
                                 y3="0.912114"
                                 z3="1.351586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.444034"
                                 y3="-0.912732"
                                 z3="1.351279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="5.565071"
                                 y3="-0.000184"
                                 z3="0.173953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.511129"
                                 y3="-0.896469"
                                 z3="-0.961567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.511185"
                                 y3="0.896536"
                                 z3="-0.961276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.127922"
                                 y3="-2.174836"
                                 z3="0.575621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.127902"
                                 y3="2.174786"
                                 z3="0.576024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.408617"
                                 y3="-2.173863"
                                 z3="-0.462998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.408596"
                                 y3="2.174024"
                                 z3="-0.462599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.556026"
                                 y3="0.000134"
                                 z3="-0.975587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                        </bondArray>
                        <formula concise="C9H12O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.16009999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12O2S/c1-2-12(10,11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,5,12,10,11,8,9,4,6,2,3,1/E:(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.1,11.1/rA:24SO1O1CCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6;s6;s8;s9;s10s11;s4;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 1.639483 0.000000 1.639482 2.855931 0.000000 2.024052 2.973924 2.973936 0.000000 1.957324 2.894413 2.894416 3.152813 0.000000 2.875998 3.429842 3.429771 1.484141 4.461748 0.000000 2.826365 3.329918 3.329955 4.501620 1.525729 5.652330 0.000000 3.646813 4.433827 3.556871 2.521215 5.267358 1.421747 6.368567 0.000000 3.646819 3.556952 4.433716 2.521220 5.267426 1.421747 6.368606 2.453389 0.000000 4.826702 5.332354 4.629790 3.814850 6.576594 2.456150 7.592325 1.410116 2.828394 0.000000 4.826706 4.629912 5.332208 3.814853 6.576647 2.456150 7.592357 2.828393 1.410116 2.450236 0.000000 5.323052 5.419150 5.419000 4.320831 7.145255 2.836813 8.139490 2.447731 2.447732 1.415011 1.415011 0.000000 2.485746 3.804521 3.040218 1.100634 3.173895 2.192215 4.578045 2.720776 3.449204 4.115701 4.628996 4.895682 0.000000 2.485738 3.040128 3.804533 1.100633 3.173960 2.192219 4.578069 3.449205 2.720787 4.629001 4.115713 4.895691 1.831898 0.000000 2.468471 3.002244 3.771610 3.208641 1.102140 4.574506 2.216153 5.598926 5.183806 6.892313 6.560000 7.307122 3.382321 2.845655 0.000000 2.468471 3.771612 3.002226 3.208677 1.102140 4.574495 2.216155 5.183690 5.598985 6.559883 6.892336 7.307068 2.845626 3.382470 1.824846 0.000000 3.830579 4.333224 4.333264 5.312645 2.164773 6.571708 1.105799 7.306596 7.306651 8.578349 8.578395 9.152098 5.276617 5.276656 2.591829 2.591841 0.000000 2.999501 3.690648 2.915558 4.794286 2.180296 5.806931 1.103669 6.296666 6.636808 7.470805 7.759283 8.133815 4.772131 5.104693 3.124128 2.547197 1.789840 0.000000 2.999484 2.915495 3.690678 4.794249 2.180294 5.806923 1.103669 6.636791 6.296691 7.759287 7.470843 8.133843 5.104637 4.772082 2.547198 3.124127 1.789840 1.793005 0.000000 3.691220 4.810195 3.273407 2.732175 5.092306 2.181667 6.170160 1.095758 3.445577 2.177197 3.924000 3.441476 2.503964 3.773317 5.570895 4.805969 7.048873 5.982981 6.602644 0.000000 3.691232 3.273439 4.810100 2.732182 5.092431 2.181667 6.170233 3.445577 1.095758 3.924002 2.177197 3.441477 3.773321 2.503978 4.806157 5.571031 7.048975 6.602686 5.983019 4.349621 0.000000 5.606597 6.228535 5.135740 4.693573 7.316255 3.447630 8.276672 2.174316 3.923610 1.095249 3.442807 2.179948 4.817019 5.582889 7.731485 7.200061 9.255143 8.037580 8.508754 2.506053 5.019160 0.000000 5.606603 5.135855 6.228379 4.693577 7.316340 3.447629 8.276725 3.923609 2.174316 3.442807 1.095249 2.179948 5.582885 4.817033 7.200228 7.731543 9.255219 8.508757 8.037635 5.019159 2.506053 4.347887 0.000000 6.356370 6.363124 6.362962 5.416484 8.209961 3.932468 9.155684 3.439971 3.439972 2.180428 2.180428 1.095657 5.972870 5.972879 8.381505 8.381443 10.186170 9.111388 9.111424 4.346105 4.346106 2.511086 2.511086 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0333527 0.4110829 0.3876585</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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 5050 NPrTT= 25040 LenC2= 4667 LenP2D= 15440.</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= 152 RedAO= T EigKep= 1.16D-03 NBF= 152</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24.</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">-897.201568860085</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.202883423754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001314563669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.596042797363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.393159373609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.652755280385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056712483022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.706673117174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053917836789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.707367696660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000694579486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.707742683932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000374987272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.707763488451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020804519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.707764315855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000827403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.707834688081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070372226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.707835070617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000382536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.707835024710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000045907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.707835091794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.707835094977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.707835095528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.707835095573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.707835095584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-897.707835096</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.958610644029e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.764942015740e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.144141904058e+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=69491452.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89734 IEndB=       89734 NGot=   939524096 MDV=   871823357</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   871823357 LenY=   871799812</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=  11628 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">2.57054129e-01 -3.82964895e-04 1.77394087e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">16 8 8 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">0.022123999 -0.000029672 0.136694071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014259760 0.165871081 -0.095285317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014263442 -0.165829211 -0.095362999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044391253 -0.000010767 0.056184437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.059600022 -0.000008903 0.036612334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002215670 -0.000001914 0.004307118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009920563 0.000002869 -0.010153698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002988269 -0.005847142 0.000413387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002990876 0.005849992 0.000414051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004614671 -0.009847222 -0.002197790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004612578 0.009849199 -0.002198187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008583532 -0.000000506 -0.003400799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006268172 -0.001320815 -0.009212869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006269994 0.001323799 -0.009212863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008303507 0.001848696 -0.004768487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008303722 -0.001846399 -0.004769759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002226412 -0.000001035 0.004052378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001693091 -0.002062311 -0.000769105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001692925 0.002062307 -0.000768157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002653726 -0.003205737 0.001384471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002652758 0.003203304 0.001384494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002110807 -0.003781182 -0.000791361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002109651 0.003781076 -0.000791446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004971522 0.000000492 -0.001763905</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.165871081</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.038008464</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">-897.789851569722</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.789899705066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048135344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.789884173471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000015531595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.789903227853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019054382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.789904173200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000945347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.789904180488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.789904183833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.789904184031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.789904184045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.789904184059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.789904184074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-897.789904184</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.941954081855e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.682292962711e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.104368470311e+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=69491452.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89734 IEndB=       89734 NGot=   939524096 MDV=   871823357</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   871823357 LenY=   871799812</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=  11628 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="152">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="152">O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="152">-88.265652 -18.749149 -18.749147 -9.956144 -9.955303 -9.932715 -9.916940 -9.916917 -9.916496 -9.914443 -9.914417 -9.909295 -7.858539 -5.878651 -5.876464 -5.875245 -0.946044 -0.858120 -0.791253 -0.736252 -0.723896 -0.684035 -0.657989 -0.611795 -0.556822 -0.556766 -0.535170 -0.471739 -0.447941 -0.444445 -0.433477 -0.425077 -0.400890 -0.387467 -0.385201 -0.381259 -0.369592 -0.364266 -0.351369 -0.333843 -0.329873 -0.317287 -0.308381 -0.250284 -0.236628 -0.227559 -0.224432 -0.221763 -0.212646 -0.090545 -0.045399 -0.043863 -0.018904 -0.002371 0.024654 0.054639 0.087695 0.093594 0.096214 0.116640 0.123676 0.127353 0.137097 0.147789 0.149180 0.154467 0.155317 0.170572 0.176117 0.180544 0.214998 0.220763 0.244322 0.255410 0.257682 0.263184 0.269833 0.277278 0.281074 0.290276 0.303032 0.317127 0.327645 0.340049 0.349805 0.352214 0.362782 0.368680 0.388220 0.393346 0.394616 0.413163 0.426499 0.453495 0.458147 0.478492 0.495558 0.525406 0.569066 0.581443 0.592109 0.611044 0.628196 0.650650 0.661629 0.689701 0.706646 0.727312 0.766968 0.771418 0.798780 0.805167 0.814398 0.825196 0.879194 0.897011 0.916533 0.923127 0.931919 0.964752 1.004664 1.009501 1.041768 1.055279 1.073869 1.103215 1.114619 1.135003 1.160733 1.198696 1.225450 1.287335 1.323901 1.390274 1.476603 1.499482 5.108680 5.126619 5.208375 7.282543 22.294367 22.488291 22.512646 22.542093 22.596052 22.609820 22.651754 22.662175 22.764553 41.422501 41.445544 191.508312</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="152">121.097947 29.119749 29.120032 15.956363 15.954743 15.955596 15.953926 15.956155 15.956179 15.955690 15.956130 15.956945 18.404396 17.466743 17.472590 17.474755 2.591010 2.851446 1.498017 1.658653 1.474695 1.610660 1.824690 1.789245 1.426041 1.963380 1.652193 1.033046 1.406394 1.146143 1.083308 1.441049 1.862103 1.548109 1.285161 1.397622 1.317276 1.973332 1.286811 1.146315 1.076076 1.434220 1.358615 1.537960 1.285561 2.098868 2.121331 2.328477 1.831957 2.349615 1.392691 2.525218 2.442037 2.197926 2.749981 1.126216 1.425814 1.265773 1.162766 1.240930 1.312998 1.182635 1.154016 1.093910 1.322769 1.169501 1.272139 1.290509 0.994289 1.174666 0.912773 1.141717 1.385176 1.256750 1.450470 1.370727 1.297258 1.415660 1.312729 1.385479 1.319590 1.875971 1.396474 1.682103 1.860991 1.664587 1.800012 1.755834 1.999866 1.902819 1.815908 1.853267 2.099312 2.287066 2.175757 1.739430 1.999268 2.369761 2.603084 2.545318 1.987931 3.295840 2.029355 1.918893 2.595861 2.307709 2.954520 2.604867 2.689652 2.720723 2.587320 2.732243 2.731238 2.524381 3.099445 2.960204 3.046853 2.935066 3.031356 2.965240 2.829289 2.958968 2.985237 2.661086 2.598568 2.702366 2.724420 2.610144 2.656131 2.754157 2.590879 3.141747 2.838910 4.420959 3.451852 4.238097 13.868254 13.882374 13.800001 29.693344 57.408229 57.408764 57.409942 57.406176 57.401376 57.381436 57.386186 57.395685 57.380550 105.858069 105.855586 495.228883</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.941954081855D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT838.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-27T15:25:41.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">S O O 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="24">1.199468 -0.600970 -0.600964 -0.829865 -0.556765 0.441340 -0.677956 -0.344836 -0.344764 -0.221279 -0.221281 -0.235512 0.272877 0.272880 0.254447 0.254448 0.231151 0.257979 0.257978 0.245603 0.245629 0.232554 0.232554 0.235283</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="44">-9.93271 -9.91694 -9.91692 -9.91650 -9.91444 -9.91442 -9.90929 -7.85854 -5.87865 -5.87646 -5.87525 -0.94604 -0.85812 -0.79125 -0.73625 -0.72390 -0.68404 -0.65799 -0.61180 -0.55682 -0.55677 -0.53517 -0.47174 -0.44794 -0.44445 -0.43348 -0.42508 -0.40089 -0.38747 -0.38520 -0.38126 -0.36959 -0.36427 -0.35137 -0.33384 -0.32987 -0.31729 -0.30838 -0.25028 -0.23663 -0.22756 -0.22443 -0.22176 -0.21265</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="103">-0.09054 -0.04540 -0.04386 -0.01890 -0.00237 0.02465 0.05464 0.08770 0.09359 0.09621 0.11664 0.12368 0.12735 0.13710 0.14779 0.14918 0.15447 0.15532 0.17057 0.17612 0.18054 0.21500 0.22076 0.24432 0.25541 0.25768 0.26318 0.26983 0.27728 0.28107 0.29028 0.30303 0.31713 0.32764 0.34005 0.34980 0.35221 0.36278 0.36868 0.38822 0.39335 0.39462 0.41316 0.42650 0.45350 0.45815 0.47849 0.49556 0.52541 0.56907 0.58144 0.59211 0.61104 0.62820 0.65065 0.66163 0.68970 0.70665 0.72731 0.76697 0.77142 0.79878 0.80517 0.81440 0.82520 0.87919 0.89701 0.91653 0.92313 0.93192 0.96475 1.00466 1.00950 1.04177 1.05528 1.07387 1.10321 1.11462 1.13500 1.16073 1.19870 1.22545 1.28733 1.32390 1.39027 1.47660 1.49948 5.10868 5.12662 5.20838 7.28254 22.29437 22.48829 22.51265 22.54209 22.59605 22.60982 22.65175 22.66218 22.76455 41.42250 41.44554 191.50831</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="152">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="152">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="152">-88.26565 -18.74915 -18.74915 -9.95614 -9.95530 -9.93271 -9.91694 -9.91692 -9.91650 -9.91444 -9.91442 -9.90929 -7.85854 -5.87865 -5.87646 -5.87525 -0.94604 -0.85812 -0.79125 -0.73625 -0.72390 -0.68404 -0.65799 -0.61180 -0.55682 -0.55677 -0.53517 -0.47174 -0.44794 -0.44445 -0.43348 -0.42508 -0.40089 -0.38747 -0.38520 -0.38126 -0.36959 -0.36427 -0.35137 -0.33384 -0.32987 -0.31729 -0.30838 -0.25028 -0.23663 -0.22756 -0.22443 -0.22176 -0.21265 -0.09054 -0.04540 -0.04386 -0.01890 -0.00237 0.02465 0.05464 0.08770 0.09359 0.09621 0.11664 0.12368 0.12735 0.13710 0.14779 0.14918 0.15447 0.15532 0.17057 0.17612 0.18054 0.21500 0.22076 0.24432 0.25541 0.25768 0.26318 0.26983 0.27728 0.28107 0.29028 0.30303 0.31713 0.32764 0.34005 0.34980 0.35221 0.36278 0.36868 0.38822 0.39335 0.39462 0.41316 0.42650 0.45350 0.45815 0.47849 0.49556 0.52541 0.56907 0.58144 0.59211 0.61104 0.62820 0.65065 0.66163 0.68970 0.70665 0.72731 0.76697 0.77142 0.79878 0.80517 0.81440 0.82520 0.87919 0.89701 0.91653 0.92313 0.93192 0.96475 1.00466 1.00950 1.04177 1.05528 1.07387 1.10321 1.11462 1.13500 1.16073 1.19870 1.22545 1.28733 1.32390 1.39027 1.47660 1.49948 5.10868 5.12662 5.20838 7.28254 22.29437 22.48829 22.51265 22.54209 22.59605 22.60982 22.65175 22.66218 22.76455 41.42250 41.44554 191.50831</array>
                        <matrix cols="152"
                                dataType="xsd:double"
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                                rows="152">0.74108 1.22732 0.97806 1.00590 1.14460 0.59640 1.79797 1.79555 1.79712 0.21041 0.20817 0.20977 0.69809 0.69319 0.69376 0.56006 0.24107 0.45957 1.13287 0.85894 0.97670 1.02358 1.22913 0.88530 1.14115 0.52056 0.33520 0.46549 1.13287 0.85894 0.97670 1.02358 1.22913 0.88541 1.14105 0.52056 0.33526 0.46543 1.17441 0.81397 0.72643 0.83216 0.84458 0.96257 0.81077 0.12179 0.31579 0.16312 1.17443 0.81413 0.73207 0.72558 0.77161 0.95740 0.88023 0.09823 0.21932 0.13167 1.17436 0.81405 0.75427 0.36972 0.85732 0.92582 0.81560 -0.11320 -0.24472 0.12937 1.17420 0.81441 0.72348 0.69184 0.87104 0.95487 0.89635 0.13789 0.21941 0.15717 1.17442 0.81405 0.75696 0.55011 0.89509 0.92906 0.77741 0.08205 0.15159 0.21570 1.17442 0.81405 0.75696 0.55011 0.89509 0.92906 0.77741 0.08206 0.15158 0.21571 1.17442 0.81415 0.75696 0.51772 0.89031 0.93424 0.78059 0.05384 0.09135 0.20444 1.17442 0.81415 0.75696 0.51772 0.89031 0.93425 0.78059 0.05384 0.09136 0.20442 1.17444 0.81416 0.75823 0.53435 0.90843 0.91120 0.77572 0.16038 -0.03315 0.22353 0.50734 0.23000 0.50734 0.22999 0.50700 0.24222 0.50700 0.24222 0.50527 0.26667 0.50466 0.23762 0.50465 0.23762 0.51448 0.24502 0.51448 0.24501 0.51538 0.25366 0.51538 0.25366 0.51542 0.25221</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">S O O 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="24">0.941908 -0.568925 -0.568923 -0.765602 -0.504669 0.517414 -0.640662 -0.346445 -0.346450 -0.218016 -0.218015 -0.227304 0.262664 0.262670 0.250774 0.250776 0.228063 0.257721 0.257722 0.240507 0.240510 0.230956 0.230956 0.232370</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.34762139e-01 -3.12600202e-04 1.89081132e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.3425 -0.0008 4.8060</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8182</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-60.7397 -80.6381 -83.1510</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0025 11.8092 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.1032 -5.7952 -8.3080 -0.0025 11.8092 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-25.7780 -0.0056 7.9600 -44.0006 -0.0037 -5.2538 -14.6516 0.0018 11.9563 -0.0024</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2789.4015 -479.3748 -331.0483 -0.0028 105.5405 0.0068 -0.0054 17.9283 -0.0101 -598.7348 -600.7150 -143.0196 0.0002 27.1385 0.0108</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-897.7899042</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.934E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.241E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.4853861,-4.3085802,-6.1768059,-0.0018587,8.7798387,-0.0000273</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H12O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1347621 -0.0003126 1.8908113</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="1.75255795"
                        y3="0.0000239"
                        z3="-0.19763553">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000560219 0.000000684 -0.000879989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000010585 -0.000743665 0.000315374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000010412 0.000743151 0.000315499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000513172 -0.000000036 0.000368959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000241191 0.000000032 -0.000457258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000057332 -0.000000089 -0.000046255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000493760 0.000000114 -0.000316485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000088441 -0.000061689 0.000043765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000088484 0.000061603 0.000043742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000036024 -0.000037621 0.000022615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000036085 0.000037679 0.000022625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000039081 0.000000001 -0.000033449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000007264 -0.000013957 0.000002846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000007448 0.000013968 0.000002793</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000004335 -0.000020011 0.000123309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000004323 0.000019899 0.000123225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000131481 -0.000000054 0.000237123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000153124 0.000024305 0.000079631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000153106 -0.000024326 0.000079640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000026226 -0.000022653 -0.000011394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000026214 0.000022661 -0.000011336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000006100 -0.000026793 -0.000004134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000006111 0.000026797 -0.000004112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000028065 0.000000000 -0.000016735</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.64476612"
                        y3="1.42811395"
                        z3="-0.9956617"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.64460521"
                        y3="-1.42781721"
                        z3="-0.99608188"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.36871958"
                        y3="-0.00010173"
                        z3="1.2794487"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.47398015"
                        y3="-0.00020639"
                        z3="0.73393536"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.98739741"
                        y3="-0.00003504"
                        z3="0.67643967"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.57622884"
                        y3="-0.0000726"
                        z3="-0.32100393"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.63530648"
                        y3="-1.22669783"
                        z3="0.36519071"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.63529454"
                        y3="1.22669162"
                        z3="0.36541696"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.9160047"
                        y3="-1.22506113"
                        z3="-0.22492551"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.91599221"
                        y3="1.22517442"
                        z3="-0.22470123"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.56089759"
                        y3="0.00008663"
                        z3="-0.51712855"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.63842294"
                        y3="-0.91610346"
                        z3="1.82680173"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.63844659"
                        y3="0.9157943"
                        z3="1.82696665"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.44411106"
                        y3="0.91211431"
                        z3="1.35158583"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.44403388"
                        y3="-0.91273176"
                        z3="1.35127926"/>
                  <atom elementType="H"
                        id="a17"
                        x3="5.56507137"
                        y3="-0.00018382"
                        z3="0.17395312"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.51112877"
                        y3="-0.89646916"
                        z3="-0.96156699"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.51118464"
                        y3="0.89653617"
                        z3="-0.96127572"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.12792235"
                        y3="-2.17483558"
                        z3="0.57562109"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.1279024"
                        y3="2.17478589"
                        z3="0.57602371"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.40861747"
                        y3="-2.17386274"
                        z3="-0.46299759"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.40859598"
                        y3="2.17402442"
                        z3="-0.46259928"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.55602596"
                        y3="0.00013384"
                        z3="-0.97558688"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.16009999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H12O2S/c1-2-12(10,11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,5,12,10,11,8,9,4,6,2,3,1/E:(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.1,11.1/rA:24SO1O1CCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6;s6;s8;s9;s10s11;s4;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000248355</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-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">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H12O2S)]</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="1.75256"
                        y3="0.00002"
                        z3="-0.19764"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.64477"
                        y3="1.42811"
                        z3="-0.99566"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.64461"
                        y3="-1.42782"
                        z3="-0.99608"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.36872"
                        y3="-0.0001"
                        z3="1.27945"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.47398"
                        y3="-0.00021"
                        z3="0.73394"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.9874"
                        y3="-0.00004"
                        z3="0.67644"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.57623"
                        y3="-0.00007"
                        z3="-0.3210"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.63531"
                        y3="-1.2267"
                        z3="0.36519"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.6353"
                        y3="1.22669"
                        z3="0.36542"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.91601"
                        y3="-1.22506"
                        z3="-0.22493"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.91599"
                        y3="1.22517"
                        z3="-0.2247"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.5609"
                        y3="0.00009"
                        z3="-0.51713"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.63842"
                        y3="-0.9161"
                        z3="1.8268"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.63845"
                        y3="0.91579"
                        z3="1.82697"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.44411"
                        y3="0.91211"
                        z3="1.35159"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.44403"
                        y3="-0.91273"
                        z3="1.35128"/>
                  <atom elementType="H"
                        id="a17"
                        x3="5.56507"
                        y3="-0.00018"
                        z3="0.17395"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.51113"
                        y3="-0.89647"
                        z3="-0.96157"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.51119"
                        y3="0.89654"
                        z3="-0.96128"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.12792"
                        y3="-2.17484"
                        z3="0.57562"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.1279"
                        y3="2.17479"
                        z3="0.57602"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.40862"
                        y3="-2.17386"
                        z3="-0.4630"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.4086"
                        y3="2.17402"
                        z3="-0.4626"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.55603"
                        y3="0.00013"
                        z3="-0.97559"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
               </bondArray>
               <formula concise="C9H12O2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.16009999999994</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/C9H12O2S/c1-2-12(10,11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,5,12,10,11,8,9,4,6,2,3,1/E:(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.1,11.1/rA:24SO1O1CCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6;s6;s8;s9;s10s11;s4;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;s12;/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-6997.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=000248355-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">000248355</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">32 16 16 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="24">31.9720718 15.9949146 15.9949146 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="24">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="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000893 0.000225 0.011104 0.002801</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.104022e-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">785.9391583263</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">152</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">348</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">152</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">49</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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="1.752558"
                                 y3="0.000024"
                                 z3="-0.197636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.644766"
                                 y3="1.428114"
                                 z3="-0.995662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.644605"
                                 y3="-1.427817"
                                 z3="-0.996082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.36872"
                                 y3="-0.000102"
                                 z3="1.279449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.47398"
                                 y3="-0.000206"
                                 z3="0.733935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.987397"
                                 y3="-0.000035"
                                 z3="0.67644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.576229"
                                 y3="-0.000073"
                                 z3="-0.321004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.635306"
                                 y3="-1.226698"
                                 z3="0.365191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.635295"
                                 y3="1.226692"
                                 z3="0.365417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.916005"
                                 y3="-1.225061"
                                 z3="-0.224926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.915992"
                                 y3="1.225174"
                                 z3="-0.224701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.560898"
                                 y3="0.000087"
                                 z3="-0.517129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.638423"
                                 y3="-0.916103"
                                 z3="1.826802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.638447"
                                 y3="0.915794"
                                 z3="1.826967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.444111"
                                 y3="0.912114"
                                 z3="1.351586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.444034"
                                 y3="-0.912732"
                                 z3="1.351279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="5.565071"
                                 y3="-0.000184"
                                 z3="0.173953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.511129"
                                 y3="-0.896469"
                                 z3="-0.961567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.511185"
                                 y3="0.896536"
                                 z3="-0.961276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.127922"
                                 y3="-2.174836"
                                 z3="0.575621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.127902"
                                 y3="2.174786"
                                 z3="0.576024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.408617"
                                 y3="-2.173863"
                                 z3="-0.462998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.408596"
                                 y3="2.174024"
                                 z3="-0.462599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.556026"
                                 y3="0.000134"
                                 z3="-0.975587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                        </bondArray>
                        <formula concise="C9H12O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.16009999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12O2S/c1-2-12(10,11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,5,12,10,11,8,9,4,6,2,3,1/E:(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.1,11.1/rA:24SO1O1CCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6;s6;s8;s9;s10s11;s4;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 1.639483 0.000000 1.639482 2.855931 0.000000 2.024052 2.973924 2.973936 0.000000 1.957324 2.894413 2.894416 3.152812 0.000000 2.875998 3.429842 3.429771 1.484141 4.461747 0.000000 2.826365 3.329918 3.329955 4.501620 1.525729 5.652330 0.000000 3.646813 4.433827 3.556871 2.521215 5.267358 1.421747 6.368567 0.000000 3.646819 3.556952 4.433716 2.521221 5.267426 1.421748 6.368607 2.453390 0.000000 4.826703 5.332354 4.629790 3.814851 6.576594 2.456151 7.592325 1.410117 2.828395 0.000000 4.826705 4.629911 5.332207 3.814853 6.576647 2.456150 7.592357 2.828393 1.410116 2.450235 0.000000 5.323053 5.419151 5.419001 4.320832 7.145255 2.836814 8.139490 2.447733 2.447732 1.415011 1.415011 0.000000 2.485746 3.804521 3.040218 1.100633 3.173895 2.192214 4.578045 2.720776 3.449204 4.115702 4.628995 4.895683 0.000000 2.485738 3.040129 3.804533 1.100633 3.173960 2.192219 4.578069 3.449205 2.720788 4.629001 4.115713 4.895692 1.831897 0.000000 2.468471 3.002244 3.771610 3.208640 1.102140 4.574506 2.216153 5.598926 5.183807 6.892313 6.560000 7.307123 3.382321 2.845655 0.000000 2.468472 3.771612 3.002226 3.208677 1.102141 4.574495 2.216155 5.183690 5.598986 6.559883 6.892335 7.307069 2.845626 3.382470 1.824846 0.000000 3.830579 4.333223 4.333263 5.312644 2.164773 6.571707 1.105799 7.306595 7.306651 8.578349 8.578395 9.152098 5.276616 5.276656 2.591829 2.591841 0.000000 2.999501 3.690648 2.915559 4.794286 2.180296 5.806931 1.103669 6.296666 6.636809 7.470805 7.759283 8.133816 4.772131 5.104692 3.124128 2.547197 1.789840 0.000000 2.999484 2.915496 3.690679 4.794249 2.180294 5.806923 1.103670 6.636791 6.296692 7.759287 7.470844 8.133844 5.104638 4.772082 2.547199 3.124127 1.789840 1.793005 0.000000 3.691220 4.810195 3.273407 2.732175 5.092306 2.181667 6.170160 1.095758 3.445578 2.177197 3.924000 3.441477 2.503964 3.773317 5.570895 4.805969 7.048873 5.982981 6.602644 0.000000 3.691231 3.273439 4.810100 2.732183 5.092430 2.181667 6.170233 3.445577 1.095758 3.924002 2.177198 3.441478 3.773320 2.503978 4.806156 5.571031 7.048975 6.602686 5.983019 4.349622 0.000000 5.606597 6.228535 5.135739 4.693574 7.316254 3.447630 8.276671 2.174316 3.923610 1.095249 3.442807 2.179949 4.817020 5.582889 7.731484 7.200061 9.255143 8.037579 8.508754 2.506053 5.019161 0.000000 5.606603 5.135855 6.228379 4.693578 7.316339 3.447629 8.276725 3.923609 2.174315 3.442806 1.095249 2.179948 5.582885 4.817034 7.200228 7.731543 9.255219 8.508757 8.037636 5.019159 2.506053 4.347887 0.000000 6.356370 6.363124 6.362962 5.416485 8.209961 3.932468 9.155685 3.439972 3.439972 2.180427 2.180428 1.095657 5.972870 5.972880 8.381505 8.381443 10.186169 9.111388 9.111425 4.346106 4.346107 2.511087 2.511085 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H12O2S</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="1.426181"
                                 y3="0.000021"
                                 z3="-0.163859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.32333"
                                 y3="1.428029"
                                 z3="-0.962684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.323212"
                                 y3="-1.427902"
                                 z3="-0.962816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.03319"
                                 y3="0.000024"
                                 z3="1.304598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.14178"
                                 y3="-0.00009"
                                 z3="0.778392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.319153"
                                 y3="0.00001"
                                 z3="0.693173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.250564"
                                 y3="-0.000047"
                                 z3="-0.269677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.965098"
                                 y3="-1.226694"
                                 z3="0.378028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.965123"
                                 y3="1.226696"
                                 z3="0.378005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.242105"
                                 y3="-1.225135"
                                 z3="-0.220037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.242128"
                                 y3="1.2251"
                                 z3="-0.22006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.885187"
                                 y3="-0.000026"
                                 z3="-0.516366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.2995"
                                 y3="-0.915917"
                                 z3="1.853709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.299497"
                                 y3="0.91598"
                                 z3="1.853689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.108061"
                                 y3="0.912292"
                                 z3="1.395753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.108011"
                                 y3="-0.912554"
                                 z3="1.39563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="5.236311"
                                 y3="-0.000094"
                                 z3="0.231415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.189459"
                                 y3="-0.896509"
                                 z3="-0.910542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.189488"
                                 y3="0.896496"
                                 z3="-0.910432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.459018"
                                 y3="-2.174803"
                                 z3="0.591703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.459062"
                                 y3="2.174819"
                                 z3="0.591665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.733215"
                                 y3="-2.173968"
                                 z3="-0.461069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.733257"
                                 y3="2.173919"
                                 z3="-0.461111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.877447"
                                 y3="-0.00004"
                                 z3="-0.980999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                        </bondArray>
                        <formula concise="C9H12O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.16009999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12O2S/c1-2-12(10,11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,5,12,10,11,8,9,4,6,2,3,1/E:(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.1,11.1/rA:24SO1O1CCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6;s6;s8;s9;s10s11;s4;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0333525 0.4110829 0.3876585</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= 5050 NPrTT= 25040 LenC2= 4667 LenP2D= 15440.</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= 152 RedAO= T EigKep= 1.16D-03 NBF= 152</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24.</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">-897.235303680507</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.818520219474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.416783461033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.456178487329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.637658267856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.460970889037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004792401708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.734202463098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.273231574061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.784762057581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050559594483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.788612150879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003850093297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.789597311016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000985160137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.789722390021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125079005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.789731094067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008704046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.789732372766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001278700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.789906988948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000174616182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.789905699606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001289342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.789907425343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001725737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.789907275017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000150326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.789907489406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000214390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.789907496287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.789907496479</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">-897.789907496504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.789907496514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-897.789907497</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.941954004297e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.682292920283e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.104368454030e+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=69491704.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89986 IEndB=       89986 NGot=   939524096 MDV=   871823105</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   871823105 LenY=   871799560</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=  11628 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 939523700 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=69408903.</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= 11628 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 6.73D-15 1.33D-09 XBig12= 4.48D+02 1.65D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 6.73D-15 1.33D-09 XBig12= 2.30D+02 4.42D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 6.73D-15 1.33D-09 XBig12= 5.61D-01 1.87D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 6.73D-15 1.33D-09 XBig12= 1.20D-04 1.53D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">46 vectors produced by pass 4 Test12= 6.73D-15 1.33D-09 XBig12= 3.03D-08 2.48D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 6.73D-15 1.33D-09 XBig12= 4.07D-12 1.88D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 6.73D-15 1.33D-09 XBig12= 7.62D-16 4.02D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 343 with 75 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 136.67 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">200.104 0.000 122.166 14.267 0.000 87.736</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">335.507 0.003 311.209 34.487 0.002 180.098</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">PT859.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-27T15:29:37.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-88.26565 -18.74915 -18.74915 -9.95614 -9.95530 -9.93271 -9.91694 -9.91692 -9.91650 -9.91444 -9.91442 -9.90930 -7.85854 -5.87865 -5.87646 -5.87525 -0.94604 -0.85812 -0.79125 -0.73625 -0.72390 -0.68404 -0.65799 -0.61180 -0.55682 -0.55677 -0.53517 -0.47174 -0.44794 -0.44445 -0.43348 -0.42508 -0.40089 -0.38747 -0.38520 -0.38126 -0.36959 -0.36427 -0.35137 -0.33384 -0.32987 -0.31729 -0.30838 -0.25028 -0.23663 -0.22756 -0.22443 -0.22176 -0.21265</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="103">-0.09054 -0.04540 -0.04386 -0.01890 -0.00237 0.02465 0.05464 0.08770 0.09359 0.09621 0.11664 0.12368 0.12735 0.13710 0.14779 0.14918 0.15447 0.15532 0.17057 0.17612 0.18054 0.21500 0.22077 0.24432 0.25541 0.25768 0.26318 0.26983 0.27728 0.28108 0.29028 0.30303 0.31713 0.32764 0.34005 0.34981 0.35221 0.36278 0.36868 0.38822 0.39335 0.39462 0.41316 0.42650 0.45350 0.45815 0.47849 0.49556 0.52541 0.56907 0.58144 0.59211 0.61104 0.62820 0.65064 0.66163 0.68970 0.70664 0.72732 0.76697 0.77142 0.79878 0.80517 0.81440 0.82520 0.87919 0.89701 0.91653 0.92313 0.93192 0.96475 1.00466 1.00950 1.04177 1.05528 1.07387 1.10321 1.11462 1.13500 1.16073 1.19870 1.22545 1.28733 1.32390 1.39027 1.47660 1.49948 5.10868 5.12662 5.20837 7.28254 22.29437 22.48829 22.51265 22.54209 22.59605 22.60982 22.65175 22.66218 22.76455 41.42250 41.44554 191.50831</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">S O O 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="24">0.941887 -0.568920 -0.568919 -0.765596 -0.504665 0.517419 -0.640656 -0.346449 -0.346454 -0.218014 -0.218012 -0.227302 0.262665 0.262671 0.250773 0.250775 0.228063 0.257720 0.257721 0.240505 0.240509 0.230955 0.230955 0.232370</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">S O O C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">0.941887 -0.568920 -0.568919 -0.240260 -0.003117 0.517419 0.102847 -0.105943 -0.105945 0.012941 0.012943 0.005067</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.23008582e-01 -1.20070302e-04 1.89161513e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.00103512e+02 1.75533260e-05 1.22166043e+02 1.42672506e+01 3.79052091e-05 8.77364085e+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">-7.9398 -0.0027 -0.0024 -0.0014 4.3533 7.9025 24.6300 33.2641 45.1160</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="66">22.1501 31.8452 44.5272 57.6476 119.5578 185.8154 188.8218 199.6363 227.2600 270.0758 314.4046 340.1238 366.9573 401.2114 474.0647 505.3059 532.5177 582.1261 616.2274 692.7114 769.0933 781.7535 796.5898 813.9139 844.8035 857.5870 925.0125 925.0484 974.9420 976.6813 989.1296 998.9153 1027.3690 1027.9304 1064.5327 1076.7588 1121.1087 1173.0615 1176.0355 1193.7122 1234.5269 1238.8837 1245.9769 1331.2038 1389.9070 1396.6001 1412.4994 1426.4637 1443.7710 1464.5450 1483.3630 1485.2605 1590.5487 1612.2442 2991.8411 3039.4478 3051.3708 3085.3904 3101.1049 3129.3813 3134.4870 3135.4016 3142.8638 3145.1473 3156.4148 3169.8942</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">4.1773 3.2321 3.3394 4.9413 5.1693 5.8982 3.6902 1.7694 4.1004 1.8903 8.2014 2.0602 4.4627 2.7610 4.2913 7.1920 5.5559 4.7803 6.2992 1.6930 2.0663 1.2126 9.5426 4.2731 1.2827 2.0570 2.5100 1.4406 1.5259 1.3984 5.4811 1.3699 2.1905 1.3133 2.6539 1.5322 1.1718 1.1751 1.0528 1.1114 2.8671 1.2490 1.2564 1.2725 8.8725 1.1680 1.1278 1.1637 2.2276 1.0344 1.0508 2.3407 5.9585 6.0167 1.0362 1.0562 1.0563 1.0975 1.1019 1.0849 1.1096 1.0888 1.1113 1.0928 1.0971 1.1018</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0012 0.0019 0.0039 0.0097 0.0435 0.1200 0.0775 0.0415 0.1248 0.0812 0.4777 0.1404 0.3541 0.2619 0.5682 1.0820 0.9283 0.9544 1.4093 0.4787 0.7201 0.4366 3.5677 1.6678 0.5394 0.8913 1.2654 0.7263 0.8545 0.7860 3.1596 0.8054 1.3622 0.8176 1.7719 1.0467 0.8677 0.9527 0.8579 0.9330 2.5745 1.1295 1.1492 1.3286 10.0988 1.3422 1.3257 1.3951 2.7358 1.3072 1.3622 3.0423 8.8814 9.2145 5.4647 5.7491 5.7949 6.1557 6.2436 6.2600 6.4231 6.3062 6.4674 6.3688 6.4399 6.5230</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">3.1296 0.0906 0.9853 4.2487 3.3028 12.4260 0.0191 0.5836 16.1452 0.8208 13.8569 0.1133 11.3144 0.0125 27.9012 47.3060 3.3794 14.9296 0.0053 51.3626 14.8349 1.6531 68.0791 12.4329 0.0123 22.1244 53.7791 2.0250 26.7423 0.1082 0.4301 0.0283 4.8201 1.7681 13.7246 16.9443 0.5313 21.5032 0.0000 0.1926 12.6042 0.7149 17.3972 0.4436 1.2864 28.7854 0.0359 5.7053 12.0383 19.9466 13.1624 7.6671 0.6364 1.9482 20.8215 8.9699 16.4438 9.5078 2.7989 0.9399 7.7640 1.2338 2.1108 17.4350 28.8095 19.4392</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">16 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="4752">0.00 0.04 0.00 0.16 0.12 0.11 -0.16 0.12 -0.11 0.00 0.11 0.00 0.00 -0.23 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 0.01 0.00 0.12 -0.01 0.00 -0.12 0.01 -0.07 0.12 -0.01 -0.07 -0.12 0.00 -0.11 0.00 0.01 0.16 0.07 -0.01 0.16 -0.07 0.04 -0.36 0.21 -0.04 -0.36 -0.21 0.00 -0.14 0.00 -0.01 0.11 -0.19 0.01 0.11 0.19 0.02 0.03 0.21 -0.02 0.03 -0.21 0.02 -0.10 0.21 -0.02 -0.10 -0.21 0.00 -0.16 0.00 0.00 -0.06 0.00 -0.05 -0.04 0.04 0.05 -0.04 -0.04 0.00 -0.12 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.26 0.00 -0.10 -0.02 0.09 0.10 -0.02 -0.09 -0.11 0.05 0.09 0.11 0.05 -0.09 0.00 0.08 0.00 -0.03 -0.15 -0.04 0.03 -0.15 0.04 -0.09 -0.11 0.14 0.09 -0.11 -0.14 0.00 0.33 0.00 0.12 0.34 -0.12 -0.12 0.34 0.12 -0.19 -0.05 0.17 0.19 -0.05 -0.17 -0.19 0.07 0.17 0.19 0.07 -0.17 0.00 0.13 0.00 0.00 0.06 0.00 -0.10 0.10 0.08 0.10 0.10 -0.08 0.00 -0.10 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 0.00 -0.22 0.00 -0.07 -0.04 0.09 0.07 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                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-897.643438</scalar>
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               </property>
               <property>
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                        <array dataType="xsd:double" id="a1.34" size="3">-0.000044550 0.000038119 0.000023274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000039104 -0.000000610 -0.000029350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000006784 -0.000015986 0.000003874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000007074 0.000015573 0.000003611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000007207 -0.000019479 0.000123122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000007167 0.000019817 0.000122851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000131458 -0.000000066 0.000237137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000155444 0.000025511 0.000078277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000155268 -0.000025910 0.000078440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000028234 -0.000022371 -0.000013436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000028155 0.000022365 -0.000013525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000006077 -0.000026508 -0.000003919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000006193 0.000026500 -0.000003859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000027940 0.000000055 -0.000017756</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.644766"
                        y3="1.428114"
                        z3="-0.995662"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.644605"
                        y3="-1.427817"
                        z3="-0.996082"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.36872"
                        y3="-0.000102"
                        z3="1.279449"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.47398"
                        y3="-0.000206"
                        z3="0.733935"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.987397"
                        y3="-0.000035"
                        z3="0.67644"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.576229"
                        y3="-0.000073"
                        z3="-0.321004"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.635306"
                        y3="-1.226698"
                        z3="0.365191"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.635295"
                        y3="1.226692"
                        z3="0.365417"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.916005"
                        y3="-1.225061"
                        z3="-0.224926"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.915992"
                        y3="1.225174"
                        z3="-0.224701"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.560898"
                        y3="0.000087"
                        z3="-0.517129"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.638423"
                        y3="-0.916103"
                        z3="1.826802"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.638447"
                        y3="0.915794"
                        z3="1.826967"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.444111"
                        y3="0.912114"
                        z3="1.351586"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.444034"
                        y3="-0.912732"
                        z3="1.351279"/>
                  <atom elementType="H"
                        id="a17"
                        x3="5.565071"
                        y3="-0.000184"
                        z3="0.173953"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.511129"
                        y3="-0.896469"
                        z3="-0.961567"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.511185"
                        y3="0.896536"
                        z3="-0.961276"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.127922"
                        y3="-2.174836"
                        z3="0.575621"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.127902"
                        y3="2.174786"
                        z3="0.576024"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.408617"
                        y3="-2.173863"
                        z3="-0.462998"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.408596"
                        y3="2.174024"
                        z3="-0.462599"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.556026"
                        y3="0.000134"
                        z3="-0.975587"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.16009999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H12O2S/c1-2-12(10,11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,5,12,10,11,8,9,4,6,2,3,1/E:(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.1,11.1/rA:24SO1O1CCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6;s6;s8;s9;s10s11;s4;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
