<?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">000290787</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.23157"
                        y3="1.65273"
                        z3="-0.00124"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-2.9058"
                        y3="-1.47008"
                        z3="-0.0019"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.16553"
                        y3="-0.97018"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.76273"
                        y3="0.81717"
                        z3="-0.00072"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.53263"
                        y3="-0.58676"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.63491"
                        y3="0.06598"
                        z3="-0.00031"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.06347"
                        y3="0.05682"
                        z3="-0.00038"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.05088"
                        y3="1.34239"
                        z3="-0.00095"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.61833"
                        y3="-1.47782"
                        z3="0.00049"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.96189"
                        y3="1.09473"
                        z3="0.00082"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.1211"
                        y3="0.44642"
                        z3="-0.00044"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.90496"
                        y3="-0.94534"
                        z3="0.00027"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.32902"
                        y3="0.65003"
                        z3="0.00033"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.45749"
                        y3="-0.71034"
                        z3="-0.00153"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.22097"
                        y3="2.41755"
                        z3="-0.00151"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.44024"
                        y3="-2.5526"
                        z3="0.00107"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.70109"
                        y3="2.14577"
                        z3="0.00202"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.14225"
                        y3="0.82623"
                        z3="-0.00059"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.76484"
                        y3="-1.61571"
                        z3="0.00066"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.15506"
                        y3="1.34904"
                        z3="0.00112"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.36749"
                        y3="-1.28793"
                        z3="-0.00223"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
               </bondArray>
               <formula concise="C11H7NS2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.25439999999992</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/C11H7NS2/c1-2-5-9-8(4-1)12-11(14-9)10-6-3-7-13-10/h1-7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,13,9,8,10,14,5,4,7,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:21SSN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s3s4;s1s3;s2s6;s4;s5;s7;s8;s9s11;s10;s2s13;s8;s9;s10;s11;s12;s13;s14;/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-14220.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=000290787.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">000290787</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">32 32 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">31.9720718 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 2 3 3 4 4 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">4 6 7 14 5 6 5 8 9 7 10 11 15 12 16 13 17 12 18 19 14 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.7443 1.8079 1.7438 1.7277 1.4199 1.3093 1.4227 1.3911 1.4045 1.4286 1.3727 1.3958 1.0885 1.3925 1.0894 1.4376 1.0829 1.4084 1.0895 1.0903 1.3664 1.0821 1.0778</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">4 7 5 1 1 5 3 3 4 1 1 3 2 2 6 4 4 11 5 5 12 7 7 13 8 8 12 9 9 11 10 10 14 2 2 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">6 14 6 5 8 8 4 9 9 3 7 7 6 10 10 11 15 15 12 16 16 13 17 17 12 18 18 11 19 19 14 20 20 13 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">90.0163 92.7969 112.0189 109.3133 129.1962 121.4905 114.9751 124.9563 120.0687 113.6765 119.0052 127.3183 119.2517 110.2363 130.512 117.882 121.1722 120.9457 118.1408 119.9684 121.8908 112.8611 125.185 121.9539 121.108 119.6625 119.2296 121.31 119.5773 119.1127 113.4135 121.7431 124.8434 110.692 121.5091 127.7988</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">6 6 4 4 14 14 7 7 6 6 5 5 1 1 8 8 1 1 5 5 3 3 4 4 1 1 3 3 2 2 6 6 4 4 15 15 5 5 16 16 7 7 17 17 8 8 18 18 10 10 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">4 4 6 6 7 7 14 14 5 5 6 6 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">5 8 3 7 6 10 13 21 4 9 1 7 3 9 3 9 11 15 11 15 12 16 12 16 2 10 2 10 13 17 13 17 12 18 12 18 11 19 11 19 14 20 14 20 9 19 9 19 2 21 2 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">0.0046 -179.9972 -0.0057 -179.9979 -179.9898 0.0199 -0.0278 179.9997 -0.0012 179.9974 0.0049 179.9963 -0.0031 179.9983 179.9986 -0.0001 -179.999 0.0014 -0.001 179.9994 -179.9974 0.0001 0.0011 179.9986 179.909 -0.1029 -0.082 179.9061 -0.0073 179.9929 -179.9962 0.004 0.0011 -179.9992 -179.9993 0.0003 -0.001 179.9988 -179.9985 0.0014 -0.014 -179.999 179.9859 0.0008 -0.0001 -180.0 -179.9998 0.0004 0.0286 179.9989 -179.9869 -0.0165</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">121</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">126</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">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 5671 NPrTT= 28279 LenC2= 5040 LenP2D= 16586.</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= 170 RedAO= T EigKep= 6.79D-04 NBF= 170</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</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 4 out of a maximum of 121</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="57">0.01381 0.01628 0.01661 0.01710 0.01801 0.01829 0.01844 0.01983 0.02006 0.02042 0.02073 0.02076 0.02082 0.02124 0.02147 0.02161 0.02177 0.02264 0.12291 0.16000 0.16000 0.16000 0.16000 0.16007 0.16124 0.19090 0.22022 0.22293 0.22613 0.24412 0.24689 0.25004 0.25038 0.25754 0.27980 0.29521 0.30514 0.31827 0.34782 0.34877 0.34879 0.34990 0.35647 0.35760 0.36332 0.37814 0.40031 0.41441 0.42049 0.43090 0.43689 0.45534 0.46113 0.47405 0.47734 0.52010 0.61664</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.89772973D-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">0.00106644 0.00000157 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000056 0.00000010 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="111">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="111">3.42307 3.53658 3.42600 3.38253 2.65286 2.50202 2.71568 2.66020 2.67595 2.72551 2.63962 2.67169 2.06781 2.66072 2.06709 2.71300 2.06678 2.68674 2.06980 2.06943 2.62568 2.06418 2.05798 1.51506 1.56750 1.96468 1.92726 2.23556 2.12037 2.01528 2.18063 2.08727 2.00250 2.09157 2.18912 2.08424 1.93718 2.26177 2.06053 2.11958 2.10307 2.07724 2.07815 2.12780 1.98448 2.14367 2.15504 2.11218 2.08124 2.08976 2.10878 2.08858 2.08582 1.97491 2.15830 2.14997 1.96071 2.07762 2.24485 0.00002 -3.14158 -0.00003 -3.14157 3.14141 -0.00023 0.00025 -3.14149 0.00000 3.14159 0.00002 3.14156 -0.00002 3.14158 3.14158 -0.00001 -3.14158 0.00002 0.00001 -3.14158 -3.14159 0.00000 0.00000 -3.14159 3.14086 -0.00068 -0.00068 3.14097 0.00015 -3.14158 -3.14149 -0.00004 0.00000 -3.14159 3.14158 -0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00004 3.14150 -3.14141 0.00005 0.00000 3.14159 3.14159 0.00000 -0.00022 3.14154 3.14150 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="111">-0.00017 0.00027 -0.00021 -0.00015 0.00011 -0.00066 -0.00028 -0.00013 0.00014 -0.00008 -0.00021 0.00009 -0.00010 0.00002 -0.00006 0.00032 -0.00011 -0.00012 -0.00002 -0.00003 -0.00033 -0.00007 -0.00011 0.00013 0.00029 0.00043 -0.00005 -0.00008 0.00013 -0.00014 0.00018 -0.00004 -0.00036 -0.00040 0.00077 -0.00020 -0.00022 0.00042 -0.00002 0.00002 0.00000 -0.00007 0.00006 0.00001 0.00006 0.00001 -0.00007 -0.00007 0.00007 0.00000 0.00006 -0.00002 -0.00005 0.00008 -0.00009 0.00001 -0.00020 -0.00004 0.00025 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="111">0.00030 0.00037 0.00027 0.00027 -0.00014 -0.00009 -0.00009 -0.00012 0.00000 -0.00018 -0.00010 0.00001 -0.00003 -0.00006 0.00000 -0.00018 0.00000 -0.00005 -0.00002 -0.00002 -0.00011 -0.00001 -0.00004 -0.00012 -0.00017 0.00006 -0.00002 -0.00010 0.00012 0.00010 -0.00002 -0.00008 -0.00002 -0.00003 0.00005 -0.00008 0.00004 0.00005 -0.00006 0.00004 0.00002 0.00002 -0.00002 0.00000 0.00005 -0.00019 0.00014 0.00001 -0.00004 0.00003 -0.00001 -0.00003 0.00003 0.00004 0.00012 -0.00016 0.00005 -0.00023 0.00018 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="111">-0.00020 0.00137 -0.00040 -0.00020 0.00011 -0.00108 -0.00064 -0.00030 0.00038 -0.00025 -0.00037 0.00025 -0.00029 0.00007 -0.00015 0.00070 -0.00028 -0.00024 -0.00006 -0.00007 -0.00062 -0.00017 -0.00031 0.00043 0.00094 0.00161 0.00002 -0.00050 0.00048 -0.00054 0.00071 -0.00017 -0.00152 -0.00164 0.00316 -0.00088 -0.00080 0.00167 -0.00012 0.00012 0.00000 -0.00025 0.00028 -0.00002 0.00031 -0.00001 -0.00030 -0.00027 0.00033 -0.00007 0.00033 -0.00008 -0.00025 0.00033 -0.00039 0.00007 -0.00078 -0.00069 0.00147 0.00003 0.00002 -0.00002 -0.00007 0.00042 0.00060 -0.00065 -0.00028 0.00003 0.00000 0.00000 0.00005 -0.00004 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00033 0.00011 0.00028 0.00006 -0.00041 -0.00019 -0.00021 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00008 0.00019 -0.00031 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00055 0.00014 0.00028 -0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="111">0.00010 0.00173 -0.00013 0.00006 -0.00003 -0.00117 -0.00073 -0.00042 0.00038 -0.00044 -0.00047 0.00026 -0.00032 0.00001 -0.00015 0.00053 -0.00028 -0.00029 -0.00007 -0.00008 -0.00072 -0.00018 -0.00034 0.00031 0.00077 0.00167 0.00001 -0.00060 0.00059 -0.00044 0.00069 -0.00025 -0.00154 -0.00167 0.00322 -0.00096 -0.00076 0.00172 -0.00018 0.00016 0.00003 -0.00023 0.00025 -0.00002 0.00036 -0.00020 -0.00016 -0.00026 0.00029 -0.00003 0.00033 -0.00011 -0.00022 0.00036 -0.00027 -0.00009 -0.00074 -0.00092 0.00165 0.00003 0.00002 -0.00002 -0.00007 0.00041 0.00058 -0.00064 -0.00028 0.00003 0.00000 0.00000 0.00005 -0.00004 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00034 0.00013 0.00029 0.00008 -0.00040 -0.00018 -0.00021 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00008 0.00018 -0.00031 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00054 0.00014 0.00027 -0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="111">3.42318 3.53831 3.42587 3.38259 2.65283 2.50086 2.71494 2.65978 2.67633 2.72507 2.63915 2.67195 2.06749 2.66073 2.06694 2.71353 2.06650 2.68645 2.06973 2.06935 2.62495 2.06400 2.05764 1.51536 1.56827 1.96634 1.92727 2.23496 2.12096 2.01484 2.18132 2.08702 2.00096 2.08989 2.19233 2.08328 1.93642 2.26349 2.06034 2.11974 2.10310 2.07701 2.07840 2.12777 1.98484 2.14347 2.15488 2.11192 2.08153 2.08973 2.10911 2.08848 2.08560 1.97528 2.15803 2.14988 1.95998 2.07670 2.24650 0.00006 -3.14156 -0.00005 3.14155 -3.14137 0.00036 -0.00038 3.14142 0.00002 3.14158 0.00002 -3.14157 -0.00006 3.14157 3.14156 0.00000 -3.14156 0.00003 0.00001 3.14159 -3.14156 0.00002 0.00000 3.14158 3.14120 -0.00055 -0.00039 3.14105 -0.00025 3.14142 3.14149 -0.00002 -0.00001 3.14158 -3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00001 -0.00004 -3.14150 3.14147 0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00032 -3.14151 -3.14141 -0.00005</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">0.000769 0.000157 0.004207 0.001065</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">-4.599831e-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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 2 3 3 4 4 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">4 6 7 14 5 6 5 8 9 7 10 11 15 12 16 13 17 12 18 19 14 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.8114 1.8715 1.813 1.79 1.4038 1.324 1.4371 1.4077 1.416 1.4423 1.3968 1.4138 1.0942 1.408 1.0939 1.4357 1.0937 1.4218 1.0953 1.0951 1.3894 1.0923 1.089</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0007|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">4 7 5 1 1 5 3 3 4 1 1 3 2 2 6 4 4 11 5 5 12 7 7 13 8 8 12 9 9 11 10 10 14 2 2 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">6 14 6 5 8 8 4 9 9 3 7 7 6 10 10 11 15 15 12 16 16 13 17 17 12 18 18 11 19 19 14 20 20 13 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">86.8064 89.8111 112.5676 110.4239 128.088 121.4881 115.4671 124.941 119.5919 114.7349 119.8379 125.4272 119.418 110.9921 129.5899 118.0595 121.4433 120.4972 119.0171 119.0691 121.9138 113.7021 122.8231 123.4747 121.0191 119.2464 119.7345 120.8243 119.6671 119.5086 113.1541 123.6614 123.1844 112.3405 119.039 128.6205</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0004|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =   -0.0004|-DE/DX =    0.0008|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0004|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">6 6 4 4 14 14 7 7 6 6 5 5 1 1 8 8 1 1 5 5 3 3 4 4 1 1 3 3 2 2 6 6 4 4 15 15 5 5 16 16 7 7 17 17 8 8 18 18 10 10 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">4 4 6 6 7 7 14 14 5 5 6 6 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="51">5 8 3 7 6 10 13 21 4 9 1 7 3 9 3 9 11 15 11 15 12 16 12 16 2 10 2 10 13 17 13 17 12 18 12 18 11 19 11 19 14 20 14 20 9 19 9 19 2 21 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="51">0.0013 -179.9992 -0.0016 180.0013 -180.0104 -0.0131 0.0145 180.006 -0.0002 179.9996 0.0013 -180.0017 -0.001 179.9992 179.9995 -0.0003 -179.9991 0.0013 0.0003 180.0007 -179.9997 0.0002 0.0001 180.0 179.9579 -0.0388 -0.0389 179.9644 0.0088 180.0007 180.0057 -0.0024 0.0 180.0001 -180.0004 -0.0003 0.0001 -180.0 -179.9997 0.0002 0.0023 -180.0051 180.0105 0.0031 -0.0002 -180.0001 -180.0003 -0.0002 -0.0125 -180.003 -180.0052</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.231565"
                                 y3="1.652727"
                                 z3="-0.001236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.9058"
                                 y3="-1.470076"
                                 z3="-0.001902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.165526"
                                 y3="-0.970183"
                                 z3="0.000197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.762731"
                                 y3="0.81717"
                                 z3="-0.000715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.532628"
                                 y3="-0.586756"
                                 z3="0.000004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.634907"
                                 y3="0.065982"
                                 z3="-0.000311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.063466"
                                 y3="0.056815"
                                 z3="-0.000376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.050879"
                                 y3="1.342394"
                                 z3="-0.000951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.618328"
                                 y3="-1.47782"
                                 z3="0.000492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.961888"
                                 y3="1.094726"
                                 z3="0.000821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.1211"
                                 y3="0.446424"
                                 z3="-0.000437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.904959"
                                 y3="-0.94534"
                                 z3="0.000274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.329018"
                                 y3="0.65003"
                                 z3="0.00033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.457492"
                                 y3="-0.710344"
                                 z3="-0.001528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.220969"
                                 y3="2.417545"
                                 z3="-0.001511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.440239"
                                 y3="-2.552602"
                                 z3="0.001065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.701091"
                                 y3="2.145775"
                                 z3="0.002016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="5.14225"
                                 y3="0.826228"
                                 z3="-0.000592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.764836"
                                 y3="-1.615706"
                                 z3="0.000662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.155061"
                                 y3="1.34904"
                                 z3="0.001123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.367488"
                                 y3="-1.287929"
                                 z3="-0.002226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                        </bondArray>
                        <formula concise="C11H7NS2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.25439999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H7NS2/c1-2-5-9-8(4-1)12-11(14-9)10-6-3-7-13-10/h1-7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,13,9,8,10,14,5,4,7,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:21SSN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s3s4;s1s3;s2s6;s4;s5;s7;s8;s9s11;s10;s2s13;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7650600 0.3033177 0.2588376</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="114">-0.09352 -0.04194 -0.03315 -0.00934 -0.00271 0.01528 0.04343 0.04413 0.08547 0.10330 0.10976 0.11821 0.12924 0.13539 0.13947 0.14636 0.15355 0.17729 0.20795 0.21371 0.22737 0.23486 0.24579 0.25509 0.26050 0.26833 0.27154 0.28918 0.29532 0.31128 0.32545 0.32882 0.33105 0.34158 0.35095 0.35625 0.35733 0.35975 0.37662 0.37948 0.38724 0.39178 0.39502 0.40184 0.40786 0.41814 0.42305 0.42788 0.44734 0.46816 0.47268 0.47765 0.50041 0.50559 0.53140 0.55127 0.55459 0.57921 0.59958 0.60381 0.61193 0.61975 0.62402 0.63863 0.63947 0.65853 0.67089 0.69951 0.72356 0.76388 0.79008 0.86536 0.87805 0.90185 0.90425 0.92599 0.93859 0.97447 0.98069 0.99541 1.01762 1.06746 1.11784 1.13277 1.13594 1.15349 1.19827 1.23096 1.27426 1.37128 1.45974 1.48286 5.07592 5.09418 5.11907 5.14755 5.24499 5.26879 7.45784 7.54455 22.28312 22.38232 22.45409 22.53383 22.56449 22.58054 22.64392 22.66641 22.67565 22.74553 22.78197 31.55263 191.73035 191.82981</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                            size="170">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="170">0.74104 1.22734 0.97803 1.00626 1.08664 0.84399 1.79131 1.79842 1.80738 0.21122 0.21005 0.20920 0.61793 0.70975 0.81719 0.28017 0.51845 0.85422 0.74105 1.22734 0.97786 1.00655 1.10142 0.82984 1.79181 1.79942 1.80588 0.21091 0.20972 0.20925 0.62720 0.72600 0.80082 0.27226 0.48619 0.80484 1.15973 0.83030 0.88345 0.75139 0.93488 1.11155 0.88373 -0.02566 0.21106 0.28022 1.17430 0.81383 0.74780 0.62712 0.90806 0.90199 0.83150 0.00442 0.04986 0.28304 1.17437 0.81393 0.76917 0.32533 0.86638 0.90601 0.82174 -0.03828 -0.13865 0.20581 1.17442 0.81382 0.76080 0.58657 0.93452 0.83249 0.81747 -0.15694 0.18803 0.25034 1.17424 0.81386 0.73851 0.67074 0.92033 0.87406 0.86525 -0.14051 -0.10144 0.28321 1.17432 0.81410 0.75023 0.52905 0.90419 0.95379 0.78220 -0.02134 0.16408 0.22179 1.17435 0.81406 0.75423 0.53927 0.91867 0.95150 0.75965 0.02003 0.19262 0.22715 1.17434 0.81406 0.75135 0.53013 0.90251 0.94326 0.78795 0.05863 0.11888 0.22744 1.17439 0.81414 0.75651 0.51739 0.93967 0.91776 0.76009 0.13540 -0.01934 0.24227 1.17438 0.81415 0.75592 0.50743 0.93532 0.92373 0.76375 0.07690 0.01333 0.24841 1.17438 0.81418 0.75813 0.44574 0.92352 0.91419 0.79092 0.09632 -0.00267 0.23735 1.17434 0.81416 0.76062 0.61931 0.89783 0.92957 0.82036 0.13404 0.09345 0.29959 0.51662 0.23323 0.51396 0.21966 0.51477 0.22117 0.51775 0.24763 0.51762 0.24710 0.51585 0.23064 0.51029 0.20921</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2046 1.3744 0.0003</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3896</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-70.6569 -89.9326 -100.7772</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7554 -0.0004 0.0034</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.4653 -2.8104 -13.6550 -0.7554 -0.0004 0.0034</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">30.5785 -0.4441 0.1614 24.3096 -5.0599 0.0414 19.0872 -2.8675 0.0585 -0.0439</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3797.6562 -813.0954 -116.5122 -54.6537 -0.1238 -110.2087 -0.0145 -0.2139 -0.0098 -777.1807 -870.8770 -173.9694 0.0754 -0.0837 -29.9502</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.232035"
                                 y3="1.773008"
                                 z3="-0.000632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.904648"
                                 y3="-1.554288"
                                 z3="-0.001292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.173763"
                                 y3="-0.93358"
                                 z3="-0.000135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.787981"
                                 y3="0.845513"
                                 z3="-0.000385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.529176"
                                 y3="-0.568065"
                                 z3="-0.00015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.63517"
                                 y3="0.114581"
                                 z3="-0.000341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.076353"
                                 y3="0.058399"
                                 z3="-0.000416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.101199"
                                 y3="1.352584"
                                 z3="-0.000415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.614457"
                                 y3="-1.477659"
                                 z3="0.000051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.007792"
                                 y3="1.099337"
                                 z3="0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.170996"
                                 y3="0.428265"
                                 z3="-0.000213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.928793"
                                 y3="-0.972714"
                                 z3="0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.372251"
                                 y3="0.65283"
                                 z3="-0.000084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.494168"
                                 y3="-0.731259"
                                 z3="-0.000585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.29742"
                                 y3="2.429084"
                                 z3="-0.000583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.407653"
                                 y3="-2.551789"
                                 z3="0.000229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.718192"
                                 y3="2.153994"
                                 z3="0.000585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="5.200714"
                                 y3="0.801548"
                                 z3="-0.000231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.776017"
                                 y3="-1.66658"
                                 z3="0.000169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.230439"
                                 y3="1.328602"
                                 z3="0.000304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.401392"
                                 y3="-1.333711"
                                 z3="-0.000735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                        </bondArray>
                        <formula concise="C11H7NS2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.25439999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H7NS2/c1-2-5-9-8(4-1)12-11(14-9)10-6-3-7-13-10/h1-7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,13,9,8,10,14,5,4,7,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:21SSN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s3s4;s1s3;s2s6;s4;s5;s7;s8;s9s11;s10;s2s13;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 4.572711 0.000000 2.707215 3.140366 0.000000 1.811412 5.270656 2.402264 0.000000 2.676414 4.542184 1.403833 1.437074 0.000000 1.871477 2.817030 1.324014 2.530992 2.269449 0.000000 2.875507 1.812962 2.459074 3.943682 3.659549 1.442278 0.000000 2.899803 6.672339 3.714355 1.407715 2.481965 3.936128 5.336850 0.000000 4.030232 5.519637 2.500602 2.465804 1.416049 3.618743 4.935907 2.871793 0.000000 3.309126 2.655629 3.775585 4.802485 4.833664 2.568868 1.396828 6.114238 6.184706 0.000000 4.162180 7.348146 4.222853 2.419267 2.823452 4.816391 6.258288 1.413800 2.460764 7.210085 0.000000 4.604889 6.858144 3.755233 2.808741 2.433495 4.691691 6.093027 2.468182 1.407994 7.239447 1.421762 0.000000 4.738592 2.650515 4.814867 6.163245 6.026394 3.775644 2.371601 7.506139 7.304319 1.435659 8.546197 8.458707 0.000000 5.348678 1.789959 4.672314 6.477007 6.025555 3.950610 2.543499 7.876040 7.147704 2.358050 8.742400 8.426421 1.389448 0.000000 3.134808 7.371086 4.589634 2.187716 3.479883 4.563133 5.873465 1.094237 3.965990 6.443906 2.183211 3.459894 7.872670 8.408128 0.000000 4.841197 5.405142 2.758417 3.453354 2.169536 4.045776 5.188391 3.965493 1.093857 6.531292 3.462673 2.192565 7.499112 7.137890 5.059722 0.000000 2.974725 3.712967 4.230427 4.692304 5.044773 2.915165 2.191683 5.874314 6.451825 1.093695 7.102045 7.345659 2.233698 3.388034 6.021898 6.958353 0.000000 5.062756 8.440786 5.317980 3.413016 3.918677 5.876178 7.314915 2.170623 3.447247 8.213906 1.095290 2.183070 9.574120 9.815307 2.504277 4.364179 8.033566 0.000000 5.698994 7.681486 4.660260 3.903712 3.427639 5.696795 7.066154 3.452588 2.169800 8.260628 2.180465 1.095097 9.437715 9.317250 4.354390 2.528387 8.411893 2.504401 0.000000 5.480522 3.704100 5.858572 7.035027 7.020666 4.752931 3.400246 8.331673 8.331716 2.234440 9.444447 9.443918 1.092316 2.187492 8.598572 8.567257 2.644364 10.444460 10.445107 0.000000 6.433289 2.506468 5.589495 7.512397 6.972732 4.981408 3.604698 8.916851 8.017141 3.413070 9.733199 9.337166 2.237292 1.089037 9.477761 7.903474 4.400414 10.814989 10.182851 2.667795 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6445096 0.2983910 0.2525641</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= 165 165 165 165 165 MxSgAt= 21 MxSgA2= 21.</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 5671 NPrTT= 28279 LenC2= 5018 LenP2D= 16459.</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= 170 RedAO= T EigKep= 7.39D-04 NBF= 170</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</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= 165 165 165 165 165 MxSgAt= 21 MxSgA2= 21.</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">-1273.09382481096</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.06896440154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.024860409419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.33502757483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.266063173287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.32639390436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.008633670467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.41098494049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084591036122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.42063585456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009650914079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.42168146905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001045614486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.42180695377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125484717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.42183821252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031258754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.42192859410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090381582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.42192811018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000483920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.42192871390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000603718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.42192880001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.42192887578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.42192887641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.42192887645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.42192887645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1273.42192888</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">1.269755299845e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.964499705774e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.439514641693e+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=108247732.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107332 IEndB=      107332 NGot=   939524096 MDV=   833776385</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   833776385 LenY=   833747044</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=  14535 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">-8.05049241e-02 5.40731652e-01 1.36342160e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="21">16 16 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016700750 0.042256257 -0.000019609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012638811 -0.051165928 -0.000076210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016769159 -0.016713430 0.000005718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002663911 -0.011914337 0.000007516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016105602 -0.012842064 0.000004914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001771122 0.003872614 -0.000001812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011119271 0.001930167 0.000026743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002753900 0.011678208 -0.000004657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004503585 -0.006747404 0.000005720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018403501 0.014426760 0.000012614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010566986 0.001502715 -0.000001795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010566843 -0.006519083 0.000003488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003165184 0.026596555 -0.000003763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015066524 -0.000755718 0.000037570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001259274 0.003723452 -0.000001614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001200296 -0.002389753 0.000000377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003776401 0.006048197 0.000010134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003449935 0.001898270 -0.000001017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002622125 -0.002163864 0.000001102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006643114 0.002833123 0.000001851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004499551 -0.005554737 -0.000007270</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051165928</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011474615</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">-1273.43314459405</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.43318635425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041760200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.43316601562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000020338636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.43319992798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033912366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.43320232216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002394177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.43320238131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.43320241683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.43320241760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.43320241795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.43320241800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.43320241799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1273.43320242</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">1.268919304793e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.932064268812e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.423854133993e+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=108247732.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107332 IEndB=      107332 NGot=   939524096 MDV=   833776385</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   833776385 LenY=   833747044</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=  14535 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="170">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170</array>
                     <array dataType="xsd:string" dictRef="x:label" size="170">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT517.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-11T23:49:05.000+02:00</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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">S S N C C C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">0.291404 0.371648 -0.020657 -0.341921 0.294181 -0.201527 -0.098253 -0.272403 -0.351523 -0.308537 -0.238278 -0.213310 -0.152048 -0.543275 0.250153 0.266381 0.264067 0.234628 0.235273 0.253503 0.280493</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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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">9   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">10  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">11  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">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  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">14  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">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>
                        </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="170">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="170">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="170">0.74108 1.22728 0.97882 1.00603 1.08957 0.86342 1.79048 1.79655 1.80773 0.21162 0.21073 0.20947 0.60262 0.68006 0.81686 0.32296 0.52968 0.87764 0.74109 1.22727 0.97876 1.00615 1.10427 0.85457 1.79094 1.79735 1.80625 0.21126 0.21034 0.20949 0.61219 0.69492 0.80061 0.30685 0.50080 0.82949 1.15974 0.83029 0.88525 0.75348 0.94152 1.09804 0.88635 -0.01366 0.21128 0.28652 1.17441 0.81385 0.74496 0.66035 0.88662 0.87937 0.81996 0.03244 0.03838 0.28170 1.17438 0.81396 0.76982 0.32834 0.86823 0.90233 0.81843 -0.04407 -0.16414 0.20691 1.17453 0.81383 0.76001 0.61160 0.92186 0.80999 0.80314 -0.14891 0.15487 0.24933 1.17436 0.81388 0.73582 0.70207 0.90682 0.84161 0.85042 -0.13225 -0.08605 0.28201 1.17436 0.81411 0.75067 0.54581 0.89572 0.94785 0.77624 -0.01333 0.15726 0.22926 1.17438 0.81408 0.75373 0.54982 0.91145 0.94485 0.75845 0.01701 0.18870 0.23288 1.17438 0.81409 0.75307 0.53889 0.89965 0.93363 0.78036 0.05512 0.10657 0.23257 1.17442 0.81417 0.75630 0.52937 0.93300 0.90962 0.75666 0.13584 -0.01900 0.24693 1.17441 0.81417 0.75579 0.51872 0.92817 0.91817 0.75927 0.07249 0.02143 0.25071 1.17441 0.81421 0.75860 0.45765 0.92230 0.90326 0.78603 0.08695 -0.00623 0.23978 1.17445 0.81416 0.75894 0.63984 0.87212 0.91255 0.80438 0.14289 0.09390 0.30419 0.51389 0.23998 0.51207 0.22674 0.50991 0.23367 0.51497 0.25387 0.51507 0.25237 0.51057 0.23985 0.50673 0.22445</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">S S N C C C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">0.237403 0.317377 -0.038809 -0.332031 0.325803 -0.150243 -0.088691 -0.277956 -0.345334 -0.288332 -0.237312 -0.213335 -0.136975 -0.517414 0.246126 0.261184 0.256422 0.231162 0.232556 0.249575 0.268824</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">-1.16959542e-01 4.90901584e-01 8.45524984e-05</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">-0.2973 1.2477 0.0002</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2827</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-69.8254 -89.4065 -101.6780</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.9669 -0.0003 0.0018</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.1445 -2.4365 -14.7080 -0.9669 -0.0003 0.0018</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">28.2320 -4.2798 0.1227 23.4725 -4.6575 0.0382 19.5305 -3.8233 0.0401 -0.0169</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3830.8992 -863.5181 -118.5109 -69.7587 -0.1414 -118.5720 -0.0222 -0.1608 -0.0241 -791.7548 -891.3773 -184.6809 0.0257 -0.0539 -34.8775</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">-1273.4332024</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.049E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.157E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">12.7465429,-1.8114983,-10.9350445,-0.7188638,-0.0002126,0.0013362</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H7N1S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1169595 0.4909016 0.0000846</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="0.23203534"
                        y3="1.77300777"
                        z3="-0.00063157">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000278964 0.000115844 0.000001550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000063374 0.000419900 0.000022397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000085489 0.001152493 -0.000002158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000002929 -0.000213541 0.000001091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000068789 0.000101910 -0.000001578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000294948 -0.001789340 -0.000003230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000101839 0.000760066 -0.000012157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000240037 0.000166891 0.000001097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000100907 -0.000183429 -0.000000034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000307476 -0.000122333 0.000004127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000146837 -0.000114662 -0.000000065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000039185 0.000159460 0.000000067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000219739 -0.000448949 0.000011269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000261053 0.000218298 -0.000019637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000009993 -0.000101650 -0.000000341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000033659 0.000050663 0.000000032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000063150 -0.000094231 -0.000000862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000009236 -0.000041240 -0.000000199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000010239 0.000026160 0.000000040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000085949 -0.000005820 0.000000820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000169095 -0.000056490 -0.000002228</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="-2.90464831"
                        y3="-1.55428802"
                        z3="-0.00129219"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.17376303"
                        y3="-0.93358032"
                        z3="-0.00013498"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.78798132"
                        y3="0.84551298"
                        z3="-0.00038533"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.52917632"
                        y3="-0.56806453"
                        z3="-0.00014956"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.63516968"
                        y3="0.11458087"
                        z3="-0.00034091"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.07635344"
                        y3="0.05839908"
                        z3="-0.0004164"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.1011994"
                        y3="1.35258412"
                        z3="-0.00041537"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.61445692"
                        y3="-1.47765898"
                        z3="0.0000506"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.00779169"
                        y3="1.09933725"
                        z3="0.00004119"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.17099558"
                        y3="0.42826525"
                        z3="-0.00021252"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.92879252"
                        y3="-0.97271441"
                        z3="0.00001625"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.37225096"
                        y3="0.65282969"
                        z3="-0.00008358"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.49416838"
                        y3="-0.73125887"
                        z3="-0.00058503"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.2974198"
                        y3="2.42908415"
                        z3="-0.00058334"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.40765334"
                        y3="-2.55178929"
                        z3="0.00022924"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.71819164"
                        y3="2.15399375"
                        z3="0.00058464"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.20071406"
                        y3="0.80154829"
                        z3="-0.00023062"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.77601655"
                        y3="-1.66657972"
                        z3="0.00016903"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.23043918"
                        y3="1.32860155"
                        z3="0.0003041"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.40139187"
                        y3="-1.33371062"
                        z3="-0.00073465"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.25439999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H7NS2/c1-2-5-9-8(4-1)12-11(14-9)10-6-3-7-13-10/h1-7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,13,9,8,10,14,5,4,7,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:21SSN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s3s4;s1s3;s2s6;s4;s5;s7;s8;s9s11;s10;s2s13;s8;s9;s10;s11;s12;s13;s14;/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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000290787</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">57</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H7NS2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.23204"
                        y3="1.77301"
                        z3="-0.00063"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-2.90465"
                        y3="-1.55429"
                        z3="-0.00129"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.17376"
                        y3="-0.93358"
                        z3="-0.00014"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.78798"
                        y3="0.84551"
                        z3="-0.00039"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.52918"
                        y3="-0.56807"
                        z3="-0.00015"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.63517"
                        y3="0.11458"
                        z3="-0.00034"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.07635"
                        y3="0.0584"
                        z3="-0.00042"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.1012"
                        y3="1.35258"
                        z3="-0.00042"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.61446"
                        y3="-1.47766"
                        z3="0.00005"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.00779"
                        y3="1.09934"
                        z3="0.00004"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.1710"
                        y3="0.42827"
                        z3="-0.00021"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.92879"
                        y3="-0.97271"
                        z3="0.00002"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.37225"
                        y3="0.65283"
                        z3="-0.00008"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.49417"
                        y3="-0.73126"
                        z3="-0.00059"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.29742"
                        y3="2.42908"
                        z3="-0.00058"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.40765"
                        y3="-2.55179"
                        z3="0.00023"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.71819"
                        y3="2.15399"
                        z3="0.00059"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.20071"
                        y3="0.80155"
                        z3="-0.00023"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.77602"
                        y3="-1.66658"
                        z3="0.00017"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.23044"
                        y3="1.3286"
                        z3="0.0003"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.40139"
                        y3="-1.33371"
                        z3="-0.00074"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
               </bondArray>
               <formula concise="C11H7NS2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.25439999999992</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/C11H7NS2/c1-2-5-9-8(4-1)12-11(14-9)10-6-3-7-13-10/h1-7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,13,9,8,10,14,5,4,7,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:21SSN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s3s4;s1s3;s2s6;s4;s5;s7;s8;s9s11;s10;s2s13;s8;s9;s10;s11;s12;s13;s14;/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-14582.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=000290787-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">000290787</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">32 32 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">31.9720718 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.001784 0.000316 0.006226 0.001469</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 NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.956643e-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">965.8576239972</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">170</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">388</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">170</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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="0.232035"
                                 y3="1.773008"
                                 z3="-0.000632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.904648"
                                 y3="-1.554288"
                                 z3="-0.001292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.173763"
                                 y3="-0.93358"
                                 z3="-0.000135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.787981"
                                 y3="0.845513"
                                 z3="-0.000385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.529176"
                                 y3="-0.568065"
                                 z3="-0.00015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.63517"
                                 y3="0.114581"
                                 z3="-0.000341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.076353"
                                 y3="0.058399"
                                 z3="-0.000416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.101199"
                                 y3="1.352584"
                                 z3="-0.000415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.614457"
                                 y3="-1.477659"
                                 z3="0.000051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.007792"
                                 y3="1.099337"
                                 z3="0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.170996"
                                 y3="0.428265"
                                 z3="-0.000213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.928793"
                                 y3="-0.972714"
                                 z3="0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.372251"
                                 y3="0.65283"
                                 z3="-0.000084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.494168"
                                 y3="-0.731259"
                                 z3="-0.000585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.29742"
                                 y3="2.429084"
                                 z3="-0.000583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.407653"
                                 y3="-2.551789"
                                 z3="0.000229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.718192"
                                 y3="2.153994"
                                 z3="0.000585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="5.200714"
                                 y3="0.801548"
                                 z3="-0.000231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.776017"
                                 y3="-1.66658"
                                 z3="0.000169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.230439"
                                 y3="1.328602"
                                 z3="0.000304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.401392"
                                 y3="-1.333711"
                                 z3="-0.000735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                        </bondArray>
                        <formula concise="C11H7NS2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.25439999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H7NS2/c1-2-5-9-8(4-1)12-11(14-9)10-6-3-7-13-10/h1-7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,13,9,8,10,14,5,4,7,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:21SSN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s3s4;s1s3;s2s6;s4;s5;s7;s8;s9s11;s10;s2s13;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 4.572710 0.000000 2.707215 3.140365 0.000000 1.811412 5.270656 2.402264 0.000000 2.676415 4.542184 1.403832 1.437074 0.000000 1.871477 2.817029 1.324014 2.530992 2.269449 0.000000 2.875507 1.812962 2.459074 3.943682 3.659549 1.442278 0.000000 2.899803 6.672339 3.714354 1.407715 2.481965 3.936128 5.336849 0.000000 4.030232 5.519637 2.500602 2.465804 1.416049 3.618743 4.935906 2.871793 0.000000 3.309126 2.655629 3.775585 4.802485 4.833664 2.568867 1.396829 6.114238 6.184706 0.000000 4.162181 7.348146 4.222854 2.419268 2.823453 4.816392 6.258288 1.413800 2.460764 7.210086 0.000000 4.604890 6.858144 3.755234 2.808741 2.433496 4.691691 6.093027 2.468182 1.407995 7.239448 1.421761 0.000000 4.738591 2.650515 4.814867 6.163245 6.026394 3.775644 2.371602 7.506138 7.304319 1.435659 8.546198 8.458707 0.000000 5.348677 1.789958 4.672314 6.477006 6.025554 3.950609 2.543499 7.876040 7.147703 2.358049 8.742400 8.426421 1.389448 0.000000 3.134808 7.371085 4.589634 2.187716 3.479883 4.563134 5.873464 1.094237 3.965990 6.443906 2.183211 3.459893 7.872670 8.408128 0.000000 4.841196 5.405141 2.758417 3.453354 2.169535 4.045776 5.188390 3.965493 1.093857 6.531291 3.462672 2.192566 7.499112 7.137889 5.059722 0.000000 2.974725 3.712967 4.230428 4.692304 5.044774 2.915165 2.191684 5.874314 6.451825 1.093695 7.102046 7.345659 2.233698 3.388034 6.021899 6.958353 0.000000 5.062757 8.440785 5.317979 3.413016 3.918677 5.876178 7.314915 2.170623 3.447247 8.213906 1.095290 2.183069 9.574120 9.815306 2.504277 4.364179 8.033566 0.000000 5.698995 7.681486 4.660261 3.903712 3.427639 5.696796 7.066154 3.452588 2.169800 8.260628 2.180465 1.095098 9.437715 9.317250 4.354390 2.528387 8.411894 2.504401 0.000000 5.480522 3.704101 5.858572 7.035026 7.020665 4.752930 3.400246 8.331673 8.331716 2.234440 9.444447 9.443918 1.092316 2.187492 8.598572 8.567256 2.644363 10.444460 10.445108 0.000000 6.433289 2.506469 5.589495 7.512397 6.972732 4.981408 3.604699 8.916851 8.017141 3.413070 9.733199 9.337166 2.237292 1.089038 9.477761 7.903474 4.400415 10.814989 10.182851 2.667796 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H7NS2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.552901"
                                 y3="1.715878"
                                 z3="-0.000213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.783566"
                                 y3="-1.411048"
                                 z3="-0.000873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.327342"
                                 y3="-0.981924"
                                 z3="0.000284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.048504"
                                 y3="0.693926"
                                 z3="0.000034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.702767"
                                 y3="-0.700939"
                                 z3="0.000269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.415215"
                                 y3="0.114262"
                                 z3="0.000078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.857114"
                                 y3="0.147323"
                                 z3="0.000003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.39057"
                                 y3="1.118805"
                                 z3="0.000004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.729713"
                                 y3="-1.675915"
                                 z3="0.00047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.722389"
                                 y3="1.243876"
                                 z3="0.00046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.401151"
                                 y3="0.13009"
                                 z3="0.000206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.072763"
                                 y3="-1.253227"
                                 z3="0.000435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.111852"
                                 y3="0.882614"
                                 z3="0.000335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.319139"
                                 y3="-0.491285"
                                 z3="-0.000166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.652995"
                                 y3="2.181108"
                                 z3="-0.000164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.456871"
                                 y3="-2.735198"
                                 z3="0.000648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.368114"
                                 y3="2.278602"
                                 z3="0.001004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="5.451984"
                                 y3="0.438972"
                                 z3="0.000188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.87545"
                                 y3="-1.998164"
                                 z3="0.000588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.926601"
                                 y3="1.61017"
                                 z3="0.000723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.261887"
                                 y3="-1.036473"
                                 z3="-0.000316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                        </bondArray>
                        <formula concise="C11H7NS2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.25439999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H7NS2/c1-2-5-9-8(4-1)12-11(14-9)10-6-3-7-13-10/h1-7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,13,9,8,10,14,5,4,7,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:21SSN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s3s4;s1s3;s2s6;s4;s5;s7;s8;s9s11;s10;s2s13;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6445095 0.2983910 0.2525641</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= 5671 NPrTT= 28279 LenC2= 5018 LenP2D= 16459.</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= 170 RedAO= T EigKep= 7.39D-04 NBF= 170</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</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= 164 164 164 164 165 MxSgAt= 21 MxSgA2= 21.</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">-1273.11307751429</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.03402842236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.079049091928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.32030433424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.286275911884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.28466449392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.035639840328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.42122418443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136559690514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.43121680264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009992618213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.43280230367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001585501025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.43308814128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000285837615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.43315049208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062350799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.43315250729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002015211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.43322753845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075031155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.43322756013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.43322753560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000024529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.43322768990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000154304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.43322771069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.43322771216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.43322771220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.43322771222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.43322771221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-1273.43322771</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.268919096224e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.932063831600e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.423853883667e+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=108248008.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107608 IEndB=      107608 NGot=   939524096 MDV=   833776109</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   833776109 LenY=   833746768</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=  14535 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=    21.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     22 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=111111111111111111111</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= 939523712 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=108146916.</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= 14535 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 0 Test12= 9.67D-15 1.52D-09 XBig12= 1.12D+03 2.94D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 63 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 1 Test12= 9.67D-15 1.52D-09 XBig12= 1.65D+02 3.75D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 2 Test12= 9.67D-15 1.52D-09 XBig12= 1.61D+00 1.66D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 3 Test12= 9.67D-15 1.52D-09 XBig12= 3.11D-03 8.00D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">59 vectors produced by pass 4 Test12= 9.67D-15 1.52D-09 XBig12= 1.04D-06 1.05D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 9.67D-15 1.52D-09 XBig12= 6.29D-11 7.86D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.67D-15 1.52D-09 XBig12= 6.70D-15 1.28D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 328 with 66 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 175.05 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">310.293 -10.064 158.300 0.008 0.007 56.549</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">635.844 -38.526 411.428 0.012 0.019 83.302</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">PT856.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-11T23:52:49.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-88.12868 -88.12208 -14.01493 -9.98617 -9.95629 -9.95093 -9.95047 -9.94185 -9.92741 -9.92457 -9.92410 -9.91866 -9.91652 -9.91563 -7.72974 -7.72327 -5.75167 -5.74677 -5.74514 -5.74140 -5.74124 -5.73419 -0.89729 -0.81881 -0.78280 -0.73675 -0.70614 -0.68688 -0.67692 -0.65458 -0.58737 -0.55040 -0.54540 -0.51542 -0.49380 -0.47082 -0.44318 -0.43994 -0.41578 -0.39952 -0.38885 -0.37700 -0.37053 -0.36506 -0.35037 -0.34974 -0.33118 -0.31789 -0.31187 -0.30780 -0.27425 -0.24990 -0.23837 -0.23630 -0.21627 -0.20110</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="114">-0.10024 -0.04569 -0.03857 -0.03208 -0.00718 -0.00673 0.02567 0.03630 0.06549 0.09781 0.10737 0.11438 0.12664 0.12807 0.13457 0.14163 0.14643 0.17663 0.20494 0.20896 0.21906 0.23044 0.24452 0.25456 0.26206 0.26459 0.27300 0.28231 0.29685 0.30244 0.32685 0.32946 0.33216 0.33923 0.34615 0.35215 0.35607 0.35609 0.37379 0.37882 0.38382 0.39204 0.39497 0.40033 0.40127 0.40868 0.41750 0.42276 0.44673 0.46574 0.46633 0.47164 0.49921 0.50227 0.51812 0.54114 0.55516 0.56999 0.59464 0.59769 0.60082 0.60436 0.60880 0.62158 0.63637 0.64721 0.66418 0.68824 0.71845 0.76022 0.78373 0.85804 0.87043 0.89460 0.89842 0.92344 0.93224 0.96883 0.97873 0.98978 1.01424 1.05247 1.11352 1.13148 1.13433 1.15117 1.19395 1.21713 1.27102 1.36433 1.44982 1.47989 5.07599 5.09171 5.11100 5.13622 5.22232 5.24363 7.44153 7.51914 22.27831 22.37551 22.45018 22.52908 22.55916 22.56336 22.63468 22.65542 22.66490 22.72809 22.76302 31.54810 191.70597 191.79258</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="21">S S N C C C C C C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="21">0.237372 0.317332 -0.038858 -0.332167 0.325899 -0.150218 -0.088696 -0.277867 -0.345312 -0.288238 -0.237338 -0.213355 -0.137012 -0.517392 0.246116 0.261193 0.256399 0.231174 0.232571 0.249583 0.268815</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">S S N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.237372 0.317332 -0.038858 -0.332167 0.325899 -0.150218 -0.088696 -0.031751 -0.084119 -0.031839 -0.006164 0.019215 0.112571 -0.248577</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">-8.64463171e-02 4.97112236e-01 8.43761055e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.10292892e+02 -1.00638665e+01 1.58299614e+02 8.11078894e-03 6.55581811e-03 5.65490882e+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">-0.0031 -0.0030 -0.0008 4.4013 9.0991 12.5199 45.4999 68.2666 91.1629</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="57">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="57">45.4975 68.2607 91.1625 172.9298 193.1099 240.8845 296.7938 308.6787 384.9433 429.9924 461.8488 486.6048 542.6623 547.3812 571.2207 614.9355 618.3138 649.9398 679.7530 687.6675 707.3268 731.4796 766.4302 777.9873 829.7052 834.4485 862.6823 863.8723 914.9771 947.1279 985.2752 1014.8555 1034.8241 1060.3975 1087.5614 1117.5281 1169.2647 1185.4507 1216.1648 1252.1434 1283.4020 1340.7790 1374.9364 1431.2542 1442.6407 1459.6429 1489.2882 1560.0633 1572.0072 1611.9614 3136.5798 3150.3524 3164.6593 3167.1928 3175.6891 3187.9419 3233.9794</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="57">6.3948 5.7123 6.5239 5.4729 5.6119 11.3795 6.3636 5.8731 9.9614 3.2985 5.1008 9.0661 3.8626 10.0755 3.4210 9.1572 6.9948 9.8268 7.2346 7.0070 1.1692 2.6352 1.5461 6.7656 5.3872 1.3249 7.5333 1.3878 1.3759 1.3824 1.3196 2.4106 3.8308 1.7343 1.1426 1.5585 1.1895 3.8607 1.6942 1.7509 2.0040 2.5207 4.4253 3.0138 2.7193 6.5540 6.0035 6.5282 7.1140 7.8941 1.0857 1.0904 1.0957 1.0911 1.0997 1.0964 1.1002</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="57">0.0078 0.0157 0.0319 0.0964 0.1233 0.3890 0.3303 0.3297 0.8697 0.3593 0.6410 1.2648 0.6702 1.7787 0.6577 2.0402 1.5756 2.4457 1.9696 1.9523 0.3447 0.8308 0.5351 2.4127 2.1851 0.5435 3.3032 0.6102 0.6787 0.7306 0.7548 1.4628 2.4170 1.1490 0.7963 1.1467 0.9582 3.1966 1.4764 1.6174 1.9448 2.6699 4.9290 3.6374 3.3344 8.2272 7.8454 9.3612 10.3579 12.0854 6.2931 6.3762 6.4657 6.4484 6.5343 6.5648 6.7797</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="57">0.1937 2.8890 0.6887 0.4232 1.0059 1.9537 1.1154 0.0362 0.3115 3.6764 8.6824 0.9466 0.3245 0.9628 2.6386 14.0715 1.2648 19.9653 2.1750 3.9021 107.1838 17.4249 85.8756 53.0364 5.0822 15.2137 26.2469 0.9927 0.3123 2.8656 0.0525 11.9271 6.6717 15.8402 5.2286 7.5973 0.0198 13.3550 14.9193 6.0123 2.0327 1.3540 11.2367 17.0335 18.9600 24.3009 56.7047 25.1218 10.6774 25.3684 1.8748 8.6414 17.7619 7.4413 21.0820 5.0318 0.3401</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="21">16 16 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3591">0.00 0.00 0.17 0.00 0.00 0.24 0.00 0.00 -0.10 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.10 0.00 0.00 -0.17 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 -0.28 0.00 0.00 0.00 0.00 0.00 0.21 0.00 0.00 -0.28 0.00 0.00 -0.52 0.00 0.00 0.02 0.00 0.00 -0.23 0.00 0.00 -0.46 0.00 0.00 0.08 0.00 0.00 0.10 0.00 0.00 -0.04 0.00 0.00 0.26 0.00 0.00 0.03 0.00 0.00 0.15 0.00 0.00 0.22 0.00 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.27 0.00 0.00 -0.13 0.00 0.00 -0.18 0.00 0.00 -0.24 0.00 0.00 -0.29 0.00 0.00 0.18 0.00 0.00 0.09 0.00 0.00 -0.45 0.00 0.00 -0.20 0.00 0.00 -0.28 0.00 0.00 -0.39 0.07 0.13 0.00 0.20 0.00 0.00 -0.09 0.15 0.00 0.02 0.03 0.00 -0.08 0.05 0.00 -0.02 0.19 0.00 -0.02 0.13 0.00 0.06 -0.09 0.00 -0.16 -0.04 0.00 -0.16 0.02 0.00 -0.02 -0.17 0.00 -0.13 -0.15 0.00 -0.12 -0.18 0.00 0.07 -0.21 0.00 0.15 -0.11 0.00 -0.26 -0.01 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               <property>
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