<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000236218</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.47746"
                        y3="1.53692"
                        z3="0.7781"/>
                  <atom elementType="S"
                        id="a2"
                        x3="2.4749"
                        y3="-1.54229"
                        z3="0.77986"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.24388"
                        y3="2.6741"
                        z3="0.46568"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.24818"
                        y3="-2.67549"
                        z3="0.46806"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.42167"
                        y3="3.87672"
                        z3="-0.84386"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.41591"
                        y3="-3.88363"
                        z3="-0.83974"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.49694"
                        y3="0.70495"
                        z3="-0.01193"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.49816"
                        y3="-0.70473"
                        z3="-0.01101"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.26347"
                        y3="1.47523"
                        z3="0.31979"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.2659"
                        y3="-1.47669"
                        z3="0.32132"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.99563"
                        y3="0.6682"
                        z3="0.47199"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.9945"
                        y3="-0.67156"
                        z3="0.47268"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.66648"
                        y3="1.40265"
                        z3="-0.32313"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.66894"
                        y3="-1.40083"
                        z3="-0.32109"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.83893"
                        y3="0.69865"
                        z3="-0.63873"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.84018"
                        y3="-0.69522"
                        z3="-0.63765"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.38113"
                        y3="2.92221"
                        z3="-0.19718"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.37671"
                        y3="-2.92841"
                        z3="-0.19402"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.66096"
                        y3="2.4981"
                        z3="-0.3176"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.66534"
                        y3="-2.49627"
                        z3="-0.31399"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.7492"
                        y3="1.24937"
                        z3="-0.88369"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.75145"
                        y3="-1.24469"
                        z3="-0.88165"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
               </bondArray>
               <formula concise="C12H4N2O2S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.27059999999983</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/C12H4N2O2S2/c13-5-17-11-9(15)7-3-1-2-4-8(7)10(16)12(11)18-6-14/h1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,17,18,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1,16.1/rA:22SSO1O1N1N1C3C3C3C3C3C3C3C3C3C3C2C2HHHH/rB:;;;;;;s7;s3s7;s4s8;s1s9;s2s10s11;s7;s8;s13;s14s15;s1s5;s2s6;s13;s14;s15;s16;/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-25885.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=000236218.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">000236218</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">32 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 4 5 6 7 7 7 8 8 9 10 11 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">11 17 12 18 9 10 17 18 8 9 13 10 14 11 12 12 15 19 16 20 16 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.7448 1.6969 1.7447 1.6969 1.2079 1.2079 1.1537 1.1537 1.4097 1.4916 1.3969 1.4916 1.3969 1.5033 1.5033 1.3398 1.4035 1.0955 1.4035 1.0955 1.3939 1.0917 1.0917</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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">11 12 8 8 9 7 7 10 3 3 7 4 4 8 1 1 9 2 2 10 7 7 15 8 8 16 13 13 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="32">17 18 9 13 13 10 14 14 7 11 11 8 12 12 9 12 12 10 11 11 15 19 19 16 20 20 16 21 21 15 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="32">104.9169 104.9233 121.1302 119.9254 118.9441 121.1297 119.9261 118.9439 123.562 120.4669 115.9711 123.5626 120.4661 115.9712 117.5048 119.9023 122.4254 117.5067 119.8969 122.4284 119.9304 119.6104 120.4592 119.9303 119.6103 120.4595 120.1436 119.5997 120.2566 120.1434 119.5999 120.2566</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A33 A34 A35 A36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">1 2 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">17 18 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">5 6 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">3 4 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">185.0507</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">185.0485</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.1429</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.8551</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">17 17 18 18 9 9 13 13 8 8 13 13 8 8 9 9 7 7 14 14 7 7 10 10 3 3 7 7 4 4 8 8 1 1 9 9 7 7 19 19 8 8 20 20 13 13 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 2 2 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">11 11 12 12 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="48">9 12 10 11 10 14 10 14 3 11 3 11 15 19 15 19 4 12 4 12 16 20 16 20 1 12 1 12 2 11 2 11 2 10 2 10 16 21 16 21 15 22 15 22 14 22 14 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="48">-39.3373 145.2521 39.3489 -145.247 -0.0192 179.7806 -179.809 -0.0093 -172.1887 7.7119 7.6032 -172.4962 -0.2216 179.7074 179.9839 -0.087 172.2305 -7.6841 -7.5711 172.5143 0.2323 -179.6986 -179.9636 0.1055 -3.1939 172.0925 176.9022 -7.8114 3.1653 -172.1141 -176.9173 7.8033 0.0065 175.1764 -175.1704 -0.0004 0.2301 -179.838 -179.6984 0.2336 -0.2249 179.8439 179.7054 -0.2258 -0.0066 179.9242 -179.9381 -0.0073</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">117</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 7750 NPrTT= 39728 LenC2= 6784 LenP2D= 22126.</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= 204 RedAO= T EigKep= 1.82D-04 NBF= 204</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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 8 out of a maximum of 117</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="60">0.00736 0.00802 0.01101 0.01422 0.01439 0.01592 0.01683 0.01803 0.01851 0.02070 0.02082 0.02087 0.02102 0.02114 0.02121 0.02130 0.04482 0.04950 0.04950 0.05377 0.06993 0.15614 0.15996 0.16000 0.16000 0.20430 0.22000 0.22605 0.24488 0.24858 0.24899 0.24918 0.24983 0.25000 0.25001 0.25124 0.27271 0.31001 0.31158 0.31566 0.32843 0.33633 0.34187 0.34188 0.34614 0.34618 0.34895 0.36267 0.37360 0.39874 0.41535 0.44444 0.45645 0.45662 0.46470 0.58282 0.89179 1.00962 1.16779 1.32032</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.72190240D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00129836 0.00000137 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000092 0.00000021 0.00000021</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="107">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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="107">3.48200 3.31189 3.48200 3.31188 2.39198 2.39198 2.26316 2.26316 2.68781 2.81539 2.67503 2.81539 2.67503 2.84116 2.84115 2.60392 2.66591 2.06799 2.66591 2.06799 2.67780 2.06857 2.06857 1.79703 1.79699 2.11235 2.09308 2.07769 2.11234 2.09308 2.07770 2.13581 2.10529 2.04207 2.13582 2.10529 2.04207 2.06577 2.09007 2.12415 2.06575 2.09007 2.12417 2.09287 2.06976 2.12055 2.09287 2.06976 2.12055 2.09722 2.09237 2.09360 2.09722 2.09236 2.09360 3.28749 3.28738 3.09542 3.18777 -0.70295 2.52297 0.70317 -2.52278 0.00004 3.12895 -3.12888 0.00002 -3.04544 0.10134 0.08360 -3.05281 -0.00495 3.13612 -3.13413 0.00694 3.04575 -0.10141 -0.08327 3.05277 0.00492 -3.13613 3.13408 -0.00698 -0.01094 3.04459 3.12556 -0.10210 0.01057 -3.04493 -3.12556 0.10212 0.00003 3.05435 -3.05433 0.00000 0.00496 -3.13818 -3.13610 0.00395 -0.00495 3.13819 3.13610 -0.00395 0.00000 3.14005 -3.14005 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="107">-0.00006 -0.00010 -0.00006 -0.00009 0.00003 0.00003 0.00003 0.00003 0.00003 0.00004 0.00000 0.00004 0.00000 0.00005 0.00005 0.00005 0.00003 0.00000 0.00003 0.00000 0.00005 0.00001 0.00001 -0.00009 -0.00007 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00005 0.00006 0.00000 -0.00005 0.00006 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00005 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00002 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="107">0.00003 0.00002 0.00003 0.00002 0.00002 0.00002 -0.00004 -0.00004 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 -0.00009 -0.00009 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00021 -0.00021 0.00015 -0.00015 -0.00003 -0.00016 0.00003 0.00017 0.00000 0.00004 -0.00004 0.00000 -0.00012 -0.00016 -0.00008 -0.00012 0.00002 0.00002 -0.00001 -0.00001 0.00011 0.00016 0.00008 0.00012 -0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00012 0.00002 0.00016 0.00003 -0.00011 -0.00002 -0.00016 0.00000 0.00014 -0.00014 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="107">-0.00032 -0.00036 -0.00030 -0.00035 -0.00002 -0.00003 0.00002 0.00002 0.00008 0.00019 0.00000 0.00020 0.00000 0.00027 0.00028 0.00007 0.00009 -0.00001 0.00009 -0.00001 0.00014 0.00002 0.00002 -0.00032 -0.00028 0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00005 0.00002 -0.00005 0.00002 0.00001 -0.00004 0.00003 -0.00010 0.00016 0.00001 -0.00007 0.00015 0.00000 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00050 -0.00032 0.00010 -0.00013 -0.00053 -0.00137 0.00077 0.00173 -0.00022 -0.00003 -0.00025 -0.00006 -0.00144 -0.00031 -0.00140 -0.00028 0.00023 0.00008 0.00020 0.00004 0.00038 0.00070 0.00019 0.00051 -0.00014 -0.00008 0.00004 0.00011 0.00058 0.00145 -0.00052 0.00034 0.00062 -0.00036 0.00030 -0.00068 0.00004 0.00103 -0.00082 0.00016 -0.00019 -0.00020 -0.00004 -0.00004 0.00018 0.00015 0.00012 0.00009 -0.00001 0.00002 -0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="107">-0.00028 -0.00034 -0.00027 -0.00033 -0.00001 -0.00001 -0.00002 -0.00002 0.00008 0.00017 -0.00001 0.00017 -0.00001 0.00018 0.00020 0.00006 0.00007 0.00000 0.00007 0.00000 0.00012 0.00002 0.00002 -0.00030 -0.00025 0.00001 0.00003 -0.00004 0.00002 0.00003 -0.00004 -0.00002 -0.00002 0.00003 -0.00003 -0.00001 0.00004 -0.00013 0.00019 0.00002 -0.00010 0.00018 0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00071 -0.00052 0.00025 -0.00028 -0.00056 -0.00154 0.00080 0.00189 -0.00022 0.00001 -0.00029 -0.00006 -0.00155 -0.00047 -0.00148 -0.00040 0.00025 0.00010 0.00018 0.00003 0.00049 0.00086 0.00027 0.00064 -0.00016 -0.00010 0.00006 0.00012 0.00056 0.00157 -0.00050 0.00050 0.00065 -0.00048 0.00028 -0.00084 0.00004 0.00117 -0.00096 0.00016 -0.00022 -0.00021 -0.00006 -0.00005 0.00020 0.00017 0.00014 0.00011 -0.00001 0.00002 -0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="107">3.48172 3.31155 3.48173 3.31154 2.39197 2.39197 2.26315 2.26315 2.68789 2.81555 2.67502 2.81556 2.67502 2.84135 2.84135 2.60398 2.66598 2.06798 2.66598 2.06798 2.67791 2.06858 2.06858 1.79673 1.79674 2.11236 2.09311 2.07765 2.11235 2.09311 2.07766 2.13580 2.10527 2.04210 2.13579 2.10528 2.04211 2.06564 2.09026 2.12417 2.06565 2.09024 2.12418 2.09284 2.06979 2.12055 2.09284 2.06979 2.12055 2.09722 2.09235 2.09361 2.09722 2.09234 2.09362 3.28678 3.28686 3.09567 3.18749 -0.70351 2.52144 0.70397 -2.52089 -0.00017 3.12896 -3.12917 -0.00004 -3.04699 0.10087 0.08211 -3.05321 -0.00470 3.13621 -3.13395 0.00697 3.04624 -0.10054 -0.08300 3.05340 0.00476 -3.13624 3.13414 -0.00686 -0.01038 3.04615 3.12506 -0.10160 0.01122 -3.04541 -3.12528 0.10128 0.00007 3.05552 -3.05529 0.00016 0.00474 -3.13839 -3.13616 0.00390 -0.00474 3.13836 3.13623 -0.00385 -0.00001 3.14007 -3.14006 0.00002</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">0.000095 0.000028 0.005648 0.001299</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">-2.724818e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 4 5 6 7 7 7 8 8 9 10 11 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">11 17 12 18 9 10 17 18 8 9 13 10 14 11 12 12 15 19 16 20 16 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.8426 1.7526 1.8426 1.7526 1.2658 1.2658 1.1976 1.1976 1.4223 1.4898 1.4156 1.4898 1.4156 1.5035 1.5035 1.3779 1.4107 1.0943 1.4107 1.0943 1.417 1.0946 1.0946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">11 12 8 8 9 7 7 10 3 3 7 4 4 8 1 1 9 2 2 10 7 7 15 8 8 16 13 13 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="32">17 18 9 13 13 10 14 14 7 11 11 8 12 12 9 12 12 10 11 11 15 19 19 16 20 20 16 21 21 15 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="32">102.9621 102.9598 121.0288 119.9245 119.0428 121.0279 119.9248 119.0434 122.3731 120.6243 117.002 122.3734 120.624 117.0018 118.3598 119.7524 121.7048 118.3587 119.7521 121.706 119.9128 118.5888 121.4984 119.9127 118.5886 121.4986 120.162 119.8837 119.9542 120.1619 119.8836 119.9544</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A33 A34 A35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">1 2 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">17 18 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">5 6 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">3 4 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">188.3594</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">188.3531</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">177.3546</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">17 17 18 18 9 9 13 13 8 8 13 13 8 8 9 9 7 7 14 14 7 7 10 10 3 3 7 7 4 4 8 8 1 1 9 9 7 7 19 19 8 8 20 20 13 13 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 1 2 2 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">11 11 12 12 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="47">9 12 10 11 10 14 10 14 3 11 3 11 15 19 15 19 4 12 4 12 16 20 16 20 1 12 1 12 2 11 2 11 2 10 2 10 16 21 16 21 15 22 15 22 14 22 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">-40.2763 144.5557 40.2888 -144.5448 0.0025 179.2754 -179.2718 0.0011 -174.4907 5.8064 4.7899 -174.913 -0.2838 179.6863 -179.5725 0.3976 174.5085 -5.8102 -4.7708 174.9106 0.2821 -179.6872 179.5695 -0.3999 -0.6269 174.442 179.0815 -5.8496 0.6056 -174.4615 -179.0816 5.8512 0.0015 175.0014 -175.0002 -0.0003 0.2839 -179.8045 -179.6853 0.2263 -0.2834 179.8051 179.6851 -0.2265 0.0 179.9115 -179.9115</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.477463"
                                 y3="1.536916"
                                 z3="0.778098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.474897"
                                 y3="-1.54229"
                                 z3="0.779855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.243883"
                                 y3="2.674104"
                                 z3="0.465676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.248176"
                                 y3="-2.675487"
                                 z3="0.468063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.421667"
                                 y3="3.876722"
                                 z3="-0.84386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.415914"
                                 y3="-3.88363"
                                 z3="-0.83974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.49694"
                                 y3="0.704952"
                                 z3="-0.011931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.498158"
                                 y3="-0.704726"
                                 z3="-0.011005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.263471"
                                 y3="1.475227"
                                 z3="0.319788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.265903"
                                 y3="-1.476686"
                                 z3="0.321317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.995627"
                                 y3="0.668197"
                                 z3="0.471993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.994502"
                                 y3="-0.671555"
                                 z3="0.47268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.666475"
                                 y3="1.402654"
                                 z3="-0.323128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.668939"
                                 y3="-1.400826"
                                 z3="-0.321094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.838934"
                                 y3="0.698648"
                                 z3="-0.638727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.840178"
                                 y3="-0.695221"
                                 z3="-0.637649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.381128"
                                 y3="2.922205"
                                 z3="-0.197184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.376709"
                                 y3="-2.928407"
                                 z3="-0.194021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.660961"
                                 y3="2.4981"
                                 z3="-0.317603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.665341"
                                 y3="-2.496272"
                                 z3="-0.313985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.749195"
                                 y3="1.249365"
                                 z3="-0.883694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.751452"
                                 y3="-1.24469"
                                 z3="-0.881649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="C12H4N2O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.27059999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H4N2O2S2/c13-5-17-11-9(15)7-3-1-2-4-8(7)10(16)12(11)18-6-14/h1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,17,18,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1,16.1/rA:22SSO1O1N1N1C3C3C3C3C3C3C3C3C3C3C2C2HHHH/rB:;;;;;;s7;s3s7;s4s8;s1s9;s2s10s11;s7;s8;s13;s14s15;s1s5;s2s6;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 3.079208 0.000000 2.965894 5.026773 0.000000 5.026885 2.965885 5.349593 0.000000 2.847552 5.657294 3.204112 7.195877 0.000000 5.657164 2.847532 7.196006 3.204268 7.760355 0.000000 4.136688 4.631686 2.382398 3.635543 5.109571 6.086935 0.000000 4.631760 4.136682 3.635509 2.382406 6.086735 5.110009 1.409679 0.000000 2.779671 4.100699 1.207880 4.153390 3.785660 6.102537 1.491579 2.527068 0.000000 4.100793 2.779666 4.153358 1.207879 6.102430 3.785971 2.527064 1.491581 2.951914 0.000000 1.744767 2.677550 2.357984 3.567532 3.749626 4.945401 2.539375 2.887415 1.503260 2.492927 0.000000 2.677648 1.744736 3.567503 2.357968 4.945392 3.749705 2.887369 2.539371 2.492899 1.503252 1.339753 0.000000 5.262207 6.026854 2.847411 4.806806 5.681669 7.351351 1.396941 2.429699 2.488581 3.803768 3.818722 4.282337 0.000000 6.026940 5.262238 4.806762 2.847389 7.351195 5.682345 2.429705 1.396939 3.803773 2.488580 4.282393 3.818732 2.803482 0.000000 6.527401 6.848258 4.248120 5.050081 7.024056 7.756339 2.424428 2.800487 3.782296 4.291889 4.960605 5.145365 1.403527 2.424370 0.000000 6.848311 6.527405 5.050051 4.248121 7.756023 7.024634 2.800495 2.424424 4.291895 3.782294 5.145408 4.960597 2.424372 1.403526 1.393870 0.000000 1.696903 4.571117 2.718753 6.220125 1.153662 6.836189 4.471011 5.313958 3.058580 5.160025 2.729096 3.909803 5.272873 6.648844 6.620297 7.210023 0.000000 4.571026 1.696878 6.220196 2.718887 6.836234 1.153664 5.314095 4.471336 5.160091 3.058834 3.909798 2.729170 6.648944 5.273350 7.210236 6.620696 5.850615 0.000000 5.341146 6.626176 2.546914 5.762361 5.292509 8.171522 2.159574 3.421141 2.683374 4.684383 4.164450 4.902415 1.095474 3.898936 2.174573 3.419105 5.061327 7.405428 0.000000 6.626287 5.341218 5.762301 2.546842 8.171504 5.293424 3.421145 2.159572 4.684384 2.683369 4.902480 4.164479 3.898937 1.095475 3.419107 2.174577 7.405429 5.061956 4.994375 0.000000 7.420837 7.921379 4.914114 6.122980 7.637136 8.814100 3.410794 3.892210 4.649850 5.383615 5.931157 6.206427 2.162280 3.415772 1.091729 2.160617 7.356031 8.289025 2.498103 4.323981 0.000000 7.921446 7.420868 6.122941 4.914102 8.813848 7.637859 3.892218 3.410792 5.383621 4.649849 6.206481 5.931162 3.415773 2.162281 2.160616 1.091729 8.288860 7.356522 4.323977 2.498111 2.494057 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4121260 0.3570489 0.2019011</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-14.03691 -10.04210 -10.04207 -10.00416 -10.00355 -9.97688 -9.97687 -9.96438 -9.96406 -9.95199 -9.95166 -9.95121 -9.95119 -7.78221 -7.78218 -5.80580 -5.80579 -5.79880 -5.79879 -5.79103 -5.79102 -1.03849 -1.03716 -0.88507 -0.87953 -0.86253 -0.83911 -0.80531 -0.76942 -0.73589 -0.72433 -0.66135 -0.63146 -0.61109 -0.57144 -0.54080 -0.52957 -0.51831 -0.47787 -0.46804 -0.45918 -0.44445 -0.42604 -0.42398 -0.41712 -0.41521 -0.40711 -0.38788 -0.37985 -0.37134 -0.36609 -0.35832 -0.35085 -0.33827 -0.33065 -0.32941 -0.32172 -0.32016 -0.28360 -0.27683 -0.27112 -0.26927 -0.25320 -0.25252</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="135">-0.17643 -0.10748 -0.09071 -0.07748 -0.05064 -0.04862 -0.03103 -0.01522 -0.00507 0.00402 0.01526 0.02896 0.06726 0.07219 0.09703 0.10186 0.10962 0.12405 0.14232 0.15190 0.16593 0.18431 0.18500 0.19597 0.20267 0.21217 0.22719 0.23664 0.24185 0.25162 0.25579 0.26684 0.28270 0.28356 0.28692 0.29201 0.29358 0.30377 0.31369 0.32507 0.32701 0.33551 0.33671 0.34594 0.35350 0.35998 0.37288 0.37669 0.38000 0.38279 0.39802 0.40176 0.41196 0.41862 0.45219 0.46291 0.47105 0.48031 0.48945 0.49059 0.51087 0.51186 0.51521 0.52033 0.52452 0.53971 0.55680 0.56612 0.57004 0.57907 0.60405 0.61394 0.61706 0.64111 0.66399 0.67515 0.69484 0.71757 0.71822 0.74319 0.76498 0.78066 0.80216 0.80905 0.82152 0.84145 0.84310 0.87516 0.89342 0.91574 0.91721 0.93543 0.94864 0.97144 0.98033 1.00915 1.01004 1.08399 1.09249 1.11153 1.14323 1.20466 1.21069 1.27254 1.29723 1.30587 1.44681 1.61789 1.70788 5.02993 5.06496 5.09269 5.11794 5.16112 5.26840 7.35008 7.51247 22.20826 22.41775 22.44051 22.47115 22.49771 22.54162 22.56596 22.58698 22.65575 22.67629 22.73910 22.76249 31.46831 31.46961 41.49445 41.53203 191.60552 191.79815</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="204">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="204">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="204">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="204">0.74104 1.22735 0.97771 1.00649 1.10620 0.78793 1.79935 1.79432 1.80333 0.20984 0.21043 0.20933 0.72466 0.66343 0.77394 0.49360 0.33843 0.68213 0.74104 1.22735 0.97771 1.00649 1.10619 0.78793 1.79937 1.79428 1.80334 0.20984 0.21044 0.20933 0.72493 0.66301 0.77413 0.49420 0.33747 0.68250 1.13248 0.85914 0.97784 0.85361 1.33177 1.09498 0.96853 0.40849 0.17386 0.32771 1.13248 0.85914 0.97783 0.85361 1.33183 1.09492 0.96854 0.40856 0.17384 0.32768 1.16043 0.82956 0.95917 0.71516 0.80553 1.00365 0.91397 0.18866 0.14697 0.18371 1.16043 0.82956 0.95917 0.71516 0.80556 1.00386 0.91373 0.18868 0.14689 0.18378 1.17430 0.81373 0.75363 0.45711 0.90896 0.92423 0.79958 -0.04250 -0.28691 0.20315 1.17430 0.81373 0.75363 0.45711 0.90904 0.92417 0.79957 -0.04246 -0.28696 0.20315 1.17447 0.81363 0.78980 0.29883 0.92190 0.88072 0.72592 0.01000 0.09758 0.14897 1.17447 0.81363 0.78980 0.29880 0.92188 0.88073 0.72594 0.01011 0.09743 0.14895 1.17434 0.81363 0.74163 0.71005 0.86865 0.93638 0.82057 0.06964 0.05073 0.24327 1.17434 0.81363 0.74164 0.71004 0.86878 0.93624 0.82059 0.06987 0.05053 0.24321 1.17437 0.81396 0.75618 0.56099 0.90621 0.97277 0.74160 0.03987 0.19927 0.19525 1.17437 0.81396 0.75618 0.56099 0.90621 0.97278 0.74158 0.03988 0.19925 0.19526 1.17440 0.81409 0.75934 0.52897 0.93400 0.93129 0.74884 0.12271 -0.01289 0.21855 1.17440 0.81409 0.75934 0.52898 0.93407 0.93124 0.74882 0.12301 -0.01312 0.21848 1.17446 0.81397 0.78536 0.42256 0.84257 0.91242 0.86557 0.20904 0.16296 0.19400 1.17446 0.81397 0.78536 0.42254 0.84255 0.91254 0.86548 0.20905 0.16289 0.19407 0.50945 0.19901 0.50945 0.19901 0.51522 0.23294 0.51522 0.23293</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.8435 0.0047 1.1651</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9817</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.8177 -150.3855 -117.4227</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0279 10.1540 0.0039</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">23.3909 -28.1769 4.7859 -0.0279 10.1540 0.0039</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-169.2172 0.7838 -24.4772 -106.8566 0.0731 -13.3627 -30.7255 0.1182 20.1884 0.0609</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3211.7968 -3654.2647 -346.6817 0.0552 -54.5802 0.3768 0.7683 -197.8202 0.9682 -1155.1248 -682.5033 -595.6663 0.3729 61.2580 -0.0580</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="2.541293"
                                 y3="1.600685"
                                 z3="0.85718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.538639"
                                 y3="-1.606027"
                                 z3="0.859145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.272575"
                                 y3="2.739681"
                                 z3="0.398963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.276973"
                                 y3="-2.740987"
                                 z3="0.401902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.542115"
                                 y3="3.9788"
                                 z3="-0.87468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.535611"
                                 y3="-3.98592"
                                 z3="-0.870279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.514739"
                                 y3="0.71128"
                                 z3="-0.02985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.515902"
                                 y3="-0.711049"
                                 z3="-0.02902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.278871"
                                 y3="1.478423"
                                 z3="0.292247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.281294"
                                 y3="-1.479818"
                                 z3="0.29403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.985365"
                                 y3="0.687352"
                                 z3="0.482927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.984227"
                                 y3="-0.690583"
                                 z3="0.483753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.705036"
                                 y3="1.418248"
                                 z3="-0.325164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.707346"
                                 y3="-1.416418"
                                 z3="-0.323532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.888117"
                                 y3="0.710221"
                                 z3="-0.623818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.889273"
                                 y3="-0.706807"
                                 z3="-0.623002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.435032"
                                 y3="3.003217"
                                 z3="-0.188349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.430184"
                                 y3="-3.009447"
                                 z3="-0.184959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.680651"
                                 y3="2.512256"
                                 z3="-0.314565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.68474"
                                 y3="-2.510451"
                                 z3="-0.311669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.807501"
                                 y3="1.257398"
                                 z3="-0.855252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.809546"
                                 y3="-1.252754"
                                 z3="-0.853806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="C12H4N2O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.27059999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H4N2O2S2/c13-5-17-11-9(15)7-3-1-2-4-8(7)10(16)12(11)18-6-14/h1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,17,18,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1,16.1/rA:22SSO1O1N1N1C3C3C3C3C3C3C3C3C3C3C2C2HHHH/rB:;;;;;;s7;s3s7;s4s8;s1s9;s2s10s11;s7;s8;s13;s14s15;s1s5;s2s6;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 3.206713 0.000000 3.070038 5.196139 0.000000 5.196154 3.069996 5.480670 0.000000 2.941899 5.847773 3.328673 7.398138 0.000000 5.847589 2.941906 7.398013 3.328503 7.964724 0.000000 4.246087 4.752903 2.416870 3.692779 5.277166 6.259021 0.000000 4.752925 4.246071 3.692772 2.416875 6.259179 5.277050 1.422330 0.000000 2.878789 4.215871 1.265780 4.220835 3.946082 6.255543 1.489839 2.535201 0.000000 4.215879 2.878767 4.220812 1.265781 6.255720 3.946025 2.535192 1.489841 2.958242 0.000000 1.842595 2.795315 2.408634 3.654253 3.885897 5.106261 2.552260 2.911005 1.503478 2.517286 0.000000 2.795320 1.842594 3.654237 2.408626 5.106417 3.885800 2.910986 2.552254 2.517276 1.503472 1.377935 0.000000 5.381003 6.168059 2.861365 4.870662 5.864383 7.547620 1.415564 2.456756 2.504215 3.828409 3.847893 4.325757 0.000000 6.168080 5.380988 4.870654 2.861372 7.547780 5.864288 2.456758 1.415564 3.828417 2.504223 4.325776 3.847890 2.834668 0.000000 6.657597 6.990520 4.270472 5.099343 7.217647 7.961078 2.446574 2.828639 3.802100 4.318320 4.997623 5.189287 1.410737 2.450915 0.000000 6.990539 6.657583 5.099332 4.270483 7.961218 7.217539 2.828642 2.446574 4.318322 3.802106 5.189301 4.997617 2.450915 1.410738 1.417028 0.000000 1.752575 4.727907 2.783078 6.379596 1.197614 7.023047 4.569331 5.425038 3.149800 5.263907 2.813429 4.025012 5.380626 6.781998 6.740154 7.345069 0.000000 4.727760 1.752571 6.379525 2.783016 7.023094 1.197613 5.424969 4.569305 5.263809 3.149811 4.024909 2.813379 6.781934 5.380628 7.345030 6.740146 6.012668 0.000000 5.428872 6.751210 2.521839 5.821301 5.453601 8.351317 2.164238 3.439167 2.684321 4.697229 4.172043 4.932223 1.094331 3.928775 2.191106 3.452284 5.140738 7.525067 0.000000 6.751227 5.428856 5.821290 2.521839 8.351489 5.453542 3.439168 2.164237 4.697237 2.684331 4.932240 4.172042 3.928775 1.094331 3.452286 2.191109 7.525145 5.140769 5.022709 0.000000 7.553479 8.068713 4.933129 6.171969 7.837299 9.022966 3.438287 3.923273 4.676974 5.412925 5.972685 6.255532 2.174218 3.441318 1.094638 2.180639 7.479768 8.428484 2.527944 4.358702 0.000000 8.068731 7.553464 6.171958 4.933139 9.023110 7.837206 3.923275 3.438286 5.412927 4.676982 6.255546 5.972680 3.441319 2.174218 2.180641 1.094638 8.428525 7.479774 4.358701 2.527947 2.510154 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3911164 0.3415858 0.1926655</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= 194 194 194 194 194 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 7750 NPrTT= 39728 LenC2= 6721 LenP2D= 21845.</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= 204 RedAO= T EigKep= 2.04D-04 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 194 194 194 194 194 MxSgAt= 22 MxSgA2= 22.</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">-1514.13382181400</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1513.15376826203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.980053551970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1513.96716521929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.813396957261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.51725778980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.550092570509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.51301565329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004242136508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.52638713667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013371483379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.54701212389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020624987219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.54718541110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000173287210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.54720137638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015965278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.54720289657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001520198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.54720672429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003827717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.54720644275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000281546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.54720684024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000397499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.54720696392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.54720703879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.54720704180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.54720704181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.54720704187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.54720704193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</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">-1514.54720704</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">1.510588174569e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.393701066932e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.954725384809e+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=223077855.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145890 IEndB=      145890 NGot=   939524096 MDV=   720753702</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753702 LenY=   720711645</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=  20910 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">-1.90558505e+00 1.85579872e-03 4.58378781e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">16 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041001771 -0.000266680 0.024529177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041014486 0.000224021 0.024546196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002051003 0.081470655 0.008820641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002178832 -0.081461794 0.008891326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005866196 0.080623269 -0.054614807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005754367 -0.080683153 -0.054529029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008810618 0.003382695 0.001263036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008808717 -0.003396362 0.001267766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005298585 -0.077278191 -0.007577236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005177607 0.077279965 -0.007648617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026537287 0.020243980 -0.007744506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026570853 -0.020200031 -0.007715117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006546742 0.012374910 -0.001220033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006570914 -0.012365474 -0.001204406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006086687 0.013499305 -0.001591673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006113085 -0.013489791 -0.001566310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008794271 -0.057704708 0.038217025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008721431 0.057746305 0.038145569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001492889 -0.000645571 0.000390180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001495360 0.000644340 0.000385927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001798531 0.000821562 -0.000520822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001798576 -0.000819254 -0.000524286</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.081470655</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.030716334</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">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">-1514.57701736441</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.57709948592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082121504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.57709306518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006420740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.57710172876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008663579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.57710220286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000474100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.57724345215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000141249292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.57724365752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000205375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.57724357998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000077548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.57724367124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.57724367367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.57724367435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.57724367446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.57724367443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.57724367442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1514.57724367</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.509051777946e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.326142730367e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.921966316083e+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=223077855.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145890 IEndB=      145890 NGot=   939524096 MDV=   720753702</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753702 LenY=   720711645</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=  20910 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">
                  <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="204">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204</array>
                     <array dataType="xsd:string" dictRef="x:label" size="204">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="204">-88.184578 -88.184573 -18.808697 -18.808692 -14.044092 -14.044087 -10.046721 -10.046694 -10.018359 -10.017943 -9.985537 -9.985527 -9.972746 -9.972464 -9.958617 -9.958327 -9.957200 -9.957183 -7.784723 -7.784693 -5.808517 -5.808502 -5.802534 -5.802525 -5.793525 -5.793512 -1.005405 -1.003511 -0.864181 -0.860909 -0.847369 -0.829654 -0.783226 -0.765294 -0.736066 -0.720341 -0.666135 -0.624735 -0.607609 -0.569187 -0.534534 -0.521898 -0.508294 -0.476590 -0.466998 -0.451372 -0.440156 -0.427827 -0.417384 -0.410500 -0.404193 -0.403170 -0.386280 -0.373839 -0.365778 -0.357568 -0.353071 -0.351473 -0.331407 -0.327485 -0.324882 -0.321675 -0.318437 -0.283342 -0.277678 -0.268450 -0.265850 -0.255431 -0.254879 -0.187971 -0.114805 -0.100379 -0.099082 -0.071053 -0.067992 -0.044641 -0.031664 -0.022534 -0.021333 -0.006599 0.000832 0.032438 0.070014 0.086869 0.098127 0.103233 0.118693 0.132632 0.142002 0.163992 0.176134 0.178955 0.198611 0.206079 0.207417 0.223676 0.231551 0.234017 0.248499 0.254996 0.263240 0.269247 0.279748 0.286814 0.289017 0.294982 0.296105 0.310591 0.315187 0.322803 0.327161 0.334962 0.340827 0.345204 0.349368 0.366711 0.368333 0.373489 0.379551 0.380903 0.397232 0.412062 0.417473 0.437112 0.441805 0.454506 0.465792 0.465900 0.478906 0.490683 0.502634 0.509991 0.513148 0.520839 0.537957 0.548245 0.549259 0.562634 0.571429 0.582319 0.601969 0.606241 0.630157 0.645936 0.660313 0.669155 0.691822 0.707743 0.712878 0.755457 0.760478 0.782126 0.790727 0.795662 0.819012 0.840412 0.844231 0.859911 0.895664 0.897312 0.917889 0.935678 0.971026 0.972919 0.991016 1.007163 1.083592 1.089594 1.110336 1.140818 1.183422 1.205085 1.269357 1.297496 1.301635 1.436844 1.621096 1.700565 5.023487 5.049501 5.080745 5.103070 5.121809 5.243505 7.318603 7.465371 22.193489 22.409592 22.413168 22.436432 22.492562 22.530989 22.547483 22.580799 22.643525 22.659508 22.704251 22.739642 31.452629 31.453679 41.490831 41.523325 191.562962 191.734499</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="204">121.096098 121.096184 29.116368 29.116628 22.047863 22.047864 15.952832 15.955782 15.953334 15.953464 15.950191 15.951046 15.952072 15.952115 15.955413 15.955481 15.952848 15.955233 18.394057 18.393985 17.452475 17.452960 17.462681 17.462871 17.474990 17.475342 2.588519 2.629122 2.149835 2.234904 1.775075 1.700139 2.301009 1.812799 1.694934 1.951897 1.913405 1.590275 1.615851 1.587020 1.298902 1.832802 1.869033 1.862974 1.478792 1.377104 1.262206 1.294759 2.262213 2.037362 1.673602 1.771991 1.844348 1.282937 1.539961 1.426247 1.536755 1.535122 1.856653 1.941418 1.678525 1.800446 1.667398 1.441705 1.287152 1.952901 2.263765 1.967564 2.406289 1.965634 1.670279 2.048213 1.579347 2.424632 2.051235 1.975583 2.604918 1.952832 2.050329 2.025399 2.166537 2.421942 1.451530 2.052203 1.205438 1.330173 1.459694 2.470568 1.554035 1.078082 1.458201 1.331747 1.200040 1.695293 1.077034 1.363765 1.548062 1.678000 1.375462 1.540574 2.171241 2.595475 1.626922 1.576678 1.396446 1.550378 1.648668 1.674433 2.337513 1.727827 1.675693 1.482160 1.642338 1.681257 1.799572 1.955041 2.067825 1.767509 1.845205 1.928453 2.047796 1.775955 1.743264 1.914500 3.006681 2.202481 1.925577 2.326589 1.745316 2.133483 2.308949 2.282627 2.371252 1.858429 2.215684 2.060367 1.909449 2.120681 2.458734 3.333125 2.181733 2.272606 2.317634 2.332821 2.786296 3.004450 3.293703 2.058148 2.875429 2.603439 2.723403 2.863024 2.638348 2.606494 3.862700 2.822932 2.329817 3.084319 3.120750 2.800088 2.806647 2.932063 2.952359 2.940805 2.731265 3.141998 3.022524 3.106756 2.585022 3.047054 3.324071 3.000615 2.741651 3.915927 3.918983 2.891403 5.159659 5.245186 13.833030 13.882618 13.848570 13.846380 13.888049 13.880917 29.739943 29.827279 57.416343 57.407906 57.408942 57.405538 57.401549 57.402854 57.416568 57.395947 57.395624 57.403315 57.392762 57.381262 80.061375 80.061461 105.845135 105.840391 495.204012 495.392824</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.509051777946D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1576.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-16T11:28:33.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">S S O O N N C C C C C C C C C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.450477 0.450444 -0.128401 -0.128426 0.093182 0.093184 0.294724 0.294737 0.138172 0.138262 -0.428891 -0.428872 -0.360454 -0.360462 -0.219301 -0.219303 -0.382917 -0.382911 0.291534 0.291539 0.251840 0.251841</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-14.04409 -10.04672 -10.04669 -10.01836 -10.01794 -9.98554 -9.98553 -9.97275 -9.97246 -9.95862 -9.95833 -9.95720 -9.95718 -7.78472 -7.78469 -5.80852 -5.80850 -5.80253 -5.80252 -5.79352 -5.79351 -1.00540 -1.00351 -0.86418 -0.86091 -0.84737 -0.82965 -0.78323 -0.76529 -0.73607 -0.72034 -0.66614 -0.62474 -0.60761 -0.56919 -0.53453 -0.52190 -0.50829 -0.47659 -0.46700 -0.45137 -0.44016 -0.42783 -0.41738 -0.41050 -0.40419 -0.40317 -0.38628 -0.37384 -0.36578 -0.35757 -0.35307 -0.35147 -0.33141 -0.32749 -0.32488 -0.32168 -0.31844 -0.28334 -0.27768 -0.26845 -0.26585 -0.25543 -0.25488</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="135">-0.18797 -0.11481 -0.10038 -0.09908 -0.07105 -0.06799 -0.04464 -0.03166 -0.02253 -0.02133 -0.00660 0.00083 0.03244 0.07001 0.08687 0.09813 0.10323 0.11869 0.13263 0.14200 0.16399 0.17613 0.17895 0.19861 0.20608 0.20742 0.22368 0.23155 0.23402 0.24850 0.25500 0.26324 0.26925 0.27975 0.28681 0.28902 0.29498 0.29610 0.31059 0.31519 0.32280 0.32716 0.33496 0.34083 0.34520 0.34937 0.36671 0.36833 0.37349 0.37955 0.38090 0.39723 0.41206 0.41747 0.43711 0.44181 0.45451 0.46579 0.46590 0.47891 0.49068 0.50263 0.50999 0.51315 0.52084 0.53796 0.54824 0.54926 0.56263 0.57143 0.58232 0.60197 0.60624 0.63016 0.64594 0.66031 0.66915 0.69182 0.70774 0.71288 0.75546 0.76048 0.78213 0.79073 0.79566 0.81901 0.84041 0.84423 0.85991 0.89566 0.89731 0.91789 0.93568 0.97103 0.97292 0.99102 1.00716 1.08359 1.08959 1.11034 1.14082 1.18342 1.20509 1.26936 1.29750 1.30163 1.43684 1.62110 1.70057 5.02349 5.04950 5.08074 5.10307 5.12181 5.24351 7.31860 7.46537 22.19349 22.40959 22.41317 22.43643 22.49256 22.53099 22.54748 22.58080 22.64352 22.65951 22.70425 22.73964 31.45263 31.45368 41.49083 41.52332 191.56296 191.73450</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="204">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <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">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="204">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="204">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="204">0.74110 1.22725 0.97897 1.00591 1.11448 0.81111 1.79783 1.79355 1.80228 0.21045 0.21080 0.20982 0.69918 0.64834 0.75468 0.52835 0.38249 0.68747 0.74110 1.22725 0.97897 1.00591 1.11447 0.81112 1.79785 1.79351 1.80229 0.21044 0.21081 0.20982 0.69947 0.64785 0.75489 0.52894 0.38150 0.68786 1.13259 0.85905 0.98239 0.87758 1.32916 1.05522 0.96330 0.42430 0.19734 0.34151 1.13259 0.85905 0.98239 0.87758 1.32917 1.05519 0.96332 0.42434 0.19733 0.34149 1.16054 0.82950 0.96726 0.74900 0.80392 0.97376 0.89937 0.20746 0.16567 0.19829 1.16054 0.82950 0.96726 0.74899 0.80395 0.97395 0.89916 0.20748 0.16557 0.19836 1.17433 0.81377 0.75267 0.47477 0.90290 0.91747 0.79591 -0.04181 -0.28445 0.20785 1.17433 0.81377 0.75268 0.47477 0.90296 0.91742 0.79590 -0.04174 -0.28443 0.20778 1.17455 0.81368 0.78784 0.34737 0.91025 0.86611 0.71647 -0.01352 0.07733 0.16444 1.17455 0.81368 0.78784 0.34736 0.91020 0.86613 0.71651 -0.01337 0.07720 0.16441 1.17450 0.81370 0.74037 0.74065 0.83919 0.90991 0.79851 0.05981 0.06871 0.24361 1.17450 0.81370 0.74037 0.74062 0.83933 0.90977 0.79852 0.05995 0.06860 0.24358 1.17440 0.81397 0.75748 0.56706 0.89937 0.97186 0.73423 0.04149 0.19318 0.19615 1.17440 0.81397 0.75748 0.56706 0.89934 0.97188 0.73423 0.04151 0.19316 0.19615 1.17443 0.81411 0.75965 0.54067 0.93258 0.92254 0.74171 0.11874 -0.01064 0.22213 1.17443 0.81411 0.75965 0.54066 0.93264 0.92249 0.74170 0.11900 -0.01085 0.22209 1.17461 0.81401 0.79072 0.43906 0.81640 0.88055 0.84090 0.21678 0.14995 0.18913 1.17461 0.81401 0.79072 0.43906 0.81637 0.88067 0.84081 0.21680 0.14982 0.18923 0.50859 0.19681 0.50859 0.19681 0.51339 0.23584 0.51339 0.23584</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">S S O O N N C C C C C C C C C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.395949 0.395941 -0.162439 -0.162446 0.045226 0.045228 0.286588 0.286561 0.155481 0.155504 -0.388946 -0.388928 -0.349192 -0.349194 -0.215927 -0.215924 -0.312111 -0.312112 0.294597 0.294597 0.250773 0.250774</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.02168722e+00 1.99282144e-03 5.54050807e-01</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">-5.1386 0.0051 1.4083</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.3281</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.1277 -152.5601 -118.1887</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0320 11.2862 0.0073</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">24.8311 -29.6013 4.7701 -0.0320 11.2862 0.0073</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-184.6720 0.8028 -27.1961 -114.4186 0.0629 -10.4657 -32.6216 0.1157 21.2375 0.0591</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3338.1083 -3862.6729 -367.2457 -0.1237 -48.9053 0.3022 0.8819 -210.1802 1.0604 -1228.2545 -713.9050 -629.2394 0.4460 65.9842 -0.0916</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">-1514.5772437</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.403E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.88E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">18.4613513,-22.0078272,3.5464759,-0.0237976,8.391037,0.0054223</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H4N2O2S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.0216872 0.0019928 0.5540508</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.54129327"
                        y3="1.60068485"
                        z3="0.85718001">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000059195 0.000063706 -0.000062957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000056532 -0.000064012 -0.000062838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000009239 0.000031856 -0.000032487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000003282 -0.000028743 -0.000014834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000023552 0.000025760 -0.000026029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000019753 -0.000024849 -0.000026715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000038102 0.000001217 -0.000025066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000041291 -0.000000539 -0.000011497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000016094 0.000025033 0.000050543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000007421 -0.000028343 0.000003224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000092579 0.000031385 0.000021844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000090025 -0.000029603 0.000037773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000030881 0.000026470 0.000000177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000029786 -0.000026157 0.000003344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000016969 0.000032109 -0.000001517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000016762 -0.000031847 -0.000002855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000025605 -0.000108457 0.000074996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000022945 0.000104550 0.000075049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000299 -0.000000597 -0.000001916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000384 0.000000750 -0.000001673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004000 0.000005207 0.000001949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003989 -0.000004897 0.000001484</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="2.53863872"
                        y3="-1.60602668"
                        z3="0.85914474"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.27257526"
                        y3="2.73968072"
                        z3="0.39896311"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.27697323"
                        y3="-2.74098667"
                        z3="0.4019019"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.54211464"
                        y3="3.97880004"
                        z3="-0.8746798"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.53561108"
                        y3="-3.98592008"
                        z3="-0.87027914"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.5147385"
                        y3="0.71128022"
                        z3="-0.02985034"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.51590193"
                        y3="-0.71104921"
                        z3="-0.02902037"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.27887136"
                        y3="1.47842279"
                        z3="0.29224656"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.28129353"
                        y3="-1.47981804"
                        z3="0.29402992"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.98536472"
                        y3="0.68735151"
                        z3="0.48292677"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.98422681"
                        y3="-0.69058306"
                        z3="0.48375303"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.70503597"
                        y3="1.41824839"
                        z3="-0.3251639"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.70734598"
                        y3="-1.41641818"
                        z3="-0.32353199"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.88811727"
                        y3="0.7102206"
                        z3="-0.62381815"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.88927297"
                        y3="-0.7068068"
                        z3="-0.62300237"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.43503173"
                        y3="3.00321743"
                        z3="-0.18834867"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.43018413"
                        y3="-3.00944719"
                        z3="-0.18495902"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.68065101"
                        y3="2.51225593"
                        z3="-0.31456512"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.68474013"
                        y3="-2.51045106"
                        z3="-0.311669"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.80750092"
                        y3="1.25739848"
                        z3="-0.85525188"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.80954603"
                        y3="-1.252754"
                        z3="-0.8538063"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.27059999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H4N2O2S2/c13-5-17-11-9(15)7-3-1-2-4-8(7)10(16)12(11)18-6-14/h1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,17,18,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1,16.1/rA:22SSO1O1N1N1C3C3C3C3C3C3C3C3C3C3C2C2HHHH/rB:;;;;;;s7;s3s7;s4s8;s1s9;s2s10s11;s7;s8;s13;s14s15;s1s5;s2s6;s13;s14;s15;s16;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000236218</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H4N2O2S2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.54129"
                        y3="1.60069"
                        z3="0.85718"/>
                  <atom elementType="S"
                        id="a2"
                        x3="2.53864"
                        y3="-1.60603"
                        z3="0.85915"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.27258"
                        y3="2.73968"
                        z3="0.39896"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.27697"
                        y3="-2.74099"
                        z3="0.4019"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.54212"
                        y3="3.9788"
                        z3="-0.87468"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.53561"
                        y3="-3.98592"
                        z3="-0.87028"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.51474"
                        y3="0.71128"
                        z3="-0.02985"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.5159"
                        y3="-0.71105"
                        z3="-0.02902"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.27887"
                        y3="1.47842"
                        z3="0.29225"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.28129"
                        y3="-1.47982"
                        z3="0.29403"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.98537"
                        y3="0.68735"
                        z3="0.48293"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.98423"
                        y3="-0.69058"
                        z3="0.48375"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.70504"
                        y3="1.41825"
                        z3="-0.32516"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.70735"
                        y3="-1.41642"
                        z3="-0.32353"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.88812"
                        y3="0.71022"
                        z3="-0.62382"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.88927"
                        y3="-0.70681"
                        z3="-0.6230"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.43503"
                        y3="3.00322"
                        z3="-0.18835"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.43018"
                        y3="-3.00945"
                        z3="-0.18496"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.68065"
                        y3="2.51226"
                        z3="-0.31457"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.68474"
                        y3="-2.51045"
                        z3="-0.31167"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.8075"
                        y3="1.2574"
                        z3="-0.85525"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.80955"
                        y3="-1.25275"
                        z3="-0.85381"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
               </bondArray>
               <formula concise="C12H4N2O2S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.27059999999983</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/C12H4N2O2S2/c13-5-17-11-9(15)7-3-1-2-4-8(7)10(16)12(11)18-6-14/h1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,17,18,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1,16.1/rA:22SSO1O1N1N1C3C3C3C3C3C3C3C3C3C3C2C2HHHH/rB:;;;;;;s7;s3s7;s4s8;s1s9;s2s10s11;s7;s8;s13;s14s15;s1s5;s2s6;s13;s14;s15;s16;/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-26386.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=000236218-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">000236218</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">32 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000094 0.000039 0.011022 0.003521</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.709087e-07</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">1380.5473724562</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">472</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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="2.541293"
                                 y3="1.600685"
                                 z3="0.85718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.538639"
                                 y3="-1.606027"
                                 z3="0.859145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.272575"
                                 y3="2.739681"
                                 z3="0.398963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.276973"
                                 y3="-2.740987"
                                 z3="0.401902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.542115"
                                 y3="3.9788"
                                 z3="-0.87468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.535611"
                                 y3="-3.98592"
                                 z3="-0.870279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.514739"
                                 y3="0.71128"
                                 z3="-0.02985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.515902"
                                 y3="-0.711049"
                                 z3="-0.02902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.278871"
                                 y3="1.478423"
                                 z3="0.292247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.281294"
                                 y3="-1.479818"
                                 z3="0.29403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.985365"
                                 y3="0.687352"
                                 z3="0.482927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.984227"
                                 y3="-0.690583"
                                 z3="0.483753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.705036"
                                 y3="1.418248"
                                 z3="-0.325164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.707346"
                                 y3="-1.416418"
                                 z3="-0.323532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.888117"
                                 y3="0.710221"
                                 z3="-0.623818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.889273"
                                 y3="-0.706807"
                                 z3="-0.623002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.435032"
                                 y3="3.003217"
                                 z3="-0.188349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.430184"
                                 y3="-3.009447"
                                 z3="-0.184959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.680651"
                                 y3="2.512256"
                                 z3="-0.314565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.68474"
                                 y3="-2.510451"
                                 z3="-0.311669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.807501"
                                 y3="1.257398"
                                 z3="-0.855252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.809546"
                                 y3="-1.252754"
                                 z3="-0.853806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="C12H4N2O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.27059999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H4N2O2S2/c13-5-17-11-9(15)7-3-1-2-4-8(7)10(16)12(11)18-6-14/h1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,17,18,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1,16.1/rA:22SSO1O1N1N1C3C3C3C3C3C3C3C3C3C3C2C2HHHH/rB:;;;;;;s7;s3s7;s4s8;s1s9;s2s10s11;s7;s8;s13;s14s15;s1s5;s2s6;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 3.206714 0.000000 3.070037 5.196140 0.000000 5.196154 3.069996 5.480671 0.000000 2.941899 5.847773 3.328673 7.398139 0.000000 5.847589 2.941905 7.398013 3.328503 7.964724 0.000000 4.246088 4.752904 2.416870 3.692780 5.277167 6.259021 0.000000 4.752925 4.246072 3.692773 2.416875 6.259179 5.277050 1.422330 0.000000 2.878788 4.215871 1.265780 4.220835 3.946082 6.255543 1.489840 2.535201 0.000000 4.215879 2.878768 4.220813 1.265781 6.255720 3.946025 2.535191 1.489840 2.958243 0.000000 1.842594 2.795315 2.408634 3.654254 3.885897 5.106261 2.552260 2.911005 1.503478 2.517287 0.000000 2.795320 1.842594 3.654238 2.408626 5.106417 3.885800 2.910986 2.552254 2.517276 1.503473 1.377936 0.000000 5.381003 6.168059 2.861365 4.870662 5.864383 7.547620 1.415564 2.456755 2.504215 3.828409 3.847893 4.325757 0.000000 6.168079 5.380988 4.870654 2.861372 7.547780 5.864288 2.456758 1.415564 3.828417 2.504223 4.325776 3.847890 2.834667 0.000000 6.657597 6.990520 4.270472 5.099343 7.217647 7.961078 2.446574 2.828639 3.802100 4.318320 4.997623 5.189287 1.410736 2.450915 0.000000 6.990539 6.657583 5.099333 4.270483 7.961219 7.217539 2.828641 2.446574 4.318323 3.802105 5.189302 4.997617 2.450915 1.410738 1.417029 0.000000 1.752575 4.727907 2.783078 6.379596 1.197614 7.023046 4.569331 5.425038 3.149800 5.263907 2.813428 4.025011 5.380627 6.781998 6.740154 7.345069 0.000000 4.727760 1.752570 6.379525 2.783016 7.023093 1.197613 5.424969 4.569305 5.263809 3.149811 4.024910 2.813378 6.781934 5.380628 7.345029 6.740146 6.012667 0.000000 5.428872 6.751210 2.521839 5.821302 5.453601 8.351317 2.164238 3.439167 2.684321 4.697229 4.172043 4.932223 1.094331 3.928775 2.191105 3.452284 5.140738 7.525067 0.000000 6.751227 5.428856 5.821291 2.521839 8.351489 5.453542 3.439168 2.164237 4.697237 2.684330 4.932241 4.172042 3.928775 1.094331 3.452286 2.191109 7.525145 5.140768 5.022709 0.000000 7.553479 8.068713 4.933130 6.171969 7.837299 9.022965 3.438287 3.923272 4.676975 5.412924 5.972685 6.255532 2.174218 3.441318 1.094638 2.180638 7.479768 8.428484 2.527944 4.358702 0.000000 8.068731 7.553464 6.171959 4.933139 9.023110 7.837206 3.923275 3.438285 5.412927 4.676981 6.255546 5.972680 3.441319 2.174217 2.180641 1.094637 8.428525 7.479774 4.358701 2.527947 2.510153 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H4N2O2S2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.339349"
                                 y3="-1.60323"
                                 z3="-0.478649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.339161"
                                 y3="1.603484"
                                 z3="-0.478799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.50974"
                                 y3="-2.740338"
                                 z3="-0.356984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.509973"
                                 y3="2.740332"
                                 z3="-0.356807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.133822"
                                 y3="-3.982337"
                                 z3="1.2396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.133387"
                                 y3="3.982387"
                                 z3="1.239713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.792479"
                                 y3="-0.711235"
                                 z3="-0.076658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.792554"
                                 y3="0.711095"
                                 z3="-0.076682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.527734"
                                 y3="-1.479137"
                                 z3="-0.250928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.527886"
                                 y3="1.479105"
                                 z3="-0.251034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.750724"
                                 y3="-0.688923"
                                 z3="-0.290322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.750643"
                                 y3="0.689013"
                                 z3="-0.290368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.009826"
                                 y3="-1.417462"
                                 z3="0.075431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.009968"
                                 y3="1.417205"
                                 z3="0.075407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.219424"
                                 y3="-0.708703"
                                 z3="0.232623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.219497"
                                 y3="0.708326"
                                 z3="0.23261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.109286"
                                 y3="-3.006279"
                                 z3="0.546066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.109027"
                                 y3="3.006388"
                                 z3="0.546092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.985115"
                                 y3="-2.511482"
                                 z3="0.067067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.985363"
                                 y3="2.511227"
                                 z3="0.06702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.160096"
                                 y3="-1.25531"
                                 z3="0.353406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.160222"
                                 y3="1.254843"
                                 z3="0.353384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="C12H4N2O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.27059999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H4N2O2S2/c13-5-17-11-9(15)7-3-1-2-4-8(7)10(16)12(11)18-6-14/h1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,17,18,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1,16.1/rA:22SSO1O1N1N1C3C3C3C3C3C3C3C3C3C3C2C2HHHH/rB:;;;;;;s7;s3s7;s4s8;s1s9;s2s10s11;s7;s8;s13;s14s15;s1s5;s2s6;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3911164 0.3415858 0.1926655</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= 7750 NPrTT= 39728 LenC2= 6721 LenP2D= 21845.</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= 204 RedAO= T EigKep= 2.04D-04 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 193 193 193 194 194 MxSgAt= 22 MxSgA2= 22.</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">-1514.14480736000</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1512.07476079436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.070046565635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1513.54322197530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.468461180938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.50645128718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.963229311884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.49837481933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.008076467858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.45644253612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.041932283203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.57300756776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116565031632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.57686607246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003858504703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.57710405404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000237981582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.57713557208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031518040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.57713967607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004103985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.57723673060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097054539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.57723696395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000233348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.57723664987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000314079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.57723700520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000355322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.57723702390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.57723702518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.57723702541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.57723702542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.57723702542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1514.57723702544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1514.57723703</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.509051874939e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.326142991444e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.921966507023e+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=223078183.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146218 IEndB=      146218 NGot=   939524096 MDV=   720753374</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753374 LenY=   720711317</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=  20910 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=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 939523668 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=222938889.</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= 20910 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 1.35D-14 1.45D-09 XBig12= 1.40D+03 2.05D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 1.35D-14 1.45D-09 XBig12= 7.78D+02 4.99D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 1.35D-14 1.45D-09 XBig12= 1.98D+00 2.83D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 1.35D-14 1.45D-09 XBig12= 2.85D-03 5.79D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 1.35D-14 1.45D-09 XBig12= 1.41D-06 1.35D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 5 Test12= 1.35D-14 1.45D-09 XBig12= 2.61D-10 1.84D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.35D-14 1.45D-09 XBig12= 7.68D-14 3.03D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 7 Test12= 1.35D-14 1.45D-09 XBig12= 4.10D-16 4.36D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 359 with 69 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 196.55 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">235.388 -0.006 268.905 -4.655 0.000 85.358</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">430.211 -0.035 773.324 -25.705 0.006 166.076</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">PT1375.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-16T11:34:29.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-88.18458 -88.18457 -18.80870 -18.80869 -14.04409 -14.04409 -10.04672 -10.04669 -10.01835 -10.01794 -9.98554 -9.98553 -9.97274 -9.97246 -9.95861 -9.95832 -9.95720 -9.95718 -7.78472 -7.78469 -5.80852 -5.80850 -5.80253 -5.80252 -5.79352 -5.79351 -1.00540 -1.00351 -0.86418 -0.86091 -0.84737 -0.82965 -0.78323 -0.76529 -0.73606 -0.72034 -0.66613 -0.62473 -0.60761 -0.56919 -0.53453 -0.52190 -0.50829 -0.47659 -0.46700 -0.45137 -0.44015 -0.42782 -0.41738 -0.41050 -0.40419 -0.40317 -0.38628 -0.37384 -0.36578 -0.35757 -0.35307 -0.35147 -0.33141 -0.32749 -0.32488 -0.32167 -0.31844 -0.28334 -0.27768 -0.26845 -0.26585 -0.25543 -0.25488</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="135">-0.18797 -0.11480 -0.10038 -0.09908 -0.07105 -0.06799 -0.04464 -0.03166 -0.02254 -0.02133 -0.00660 0.00083 0.03244 0.07002 0.08687 0.09813 0.10324 0.11870 0.13263 0.14202 0.16401 0.17613 0.17897 0.19867 0.20610 0.20744 0.22370 0.23157 0.23404 0.24854 0.25502 0.26325 0.26926 0.27975 0.28682 0.28903 0.29501 0.29610 0.31061 0.31519 0.32280 0.32716 0.33495 0.34083 0.34520 0.34936 0.36670 0.36834 0.37348 0.37957 0.38091 0.39724 0.41207 0.41747 0.43711 0.44181 0.45450 0.46579 0.46589 0.47890 0.49067 0.50265 0.50999 0.51315 0.52084 0.53796 0.54824 0.54926 0.56262 0.57143 0.58231 0.60197 0.60624 0.63016 0.64593 0.66032 0.66917 0.69181 0.70774 0.71288 0.75549 0.76049 0.78214 0.79074 0.79567 0.81902 0.84042 0.84423 0.85990 0.89567 0.89734 0.91790 0.93571 0.97109 0.97292 0.99110 1.00717 1.08364 1.08965 1.11034 1.14085 1.18341 1.20507 1.26935 1.29754 1.30167 1.43684 1.62110 1.70056 5.02350 5.04951 5.08075 5.10308 5.12181 5.24353 7.31862 7.46538 22.19349 22.40958 22.41317 22.43642 22.49257 22.53099 22.54749 22.58080 22.64353 22.65951 22.70426 22.73964 31.45264 31.45369 41.49083 41.52332 191.56297 191.73450</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">S S O O N N C C C C C C C C C C C C H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">0.395984 0.395976 -0.162462 -0.162470 0.045222 0.045224 0.286626 0.286599 0.155631 0.155658 -0.389088 -0.389070 -0.349235 -0.349236 -0.215943 -0.215939 -0.312130 -0.312133 0.294614 0.294614 0.250778 0.250778</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">S S O O N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.395984 0.395976 -0.162462 -0.162470 0.045222 0.045224 0.286626 0.286599 0.155631 0.155658 -0.389088 -0.389070 -0.054620 -0.054622 0.034835 0.034840 -0.312130 -0.312133</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">-1.94202589e+00 -1.31605570e-04 -7.89159919e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.35388424e+02 -6.25260732e-03 2.68905189e+02 -4.65472564e+00 -3.14111052e-05 8.53580242e+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">-8.0749 -3.5165 -1.9616 -0.0017 -0.0009 0.0019 21.7874 31.8060 45.5829</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="60">21.5718 31.8058 45.5790 46.3881 108.1636 110.7785 133.4248 162.5501 182.5345 212.3313 269.1115 269.9853 295.1780 312.0703 351.4325 363.5519 372.1487 396.0608 411.0651 434.4416 438.1963 474.7843 516.8099 535.8828 615.4057 620.3724 627.6190 687.5072 692.1402 715.5822 771.3806 804.0517 806.4702 836.8668 848.9024 933.2567 1000.6819 1018.8409 1020.1693 1075.8384 1077.0373 1118.7948 1177.4295 1235.7644 1265.9737 1286.1303 1403.7713 1439.2360 1471.8526 1522.3386 1547.9115 1554.3929 1594.1244 1604.5961 2113.3525 2113.5957 3146.0288 3158.5306 3168.0506 3178.3539</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">15.2873 14.1965 10.1010 12.0127 6.3550 13.9706 7.2794 8.4845 17.2253 9.4169 7.8258 9.3212 13.4657 14.2859 12.7232 12.5554 11.2171 10.2409 5.0819 5.7315 6.8360 13.2807 7.6995 6.8371 16.3410 14.4526 8.4920 6.7448 5.9821 3.1645 7.7114 10.9101 1.6360 4.1887 6.9395 1.5917 1.3956 1.3737 3.4809 2.8068 4.4596 2.4628 1.0690 2.2366 4.6995 1.9776 10.2697 2.3981 2.6653 10.0139 11.7032 10.3447 8.0654 6.7588 12.7526 12.7528 1.0869 1.0904 1.0951 1.1008</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0042 0.0085 0.0124 0.0152 0.0438 0.1010 0.0764 0.1321 0.3381 0.2501 0.3339 0.4003 0.6913 0.8197 0.9258 0.9777 0.9153 0.9465 0.5059 0.6374 0.7734 1.7639 1.2116 1.1568 3.6463 3.2772 1.9709 1.8783 1.6885 0.9547 2.7035 4.1557 0.6269 1.7284 2.9464 0.8168 0.8234 0.8401 2.1344 1.9141 3.0479 1.8163 0.8732 2.0124 4.4376 1.9274 11.9234 2.9267 3.4019 13.6733 16.5214 14.7262 12.0760 10.2530 33.5578 33.5659 6.3379 6.4094 6.4758 6.5519</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">0.0090 2.0597 6.1840 0.1042 0.3829 4.9276 0.0142 0.4258 4.2538 0.3434 0.2851 0.0058 2.3004 1.5452 0.5037 0.9158 18.5681 6.6116 4.2115 4.2658 0.7200 3.4168 0.8870 2.4165 0.3677 9.0453 7.7675 0.1114 0.0027 62.7947 40.9872 35.5869 35.6607 0.4894 4.4683 0.6243 3.0709 0.0209 11.4226 13.8616 25.5887 142.6655 5.6713 34.7888 396.4240 12.4717 0.8625 3.0255 8.5453 161.5938 49.4120 228.3470 2.0906 3.1909 7.7841 14.4242 3.1029 2.3021 0.1512 19.8438</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">16 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3960">0.07 0.12 0.26 -0.07 0.12 -0.26 0.06 0.03 0.23 -0.06 0.03 -0.23 -0.05 -0.29 -0.34 0.05 -0.30 0.34 0.02 0.02 0.06 -0.02 0.02 -0.06 0.03 0.03 0.14 -0.03 0.03 -0.14 0.03 0.06 0.08 -0.03 0.06 -0.08 0.03 0.01 0.13 -0.03 0.01 -0.13 0.02 -0.01 0.06 -0.02 -0.01 -0.06 -0.06 -0.12 -0.09 0.06 -0.12 0.09 0.06 0.01 0.22 -0.06 0.01 -0.22 0.03 -0.02 0.11 -0.03 -0.02 -0.11 -0.03 -0.03 -0.16 -0.03 0.03 -0.16 -0.01 0.00 -0.09 -0.01 0.00 -0.09 0.04 0.39 0.44 0.04 -0.39 0.44 0.00 0.00 -0.04 0.00 0.00 -0.04 -0.01 0.00 -0.09 -0.01 0.00 -0.09 -0.01 0.00 -0.13 -0.01 0.00 -0.13 0.00 0.00 0.02 0.00 0.00 0.02 0.01 0.00 0.07 0.01 0.00 0.07 0.05 0.21 0.18 0.05 -0.21 0.18 0.00 0.00 0.02 0.00 0.00 0.02 0.02 0.00 0.12 0.02 0.00 0.12 -0.05 0.01 -0.10 -0.05 -0.01 -0.10 -0.02 -0.02 0.33 -0.02 0.02 0.34 0.26 0.05 -0.01 0.27 -0.05 -0.01 -0.05 0.00 0.04 -0.05 0.00 0.04 -0.03 -0.01 0.16 -0.03 0.01 0.16 -0.04 0.00 0.05 -0.04 0.00 0.05 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                        x3="2.430184"
                        y3="-3.009447"
                        z3="-0.184959"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.680651"
                        y3="2.512256"
                        z3="-0.314565"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.68474"
                        y3="-2.510451"
                        z3="-0.311669"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.807501"
                        y3="1.257398"
                        z3="-0.855252"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.809546"
                        y3="-1.252754"
                        z3="-0.853806"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.27059999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H4N2O2S2/c13-5-17-11-9(15)7-3-1-2-4-8(7)10(16)12(11)18-6-14/h1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,17,18,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1,16.1/rA:22SSO1O1N1N1C3C3C3C3C3C3C3C3C3C3C2C2HHHH/rB:;;;;;;s7;s3s7;s4s8;s1s9;s2s10s11;s7;s8;s13;s14s15;s1s5;s2s6;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
