<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000239469</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.92876"
                        y3="-2.10539"
                        z3="-0.15393"/>
                  <atom elementType="S"
                        id="a2"
                        x3="3.30698"
                        y3="1.24371"
                        z3="-0.4312"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.25912"
                        y3="1.44459"
                        z3="0.2337"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.03571"
                        y3="-0.79079"
                        z3="0.11396"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.14208"
                        y3="-0.36085"
                        z3="-0.28471"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.82334"
                        y3="2.05683"
                        z3="-0.14729"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.07894"
                        y3="0.5791"
                        z3="-0.02177"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.20087"
                        y3="-0.52556"
                        z3="-0.15773"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.50962"
                        y3="1.87285"
                        z3="-0.02213"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.59829"
                        y3="0.92701"
                        z3="-0.27412"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.50312"
                        y3="0.30068"
                        z3="0.10834"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.46501"
                        y3="-3.23226"
                        z3="-0.34233"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.04531"
                        y3="-0.38914"
                        z3="-0.57613"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.14135"
                        y3="2.76912"
                        z3="0.08021"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.06957"
                        y3="-4.25607"
                        z3="-0.34808"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.18512"
                        y3="-3.1378"
                        z3="0.48032"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.00993"
                        y3="-3.06031"
                        z3="-1.27922"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.67114"
                        y3="-0.93668"
                        z3="-1.4524"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.8470"
                        y3="-1.01327"
                        z3="0.30634"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.13102"
                        y3="-0.25942"
                        z3="-0.67905"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.23071"
                        y3="1.24325"
                        z3="0.32193"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
               </bondArray>
               <formula concise="C7H8N2O2S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.2170999999999</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/C7H8N2O2S2/c1-12-5-4(6(10)11)3-8-7(9-5)13-2/h3,10H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,9,7,8,11,10,6,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,11.1/rA:21SSOO1N2N2C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;s1s5s7;s6s7;s2s5s6;s3s4s7;s1;s2;s9;s12;s12;s12;s13;s13;s13;s3;/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-15210.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=000239469.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">000239469</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">32 32 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 1 2 2 3 3 4 5 5 6 6 7 7 7 9 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">8 12 10 13 11 21 11 8 10 9 10 8 9 11 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.7394 1.8022 1.7449 1.7979 1.3769 0.9962 1.2145 1.359 1.3663 1.3514 1.3759 1.4177 1.4135 1.457 1.1013 1.0975 1.0974 1.0974 1.0989 1.0989 1.0983</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">8 10 11 8 9 8 8 9 1 1 5 6 6 7 2 2 5 3 3 4 1 1 1 15 15 16 2 2 2 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">1 2 3 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="32">12 13 21 10 10 9 11 11 5 7 7 7 14 14 5 6 6 4 7 7 15 16 17 16 17 17 18 19 20 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="32">104.1255 104.1559 112.0662 116.3268 116.8909 117.6266 117.7169 124.6565 121.5886 116.6354 121.776 121.4608 117.6205 120.9187 119.8256 114.2555 125.9189 120.3607 112.7107 126.9286 107.7686 112.0426 112.0428 108.7023 108.7 107.4982 112.146 112.1461 107.8333 107.2122 108.7069 108.7072</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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">12 12 8 8 8 13 13 10 10 10 21 21 10 10 8 8 10 10 9 9 9 9 11 11 8 8 11 11 8 8 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="32">8 8 12 12 12 10 10 13 13 13 11 11 8 8 10 10 9 9 10 10 8 8 8 8 9 9 9 9 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="32">5 7 15 16 17 5 6 18 19 20 4 7 1 7 2 6 7 14 2 5 1 5 1 5 6 14 6 14 3 4 3 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="32">0.0003 -179.998 -179.9682 60.4927 -60.4318 -0.0061 179.9936 60.3513 -60.3506 -179.9998 -0.0015 179.9981 179.9991 -0.0027 -179.9933 0.0071 0.0014 179.9986 179.9939 -0.0065 179.9966 -0.0017 -0.0029 179.9988 0.0024 -179.9947 -179.9982 0.0048 -179.9946 0.0049 0.0059 -179.9946</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>
                  </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">95</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">126</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5253 NPrTT= 25946 LenC2= 4762 LenP2D= 15504.</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= 162 RedAO= T EigKep= 1.34D-03 NBF= 162</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 7 out of a maximum of 95</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="57">0.00341 0.00398 0.01100 0.01197 0.01336 0.01704 0.01799 0.01829 0.01922 0.01997 0.02032 0.02123 0.02147 0.05951 0.08951 0.09950 0.10051 0.10431 0.10463 0.15605 0.16000 0.16001 0.16006 0.16013 0.16032 0.16270 0.20128 0.21994 0.23850 0.25000 0.25000 0.25000 0.25026 0.25358 0.26132 0.26354 0.26890 0.30740 0.33611 0.33708 0.33802 0.33843 0.33919 0.33973 0.34085 0.35284 0.38723 0.40564 0.42506 0.47942 0.48564 0.49660 0.51502 0.52197 0.54829 0.58381 0.95573</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.26359095D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00171365 0.00000368 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000240 0.00000090 0.00000090</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="85">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="85">3.42586 3.56655 3.41381 3.55387 2.65681 1.87907 2.37528 2.57689 2.56879 2.56311 2.59296 2.71354 2.69049 2.78099 2.06581 2.08113 2.07593 2.07590 2.07625 2.07624 2.08032 1.73911 1.76220 1.89522 2.05976 2.00845 2.02900 2.14117 2.11302 2.05669 2.12459 2.10190 2.15999 2.03944 2.08375 2.08919 1.98673 2.20727 2.12048 1.96281 2.19989 1.82588 1.92178 1.92104 1.93643 1.93666 1.92024 1.91713 1.91587 1.83831 1.92196 1.93439 1.93458 -0.00648 3.13430 -3.13149 1.07001 -1.04989 -0.00384 3.13715 1.06580 -1.04989 -3.13342 0.00078 3.14050 3.13955 -0.00124 3.13980 -0.00111 -0.00056 3.14126 -3.13894 0.00200 -3.13833 0.00242 0.00278 -3.13965 -0.00151 3.13985 3.14055 -0.00128 -3.13891 0.00071 0.00218 -3.14139</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="85">-0.00016 -0.00016 -0.00019 -0.00016 0.00025 -0.00005 0.00035 -0.00002 0.00003 -0.00009 0.00008 0.00005 -0.00009 0.00022 0.00001 0.00008 0.00003 0.00004 0.00007 0.00007 0.00008 0.00018 0.00001 0.00001 -0.00005 -0.00001 0.00006 -0.00007 0.00001 0.00008 -0.00006 -0.00002 -0.00001 0.00004 -0.00003 -0.00006 0.00004 0.00003 0.00034 -0.00013 -0.00021 0.00002 0.00005 0.00003 -0.00002 -0.00002 -0.00006 0.00005 0.00005 0.00002 -0.00006 -0.00003 -0.00003 0.00005 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00006 0.00006 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00007 -0.00005 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="85">0.00027 -0.00138 0.00035 -0.00121 0.00070 0.00004 0.00044 -0.00004 0.00002 0.00001 0.00000 -0.00009 -0.00010 0.00024 -0.00001 0.00016 0.00013 0.00014 0.00015 0.00015 0.00019 -0.00001 0.00006 -0.00038 -0.00015 -0.00011 0.00009 -0.00025 0.00017 0.00000 -0.00003 0.00003 -0.00002 0.00021 -0.00018 -0.00033 0.00017 0.00016 0.00046 -0.00005 -0.00043 0.00023 0.00061 0.00058 -0.00038 -0.00039 -0.00060 0.00055 0.00060 0.00024 -0.00046 -0.00043 -0.00044 0.00043 0.00032 -0.00024 -0.00024 -0.00028 -0.00001 -0.00004 -0.00043 -0.00059 -0.00052 -0.00088 0.00085 -0.00007 0.00004 0.00005 0.00008 -0.00002 0.00003 -0.00007 -0.00009 -0.00003 -0.00014 -0.00004 -0.00015 0.00013 0.00008 0.00014 0.00009 -0.00093 0.00089 -0.00095 0.00088</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="85">-0.00098 -0.00003 -0.00113 -0.00015 -0.00019 -0.00013 -0.00020 0.00004 0.00008 -0.00019 0.00011 0.00033 -0.00012 0.00038 0.00003 0.00006 0.00001 0.00002 0.00008 0.00008 0.00004 0.00059 0.00014 0.00048 0.00004 0.00011 0.00006 0.00019 -0.00025 0.00007 0.00005 -0.00012 0.00000 0.00002 -0.00002 0.00004 0.00004 -0.00008 0.00074 -0.00056 -0.00017 0.00010 0.00004 -0.00008 0.00004 0.00003 -0.00011 0.00010 0.00005 0.00008 -0.00018 -0.00003 -0.00001 0.00257 0.00195 0.00034 0.00022 0.00039 -0.00036 0.00061 0.00025 0.00038 0.00032 -0.00012 0.00006 -0.00034 0.00027 0.00059 -0.00051 -0.00009 -0.00014 -0.00064 0.00041 0.00064 0.00000 0.00063 0.00000 -0.00010 -0.00004 -0.00009 -0.00004 0.00032 0.00051 0.00032 0.00050</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="85">-0.00071 -0.00142 -0.00077 -0.00136 0.00051 -0.00010 0.00024 0.00000 0.00010 -0.00017 0.00011 0.00023 -0.00022 0.00062 0.00002 0.00022 0.00015 0.00016 0.00023 0.00023 0.00023 0.00058 0.00020 0.00010 -0.00011 0.00000 0.00014 -0.00006 -0.00008 0.00007 0.00002 -0.00009 -0.00002 0.00022 -0.00020 -0.00029 0.00020 0.00008 0.00120 -0.00061 -0.00059 0.00033 0.00065 0.00050 -0.00034 -0.00036 -0.00071 0.00065 0.00065 0.00032 -0.00064 -0.00046 -0.00045 0.00300 0.00226 0.00010 -0.00002 0.00012 -0.00037 0.00058 -0.00018 -0.00021 -0.00020 -0.00100 0.00091 -0.00040 0.00032 0.00065 -0.00043 -0.00011 -0.00011 -0.00070 0.00032 0.00061 -0.00014 0.00060 -0.00015 0.00004 0.00004 0.00005 0.00005 -0.00062 0.00140 -0.00063 0.00138</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="85">3.42515 3.56514 3.41303 3.55251 2.65732 1.87897 2.37553 2.57689 2.56889 2.56293 2.59306 2.71377 2.69027 2.78161 2.06583 2.08135 2.07607 2.07606 2.07648 2.07647 2.08055 1.73969 1.76240 1.89532 2.05965 2.00845 2.02914 2.14111 2.11293 2.05676 2.12461 2.10181 2.15997 2.03966 2.08356 2.08890 1.98694 2.20735 2.12169 1.96220 2.19929 1.82621 1.92243 1.92154 1.93609 1.93630 1.91953 1.91778 1.91652 1.83863 1.92131 1.93393 1.93413 -0.00348 3.13656 -3.13139 1.06999 -1.04978 -0.00421 3.13773 1.06562 -1.05010 -3.13362 -0.00022 3.14141 3.13914 -0.00092 3.14044 -0.00154 -0.00067 3.14115 -3.13964 0.00232 -3.13772 0.00228 0.00338 -3.13980 -0.00147 3.13988 3.14060 -0.00123 -3.13953 0.00211 0.00155 -3.14000</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">0.000351 0.000090 0.006312 0.001714</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.413265e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 1 2 2 3 3 4 5 5 6 6 7 7 7 9 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">8 12 10 13 11 21 11 8 10 9 10 8 9 11 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.8129 1.8873 1.8065 1.8806 1.4059 0.9944 1.2569 1.3636 1.3593 1.3563 1.3721 1.4359 1.4237 1.4716 1.0932 1.1013 1.0985 1.0985 1.0987 1.0987 1.1009</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001</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">8 10 11 8 9 8 8 9 1 1 5 6 6 7 2 2 5 3 3 4 1 1 1 15 15 16 2 2 2 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">1 2 3 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="32">12 13 21 10 10 9 11 11 5 7 7 7 14 14 5 6 6 4 7 7 15 16 17 16 17 17 18 19 20 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="32">99.6437 100.9669 108.5881 118.0155 115.0757 116.2531 122.6799 121.0669 117.8399 121.7302 120.43 123.7585 116.8512 119.3903 119.7016 113.8314 126.4671 121.4947 112.461 126.0442 104.6152 110.1099 110.0673 110.949 110.9625 110.0217 109.8434 109.7711 105.3275 110.12 110.8322 110.8431</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0002|-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 =    0.0001|-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|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">12 12 8 8 8 13 13 10 10 10 21 21 10 10 8 8 10 10 9 9 9 9 11 11 8 8 11 11 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">8 8 12 12 12 10 10 13 13 13 11 11 8 8 10 10 9 9 10 10 8 8 8 8 9 9 9 9 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="31">5 7 15 16 17 5 6 18 19 20 4 7 1 7 2 6 7 14 2 5 1 5 1 5 6 14 6 14 3 4 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="31">-0.3711 179.582 -179.421 61.3068 -60.1545 -0.2198 179.7457 61.066 -60.1542 -179.5319 0.0446 179.9375 179.8829 -0.0708 179.897 -0.0637 -0.0323 179.981 -179.848 0.1147 -179.813 0.1389 0.1595 -179.8886 -0.0865 179.8999 179.9405 -0.0731 -179.8466 0.0405 0.1246</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.928756"
                                 y3="-2.105387"
                                 z3="-0.153931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.306982"
                                 y3="1.243713"
                                 z3="-0.431198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.259117"
                                 y3="1.444588"
                                 z3="0.233696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.035711"
                                 y3="-0.790788"
                                 z3="0.113958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.142076"
                                 y3="-0.360847"
                                 z3="-0.284712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.823337"
                                 y3="2.056827"
                                 z3="-0.147289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.078943"
                                 y3="0.579098"
                                 z3="-0.02177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.200869"
                                 y3="-0.525561"
                                 z3="-0.157728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.509615"
                                 y3="1.872852"
                                 z3="-0.022131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.598291"
                                 y3="0.927009"
                                 z3="-0.274124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.50312"
                                 y3="0.300675"
                                 z3="0.108338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.465014"
                                 y3="-3.232263"
                                 z3="-0.342334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.045309"
                                 y3="-0.389144"
                                 z3="-0.576134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.141352"
                                 y3="2.769121"
                                 z3="0.080206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.069571"
                                 y3="-4.25607"
                                 z3="-0.348076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.185121"
                                 y3="-3.1378"
                                 z3="0.480323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.009934"
                                 y3="-3.060308"
                                 z3="-1.279217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.671137"
                                 y3="-0.936678"
                                 z3="-1.452398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.8470"
                                 y3="-1.013269"
                                 z3="0.306342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.131024"
                                 y3="-0.259418"
                                 z3="-0.679051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.230713"
                                 y3="1.24325"
                                 z3="0.32193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                        </bondArray>
                        <formula concise="C7H8N2O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.2170999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8N2O2S2/c1-12-5-4(6(10)11)3-8-7(9-5)13-2/h3,10H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,9,7,8,11,10,6,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,11.1/rA:21SSOO1N2N2C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;s1s5s7;s6s7;s2s5s6;s3s4s7;s1;s2;s9;s12;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9745473 0.4405180 0.3045361</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="162">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="162">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  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="162">0.74111 1.22724 0.97907 1.00570 1.10336 0.82187 1.79795 1.78957 1.80794 0.21032 0.21170 0.20921 0.70319 0.59427 0.82276 0.48793 0.24796 0.84865 0.74104 1.22735 0.97765 1.00731 1.09488 0.79963 1.79119 1.79684 1.80888 0.21139 0.21030 0.20906 0.61527 0.69202 0.83538 0.29413 0.44799 0.86402 1.13229 0.85946 0.94745 0.88149 1.02372 1.17523 1.27065 0.24234 0.39150 0.51487 1.13247 0.85917 0.97379 0.85140 1.24982 1.12422 1.03335 0.38689 0.23163 0.37444 1.15966 0.83036 0.87540 0.74356 1.00259 1.05749 0.89381 -0.00618 0.07877 0.30232 1.15973 0.83035 0.88693 0.73179 0.96004 1.11161 0.86331 -0.07913 0.21213 0.28497 1.17419 0.81403 0.74924 0.37607 0.89212 0.91779 0.85684 -0.03921 -0.22740 0.23968 1.17435 0.81384 0.75576 0.65812 0.89874 0.92409 0.77387 0.10070 0.02699 0.25569 1.17446 0.81399 0.77330 0.52574 0.88985 0.96554 0.71174 0.11603 0.17526 0.18274 1.17440 0.81416 0.77985 0.52845 0.90793 0.87525 0.78510 0.04495 0.29000 0.24266 1.17449 0.81382 0.80445 0.18372 0.91620 0.82491 0.76112 0.13280 0.07091 0.16367 1.17417 0.81433 0.72479 0.80594 0.89126 0.89508 0.96080 0.14884 0.20114 0.26119 1.17417 0.81435 0.72588 0.81134 0.92960 0.84602 0.96761 0.21232 0.12280 0.26472 0.50705 0.20517 0.50565 0.23753 0.50643 0.22197 0.50642 0.22199 0.50507 0.21627 0.50507 0.21626 0.50555 0.23806 0.46870 0.14363</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.8410 -2.0352 -0.1729</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2089</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-77.5588 -91.5073 -90.4632</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-15.3178 -2.1196 1.8141</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.9510 -4.9975 -3.9534 -15.3178 -2.1196 1.8141</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-66.1346 -27.4274 49.6853 -30.1043 17.7069 14.6380 -23.2228 3.3843 15.6541 0.7036</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2298.5818 -1386.4435 -155.4645 -299.8331 77.0441 -156.6956 -5.1278 142.9276 -18.2509 -769.4834 -499.9059 -278.0679 6.1382 51.7275 -47.7634</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.885132"
                                 y3="-2.276224"
                                 z3="-0.157934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.308959"
                                 y3="1.209696"
                                 z3="-0.441442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.274431"
                                 y3="1.63496"
                                 z3="0.244867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.245927"
                                 y3="-0.687527"
                                 z3="0.154406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.072623"
                                 y3="-0.376876"
                                 z3="-0.279095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.784007"
                                 y3="2.041631"
                                 z3="-0.155444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.157637"
                                 y3="0.550715"
                                 z3="-0.01373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.270982"
                                 y3="-0.570552"
                                 z3="-0.149864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.550822"
                                 y3="1.838611"
                                 z3="-0.026337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.536773"
                                 y3="0.900766"
                                 z3="-0.275938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.614234"
                                 y3="0.398906"
                                 z3="0.131159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.746919"
                                 y3="-3.198881"
                                 z3="-0.375107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.968028"
                                 y3="-0.547068"
                                 z3="-0.568598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.178338"
                                 y3="2.728316"
                                 z3="0.072103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.463314"
                                 y3="-4.26269"
                                 z3="-0.401754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.413865"
                                 y3="-2.99132"
                                 z3="0.472761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.228461"
                                 y3="-2.896863"
                                 z3="-1.315132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.543569"
                                 y3="-1.041534"
                                 z3="-1.453185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.707789"
                                 y3="-1.108276"
                                 z3="0.339399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.05964"
                                 y3="-0.442088"
                                 z3="-0.664812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.249843"
                                 y3="1.4659"
                                 z3="0.338377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                        </bondArray>
                        <formula concise="C7H8N2O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.2170999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8N2O2S2/c1-12-5-4(6(10)11)3-8-7(9-5)13-2/h3,10H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,9,7,8,11,10,6,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,11.1/rA:21SSOO1N2N2C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;s1s5s7;s6s7;s2s5s6;s3s4s7;s1;s2;s9;s12;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 5.460990 0.000000 4.600909 6.632714 0.000000 2.862669 6.849892 2.324423 0.000000 2.730386 2.746774 4.818600 4.351357 0.000000 4.629244 2.673817 4.098359 4.876954 2.438804 0.000000 2.843702 4.535160 2.392337 2.433612 2.430001 2.452120 0.000000 1.812888 4.008775 3.747106 2.992752 1.363630 2.817185 1.435942 0.000000 4.130490 3.932652 2.744644 3.698329 2.758232 1.356338 1.423748 2.428505 0.000000 3.996601 1.806508 4.894688 5.057874 1.359344 1.372133 2.729677 2.334235 2.302152 0.000000 3.198389 6.005786 1.405923 1.256946 3.789863 3.785330 1.471636 2.551402 2.520957 4.201006 0.000000 1.887339 5.099412 6.318358 4.746589 2.842361 5.245245 4.221066 2.827538 5.213646 4.176220 4.949518 0.000000 5.168345 1.880628 7.607641 7.251456 2.914815 4.124325 5.271191 4.259707 5.138630 2.844798 6.686606 4.176733 0.000000 5.018397 4.765058 2.370418 3.993705 3.851284 2.091438 2.179390 3.428571 1.093180 3.291337 2.737048 6.248062 6.133819 0.000000 2.413255 6.168166 7.012214 5.181658 3.935207 6.317276 5.093811 3.772866 6.196393 5.275360 5.611219 1.101286 5.110450 7.196786 0.000000 2.488880 4.698477 6.590488 5.207924 2.741724 5.110965 4.404010 3.014380 5.238065 3.965349 5.275974 1.098535 3.685451 6.292399 1.812375 0.000000 2.488287 4.685684 6.576250 5.202005 2.729101 5.092263 4.390092 3.002982 5.220302 3.949300 5.264994 1.098520 3.685659 6.273735 1.812510 1.799960 0.000000 4.776560 2.479255 7.518786 6.986196 2.815286 4.336499 5.168039 4.058482 5.205302 3.030788 6.519475 3.692919 1.098707 6.231748 4.579227 3.470818 2.970022 0.000000 4.765119 2.478259 7.502378 6.968890 2.803850 4.326117 5.152603 4.044644 5.191692 3.021291 6.502533 3.694307 1.098698 6.218128 4.585440 2.970813 3.476145 1.801327 0.000000 6.241898 2.417264 8.637036 8.349479 4.006162 4.970851 6.329621 5.356977 6.089870 3.790128 7.760746 5.126734 1.100860 7.036112 5.982676 4.591768 4.596387 1.810894 1.811007 0.000000 5.056787 7.603239 0.994361 2.383052 5.666193 5.090675 3.243961 4.496315 3.735598 5.846511 1.963831 6.872908 8.509292 3.331477 7.455091 7.208499 7.195805 8.380584 8.363629 9.555798 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9111997 0.4361069 0.2960758</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= 157 157 157 157 157 MxSgAt= 21 MxSgA2= 21.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5253 NPrTT= 25946 LenC2= 4742 LenP2D= 15387.</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= 162 RedAO= T EigKep= 1.37D-03 NBF= 162</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</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= 157 157 157 157 157 MxSgAt= 21 MxSgA2= 21.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.48595237607</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.45089485868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.035057517392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.69363064404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.242735785357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.62293197430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.070698669735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.76739534955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.144463375245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.77409194172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006696592179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.77470819116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000616249434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.77492244370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000214252539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.77493227007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009826369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.77513699094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000204720870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.77513670106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000289873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.77513705383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000352769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.77513728298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000229144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.77513729838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.77513730055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.77513730076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.77513730076</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">-1326.77513730077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-1326.77513730</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.323120388962e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.108524476123e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.470575928471e+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=89430766.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99268 IEndB=       99268 NGot=   939524096 MDV=   852258623</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   852258623 LenY=   852231938</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=  13203 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.30866344e-01 -8.00699313e-01 -6.80131969e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="21">16 16 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023676233 -0.031030945 0.000996909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016562709 0.033653875 -0.000218096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009972293 0.028456140 0.002249039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033196192 -0.055392892 0.000928353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005381399 0.000706664 -0.000493302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006442724 0.006869454 -0.000372993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004146659 0.004648731 0.000602463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012700034 0.011048484 -0.000752569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000436025 0.001210631 0.000109179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026134314 -0.008117838 0.002253340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012118055 0.052248173 0.001061129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031743605 -0.011951565 -0.003695717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007575525 -0.030715653 -0.002091782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002871638 -0.004505185 -0.000496312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004503373 -0.000541329 0.000432344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001641935 0.000529149 0.002492532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001127431 0.000727884 -0.002713927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001385435 0.000912643 -0.001864038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000973044 0.000724377 0.002179322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001591364 0.003501882 -0.000009953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004667151 -0.002982681 -0.000595920</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.055392892</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015112062</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.79712716133</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.79718607539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058914055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.79718584938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000226013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.79718650682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000657446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.79718659925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.79718664220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.79718664365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.79718664380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.79718664382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.79718664383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1326.79718664</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.322331227108e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.071093513378e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.452286759340e+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=89430766.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99268 IEndB=       99268 NGot=   939524096 MDV=   852258623</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   852258623 LenY=   852231938</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=  13203 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="162">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="162">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="162">-88.115523 -88.113980 -18.819426 -18.776708 -14.031094 -14.024080 -10.051052 -10.014479 -10.006268 -9.971802 -9.954022 -9.932593 -9.928384 -7.716013 -7.715068 -5.739124 -5.738208 -5.733296 -5.732506 -5.726307 -5.725114 -1.025695 -0.945541 -0.937401 -0.846971 -0.780856 -0.734131 -0.726734 -0.651195 -0.639054 -0.593048 -0.583553 -0.559270 -0.498444 -0.481018 -0.448785 -0.425540 -0.421714 -0.406832 -0.402013 -0.401353 -0.391280 -0.384703 -0.365668 -0.362990 -0.349957 -0.320506 -0.317793 -0.301490 -0.296180 -0.283355 -0.273776 -0.242019 -0.225417 -0.220645 -0.216459 -0.109302 -0.087707 -0.026285 -0.017955 0.001232 0.013835 0.030163 0.032232 0.072075 0.088628 0.116974 0.120233 0.132677 0.144139 0.156602 0.162044 0.171396 0.172591 0.184566 0.203818 0.215316 0.219386 0.221734 0.238661 0.254507 0.257381 0.265266 0.280312 0.290151 0.290915 0.316722 0.328965 0.343257 0.354527 0.358148 0.370655 0.378768 0.393460 0.398105 0.429741 0.444481 0.451255 0.454657 0.481136 0.497224 0.534494 0.537986 0.547751 0.580484 0.587200 0.595417 0.599232 0.624090 0.643055 0.648548 0.669290 0.679922 0.687166 0.713938 0.761410 0.781234 0.783924 0.802277 0.817031 0.846145 0.877472 0.897157 0.899495 0.969111 0.981918 0.998337 0.999533 1.039393 1.070432 1.079664 1.115669 1.140386 1.145846 1.179573 1.221860 1.284227 1.407300 1.429425 1.587661 1.718517 5.097082 5.105199 5.110056 5.138653 5.183610 5.241341 7.386184 7.479423 22.304677 22.422369 22.524008 22.527636 22.552695 22.578015 22.676606 31.494843 31.526202 41.451790 41.534952 191.635246 191.743586</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="162">121.095984 121.096024 29.116215 29.116970 22.044697 22.045488 15.956538 15.955935 15.955205 15.954256 15.953173 15.956179 15.956034 18.393496 18.392611 17.453638 17.452749 17.462588 17.461665 17.472562 17.472170 2.500077 2.826760 1.842450 2.088303 1.824365 1.999063 1.852703 1.675734 1.608706 1.974150 1.777143 2.074915 1.687163 1.663966 1.714992 1.194960 2.223147 1.266719 1.320417 1.411851 1.036455 1.185359 1.544770 1.579931 2.149462 1.874563 1.425801 1.964055 1.506024 2.310036 2.110825 2.448645 1.894546 1.975869 1.867511 1.938896 1.834222 2.226013 2.008192 2.117800 2.505465 2.402938 1.715240 2.187861 1.205628 1.376660 1.895334 1.011437 2.058108 1.548105 1.273126 1.788153 0.857203 1.615828 1.706661 1.975263 1.771846 1.151613 1.267169 1.516560 1.375144 1.385559 1.465388 1.798744 1.315779 1.587360 1.428462 2.169558 2.374204 2.097385 2.063100 1.496515 2.213017 2.460512 2.418947 2.234574 1.558467 2.928210 2.885312 2.184712 2.276377 2.561293 3.468852 2.696373 2.585419 2.576243 2.473719 2.732106 2.517239 2.570996 2.228399 2.224405 2.480113 2.267160 2.768765 2.312266 2.627852 2.637015 2.959136 2.942082 2.709047 2.891274 2.829660 2.901977 2.954236 2.578517 2.869488 2.895078 2.835663 2.729953 2.822846 2.566014 3.076417 2.692054 2.671175 3.005329 3.890888 4.206558 4.827741 5.184032 13.839360 13.838115 13.880639 13.879330 13.884691 13.868586 29.752952 29.807072 57.410404 57.399276 57.399405 57.393335 57.392474 57.402379 57.388395 80.071893 80.069074 105.853366 105.841282 495.206942 495.327178</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.322331227108D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT813S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Feb  4 20:46:17 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">S S O O N N C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">0.390192 0.375674 -0.439003 -0.217186 0.062208 0.038266 0.246639 -0.382147 -0.328645 -0.442743 0.153897 -0.877529 -0.868815 0.287781 0.256818 0.271601 0.271591 0.278664 0.278667 0.256393 0.387677</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="51">-14.02408 -10.05105 -10.01448 -10.00627 -9.97180 -9.95402 -9.93259 -9.92838 -7.71601 -7.71507 -5.73912 -5.73821 -5.73330 -5.73251 -5.72631 -5.72511 -1.02569 -0.94554 -0.93740 -0.84697 -0.78086 -0.73413 -0.72673 -0.65120 -0.63905 -0.59305 -0.58355 -0.55927 -0.49844 -0.48102 -0.44879 -0.42554 -0.42171 -0.40683 -0.40201 -0.40135 -0.39128 -0.38470 -0.36567 -0.36299 -0.34996 -0.32051 -0.31779 -0.30149 -0.29618 -0.28335 -0.27378 -0.24202 -0.22542 -0.22065 -0.21646</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="106">-0.10930 -0.08771 -0.02629 -0.01795 0.00123 0.01384 0.03016 0.03223 0.07208 0.08863 0.11697 0.12023 0.13268 0.14414 0.15660 0.16204 0.17140 0.17259 0.18457 0.20382 0.21532 0.21939 0.22173 0.23866 0.25451 0.25738 0.26527 0.28031 0.29015 0.29092 0.31672 0.32896 0.34326 0.35453 0.35815 0.37066 0.37877 0.39346 0.39810 0.42974 0.44448 0.45125 0.45466 0.48114 0.49722 0.53449 0.53799 0.54775 0.58048 0.58720 0.59542 0.59923 0.62409 0.64305 0.64855 0.66929 0.67992 0.68717 0.71394 0.76141 0.78123 0.78392 0.80228 0.81703 0.84614 0.87747 0.89716 0.89949 0.96911 0.98192 0.99834 0.99953 1.03939 1.07043 1.07966 1.11567 1.14039 1.14585 1.17957 1.22186 1.28423 1.40730 1.42942 1.58766 1.71852 5.09708 5.10520 5.11006 5.13865 5.18361 5.24134 7.38618 7.47942 22.30468 22.42237 22.52401 22.52764 22.55269 22.57801 22.67661 31.49484 31.52620 41.45179 41.53495 191.63525 191.74359</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="162">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="162">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="162">-88.11552 -88.11398 -18.81943 -18.77671 -14.03109 -14.02408 -10.05105 -10.01448 -10.00627 -9.97180 -9.95402 -9.93259 -9.92838 -7.71601 -7.71507 -5.73912 -5.73821 -5.73330 -5.73251 -5.72631 -5.72511 -1.02569 -0.94554 -0.93740 -0.84697 -0.78086 -0.73413 -0.72673 -0.65120 -0.63905 -0.59305 -0.58355 -0.55927 -0.49844 -0.48102 -0.44879 -0.42554 -0.42171 -0.40683 -0.40201 -0.40135 -0.39128 -0.38470 -0.36567 -0.36299 -0.34996 -0.32051 -0.31779 -0.30149 -0.29618 -0.28335 -0.27378 -0.24202 -0.22542 -0.22065 -0.21646 -0.10930 -0.08771 -0.02629 -0.01795 0.00123 0.01384 0.03016 0.03223 0.07208 0.08863 0.11697 0.12023 0.13268 0.14414 0.15660 0.16204 0.17140 0.17259 0.18457 0.20382 0.21532 0.21939 0.22173 0.23866 0.25451 0.25738 0.26527 0.28031 0.29015 0.29092 0.31672 0.32896 0.34326 0.35453 0.35815 0.37066 0.37877 0.39346 0.39810 0.42974 0.44448 0.45125 0.45466 0.48114 0.49722 0.53449 0.53799 0.54775 0.58048 0.58720 0.59542 0.59923 0.62409 0.64305 0.64855 0.66929 0.67992 0.68717 0.71394 0.76141 0.78123 0.78392 0.80228 0.81703 0.84614 0.87747 0.89716 0.89949 0.96911 0.98192 0.99834 0.99953 1.03939 1.07043 1.07966 1.11567 1.14039 1.14585 1.17957 1.22186 1.28423 1.40730 1.42942 1.58766 1.71852 5.09708 5.10520 5.11006 5.13865 5.18361 5.24134 7.38618 7.47942 22.30468 22.42237 22.52401 22.52764 22.55269 22.57801 22.67661 31.49484 31.52620 41.45179 41.53495 191.63525 191.74359</array>
                        <matrix cols="162"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
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                        </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="162">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</array>
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                               delimiter="|"
                               dictRef="x:label"
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                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="162">0.74112 1.22722 0.97939 1.00592 1.10225 0.84369 1.79593 1.78885 1.80862 0.21085 0.21223 0.20940 0.67309 0.57836 0.82739 0.49646 0.29845 0.87499 0.74109 1.22728 0.97854 1.00698 1.09661 0.83053 1.79030 1.79503 1.80919 0.21184 0.21102 0.20937 0.59873 0.66167 0.83422 0.32883 0.46942 0.89141 1.13235 0.85939 0.95181 0.89409 1.03599 1.13990 1.27123 0.26173 0.37761 0.51716 1.13256 0.85912 0.97714 0.86730 1.23407 1.10731 1.02642 0.38169 0.27260 0.38082 1.15965 0.83038 0.87503 0.73642 1.00474 1.06336 0.89070 -0.00772 0.07367 0.30696 1.15978 0.83028 0.89116 0.74373 0.95663 1.10860 0.85793 -0.07860 0.20304 0.28214 1.17424 0.81405 0.74963 0.39772 0.88668 0.90833 0.84690 -0.06001 -0.25883 0.24168 1.17445 0.81387 0.75072 0.69637 0.88287 0.90000 0.75714 0.11320 0.02579 0.24681 1.17447 0.81397 0.77498 0.52544 0.89050 0.96691 0.70812 0.10765 0.18324 0.18862 1.17444 0.81419 0.77581 0.54442 0.89308 0.87307 0.77579 0.05256 0.27809 0.23856 1.17460 0.81385 0.80235 0.24700 0.90613 0.80222 0.74307 0.13972 0.07086 0.17441 1.17428 0.81431 0.72692 0.81384 0.83267 0.89969 0.95957 0.14137 0.21267 0.25634 1.17428 0.81433 0.72738 0.81483 0.92815 0.80247 0.96316 0.21145 0.13359 0.25568 0.51003 0.19524 0.50551 0.24625 0.50579 0.22023 0.50569 0.22008 0.50572 0.21930 0.50563 0.21911 0.50553 0.24475 0.47102 0.13899</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">S S O O N N C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">0.325800 0.307951 -0.441247 -0.239021 0.066798 0.045314 0.299600 -0.361238 -0.333896 -0.420020 0.125793 -0.831669 -0.825308 0.294730 0.248246 0.273981 0.274235 0.274982 0.275253 0.249725 0.389992</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">4.81647204e-01 -7.39220203e-01 -8.04870425e-02</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">1.2242 -1.8789 -0.2046</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2519</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-17.4738 -1.9746 2.1407</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.2941 -3.7096 -3.5844 -17.4738 -1.9746 2.1407</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-58.7477 -20.4193 49.6233 -25.4615 25.0557 15.1509 -21.2940 5.6251 15.1697 0.5816</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2413.4173 -1440.2045 -158.8920 -278.7839 88.7950 -107.5559 -10.0049 149.5653 -24.2269 -769.5886 -510.7483 -288.8403 7.9206 51.4791 -30.7895</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1326.7971866</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.656E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.265E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.4229593,-2.7580174,-2.6649419,-12.991329,-1.4680344,1.5915756</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H8N2O2S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4816472 -0.7392202 -0.080487</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.88513155"
                        y3="-2.27622427"
                        z3="-0.1579337">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000222515 0.000107469 -0.000064304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000122708 -0.000217274 -0.000008787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000003414 0.000291108 0.000073887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000034919 -0.000422693 0.000082621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000017394 -0.000023319 -0.000040136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000135454 0.000041630 -0.000006622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000267229 0.000163399 0.000048269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000037462 -0.000226481 0.000040129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000077456 -0.000035356 -0.000000583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000190716 0.000038863 0.000008421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000297309 0.000101528 -0.000199736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000268941 0.000113622 0.000081066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000128069 0.000311847 0.000021411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000030595 -0.000014626 -0.000002165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003660 -0.000081859 0.000001329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000060023 -0.000001771 0.000000109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000049392 0.000004901 -0.000012871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000010799 -0.000075996 -0.000041336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003057 -0.000073132 0.000032720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000076660 -0.000017361 -0.000012594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000045166 0.000015500 -0.000000829</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="3.30895903"
                        y3="1.20969574"
                        z3="-0.44144208"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.27443124"
                        y3="1.63496042"
                        z3="0.24486743"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.2459273"
                        y3="-0.68752712"
                        z3="0.15440602"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.07262324"
                        y3="-0.37687618"
                        z3="-0.27909456"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.78400653"
                        y3="2.04163097"
                        z3="-0.15544437"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.15763703"
                        y3="0.55071509"
                        z3="-0.01373002"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.27098215"
                        y3="-0.57055231"
                        z3="-0.14986364"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.55082189"
                        y3="1.83861086"
                        z3="-0.02633707"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.53677306"
                        y3="0.90076629"
                        z3="-0.27593768"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.6142339"
                        y3="0.39890615"
                        z3="0.1311591"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.74691874"
                        y3="-3.19888145"
                        z3="-0.37510672"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.96802837"
                        y3="-0.54706827"
                        z3="-0.56859845"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.1783383"
                        y3="2.72831608"
                        z3="0.07210337"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.4633141"
                        y3="-4.26269005"
                        z3="-0.40175441"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.41386469"
                        y3="-2.99132015"
                        z3="0.47276092"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.22846092"
                        y3="-2.89686328"
                        z3="-1.315132"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.54356915"
                        y3="-1.04153428"
                        z3="-1.45318534"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.70778896"
                        y3="-1.10827557"
                        z3="0.33939856"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.05963988"
                        y3="-0.44208818"
                        z3="-0.66481192"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.24984331"
                        y3="1.4658995"
                        z3="0.33837655"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.2170999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H8N2O2S2/c1-12-5-4(6(10)11)3-8-7(9-5)13-2/h3,10H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,9,7,8,11,10,6,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,11.1/rA:21SSOO1N2N2C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;s1s5s7;s6s7;s2s5s6;s3s4s7;s1;s2;s9;s12;s12;s12;s13;s13;s13;s3;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000239469</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">57</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H8N2O2S2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.88513"
                        y3="-2.27622"
                        z3="-0.15793"/>
                  <atom elementType="S"
                        id="a2"
                        x3="3.30896"
                        y3="1.2097"
                        z3="-0.44144"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.27443"
                        y3="1.63496"
                        z3="0.24487"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.24593"
                        y3="-0.68753"
                        z3="0.15441"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.07262"
                        y3="-0.37688"
                        z3="-0.2791"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.78401"
                        y3="2.04163"
                        z3="-0.15544"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.15764"
                        y3="0.55072"
                        z3="-0.01373"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.27098"
                        y3="-0.57055"
                        z3="-0.14986"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.55082"
                        y3="1.83861"
                        z3="-0.02634"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.53677"
                        y3="0.90077"
                        z3="-0.27594"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.61423"
                        y3="0.39891"
                        z3="0.13116"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.74692"
                        y3="-3.19888"
                        z3="-0.37511"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.96803"
                        y3="-0.54707"
                        z3="-0.5686"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.17834"
                        y3="2.72832"
                        z3="0.0721"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.46331"
                        y3="-4.26269"
                        z3="-0.40175"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.41387"
                        y3="-2.99132"
                        z3="0.47276"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.22846"
                        y3="-2.89686"
                        z3="-1.31513"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.54357"
                        y3="-1.04153"
                        z3="-1.45319"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.70779"
                        y3="-1.10828"
                        z3="0.3394"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.05964"
                        y3="-0.44209"
                        z3="-0.66481"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.24984"
                        y3="1.4659"
                        z3="0.33838"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
               </bondArray>
               <formula concise="C7H8N2O2S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.2170999999999</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/C7H8N2O2S2/c1-12-5-4(6(10)11)3-8-7(9-5)13-2/h3,10H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,9,7,8,11,10,6,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,11.1/rA:21SSOO1N2N2C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;s1s5s7;s6s7;s2s5s6;s3s4s7;s1;s2;s9;s12;s12;s12;s13;s13;s13;s3;/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-15693.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=000239469-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">000239469</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">32 32 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000370 0.000128 0.028397 0.009985</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">-3.298331e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">969.6783802562</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">162</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">368</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">162</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.885132"
                                 y3="-2.276224"
                                 z3="-0.157934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.308959"
                                 y3="1.209696"
                                 z3="-0.441442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.274431"
                                 y3="1.63496"
                                 z3="0.244867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.245927"
                                 y3="-0.687527"
                                 z3="0.154406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.072623"
                                 y3="-0.376876"
                                 z3="-0.279095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.784007"
                                 y3="2.041631"
                                 z3="-0.155444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.157637"
                                 y3="0.550715"
                                 z3="-0.01373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.270982"
                                 y3="-0.570552"
                                 z3="-0.149864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.550822"
                                 y3="1.838611"
                                 z3="-0.026337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.536773"
                                 y3="0.900766"
                                 z3="-0.275938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.614234"
                                 y3="0.398906"
                                 z3="0.131159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.746919"
                                 y3="-3.198881"
                                 z3="-0.375107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.968028"
                                 y3="-0.547068"
                                 z3="-0.568598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.178338"
                                 y3="2.728316"
                                 z3="0.072103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.463314"
                                 y3="-4.26269"
                                 z3="-0.401754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.413865"
                                 y3="-2.99132"
                                 z3="0.472761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.228461"
                                 y3="-2.896863"
                                 z3="-1.315132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.543569"
                                 y3="-1.041534"
                                 z3="-1.453185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.707789"
                                 y3="-1.108276"
                                 z3="0.339399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.05964"
                                 y3="-0.442088"
                                 z3="-0.664812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.249843"
                                 y3="1.4659"
                                 z3="0.338377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                        </bondArray>
                        <formula concise="C7H8N2O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.2170999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8N2O2S2/c1-12-5-4(6(10)11)3-8-7(9-5)13-2/h3,10H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,9,7,8,11,10,6,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,11.1/rA:21SSOO1N2N2C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;s1s5s7;s6s7;s2s5s6;s3s4s7;s1;s2;s9;s12;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 5.460990 0.000000 4.600908 6.632714 0.000000 2.862668 6.849892 2.324423 0.000000 2.730386 2.746774 4.818599 4.351356 0.000000 4.629244 2.673816 4.098359 4.876954 2.438804 0.000000 2.843701 4.535160 2.392337 2.433612 2.430001 2.452120 0.000000 1.812888 4.008775 3.747106 2.992751 1.363630 2.817185 1.435942 0.000000 4.130490 3.932652 2.744644 3.698328 2.758232 1.356339 1.423748 2.428505 0.000000 3.996600 1.806508 4.894687 5.057874 1.359343 1.372133 2.729677 2.334234 2.302153 0.000000 3.198389 6.005786 1.405923 1.256946 3.789863 3.785331 1.471636 2.551402 2.520957 4.201006 0.000000 1.887340 5.099412 6.318358 4.746588 2.842361 5.245245 4.221066 2.827538 5.213645 4.176220 4.949518 0.000000 5.168345 1.880628 7.607640 7.251456 2.914815 4.124324 5.271190 4.259706 5.138630 2.844798 6.686606 4.176732 0.000000 5.018397 4.765057 2.370418 3.993705 3.851283 2.091438 2.179390 3.428570 1.093180 3.291337 2.737049 6.248062 6.133818 0.000000 2.413255 6.168167 7.012213 5.181657 3.935207 6.317276 5.093811 3.772867 6.196393 5.275360 5.611219 1.101286 5.110450 7.196786 0.000000 2.488880 4.698477 6.590487 5.207924 2.741724 5.110965 4.404010 3.014380 5.238065 3.965349 5.275974 1.098535 3.685450 6.292399 1.812376 0.000000 2.488288 4.685684 6.576249 5.202005 2.729101 5.092263 4.390092 3.002982 5.220302 3.949299 5.264993 1.098519 3.685658 6.273734 1.812510 1.799961 0.000000 4.776560 2.479254 7.518785 6.986195 2.815285 4.336499 5.168039 4.058481 5.205302 3.030787 6.519475 3.692919 1.098707 6.231748 4.579227 3.470817 2.970022 0.000000 4.765120 2.478260 7.502378 6.968889 2.803851 4.326117 5.152603 4.044644 5.191693 3.021291 6.502533 3.694306 1.098698 6.218129 4.585439 2.970813 3.476145 1.801327 0.000000 6.241898 2.417265 8.637036 8.349479 4.006162 4.970850 6.329621 5.356977 6.089870 3.790128 7.760746 5.126734 1.100861 7.036112 5.982676 4.591768 4.596387 1.810894 1.811007 0.000000 5.056787 7.603239 0.994361 2.383053 5.666193 5.090675 3.243961 4.496315 3.735597 5.846510 1.963831 6.872909 8.509292 3.331477 7.455091 7.208499 7.195805 8.380584 8.363629 9.555798 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H8N2O2S2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.17271"
                                 y3="2.127221"
                                 z3="0.001473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-3.210858"
                                 y3="-1.129579"
                                 z3="-0.001186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.375537"
                                 y3="-1.912074"
                                 z3="-0.001083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.463616"
                                 y3="0.410662"
                                 z3="0.007939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.887075"
                                 y3="0.334933"
                                 z3="0.000085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.718598"
                                 y3="-2.098036"
                                 z3="-0.006172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.305165"
                                 y3="-0.713394"
                                 z3="0.000378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.471209"
                                 y3="0.455557"
                                 z3="0.000934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.631457"
                                 y3="-1.967649"
                                 z3="-0.004174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.416914"
                                 y3="-0.916896"
                                 z3="-0.002774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.775009"
                                 y3="-0.640869"
                                 z3="0.003654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.420627"
                                 y3="3.138735"
                                 z3="-0.011502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.783492"
                                 y3="0.661702"
                                 z3="0.011609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.216694"
                                 y3="-2.890977"
                                 z3="-0.006464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.084044"
                                 y3="4.187268"
                                 z3="-0.022614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.010896"
                                 y3="2.925242"
                                 z3="0.890041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.008151"
                                 y3="2.905037"
                                 z3="-0.909804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.422312"
                                 y3="1.175164"
                                 z3="-0.890091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.405041"
                                 y3="1.166449"
                                 z3="0.911132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.883338"
                                 y3="0.615543"
                                 z3="0.021813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.36311"
                                 y3="-1.796099"
                                 z3="0.000405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                        </bondArray>
                        <formula concise="C7H8N2O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.2170999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8N2O2S2/c1-12-5-4(6(10)11)3-8-7(9-5)13-2/h3,10H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,9,7,8,11,10,6,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,11.1/rA:21SSOO1N2N2C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;s1s5s7;s6s7;s2s5s6;s3s4s7;s1;s2;s9;s12;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9111999 0.4361069 0.2960759</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= 5253 NPrTT= 25946 LenC2= 4742 LenP2D= 15387.</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= 162 RedAO= T EigKep= 1.37D-03 NBF= 162</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</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= 157 157 157 157 157 MxSgAt= 21 MxSgA2= 21.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.50471235949</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.41504794445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.089664415048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.68517385249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.270125908041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.50286496874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.182308883745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.76528411456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.262419145823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.79424397427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028959859705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.79660668688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002362712614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.79701412599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000407439109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.79703986849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025742498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.79704286035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002991861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.79717734307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000134482723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.79717704980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000293269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.79717752919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000479381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.79717768469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000155503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.79717771110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.79717771196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.79717771224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.79717771229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.79717771227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</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">-1326.79717771</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">1.322331295474e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.071093710567e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.452286857125e+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=89431030.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99532 IEndB=       99532 NGot=   939524096 MDV=   852258359</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   852258359 LenY=   852231674</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=  13203 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    21.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     22 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523720 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=89337949.</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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 0 Test12= 8.99D-15 1.52D-09 XBig12= 6.43D+02 1.92D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 63 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 1 Test12= 8.99D-15 1.52D-09 XBig12= 1.56D+02 2.86D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 2 Test12= 8.99D-15 1.52D-09 XBig12= 1.45D+00 1.82D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 3 Test12= 8.99D-15 1.52D-09 XBig12= 1.45D-03 3.75D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">53 vectors produced by pass 4 Test12= 8.99D-15 1.52D-09 XBig12= 7.86D-07 1.20D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 8.99D-15 1.52D-09 XBig12= 9.16D-11 8.18D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.99D-15 1.52D-09 XBig12= 1.04D-14 2.10D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.50D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 322 with 66 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 143.44 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">210.265 -2.355 162.461 0.031 0.083 57.583</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">433.953 32.619 357.548 0.325 0.476 88.123</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">PT812.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Feb  4 20:49:56 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-88.11552 -88.11398 -18.81943 -18.77671 -14.03109 -14.02408 -10.05105 -10.01448 -10.00627 -9.97180 -9.95402 -9.93259 -9.92839 -7.71602 -7.71506 -5.73912 -5.73820 -5.73330 -5.73250 -5.72631 -5.72511 -1.02570 -0.94554 -0.93740 -0.84697 -0.78086 -0.73413 -0.72673 -0.65119 -0.63905 -0.59305 -0.58355 -0.55927 -0.49844 -0.48102 -0.44878 -0.42554 -0.42172 -0.40683 -0.40201 -0.40135 -0.39128 -0.38470 -0.36566 -0.36299 -0.34996 -0.32050 -0.31779 -0.30149 -0.29618 -0.28336 -0.27378 -0.24202 -0.22542 -0.22065 -0.21646</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="106">-0.10930 -0.08771 -0.02629 -0.01795 0.00124 0.01384 0.03016 0.03223 0.07207 0.08863 0.11698 0.12024 0.13268 0.14414 0.15661 0.16205 0.17141 0.17260 0.18457 0.20384 0.21532 0.21940 0.22175 0.23870 0.25451 0.25742 0.26526 0.28034 0.29014 0.29094 0.31673 0.32899 0.34329 0.35454 0.35814 0.37067 0.37873 0.39347 0.39812 0.42975 0.44449 0.45133 0.45465 0.48115 0.49726 0.53450 0.53800 0.54775 0.58048 0.58718 0.59539 0.59926 0.62408 0.64307 0.64855 0.66930 0.67993 0.68719 0.71395 0.76139 0.78123 0.78391 0.80228 0.81703 0.84615 0.87745 0.89716 0.89953 0.96911 0.98196 0.99834 0.99954 1.03939 1.07044 1.07966 1.11576 1.14038 1.14585 1.17958 1.22187 1.28424 1.40734 1.42943 1.58766 1.71850 5.09708 5.10519 5.11008 5.13868 5.18362 5.24134 7.38618 7.47942 22.30468 22.42237 22.52401 22.52764 22.55269 22.57802 22.67661 31.49484 31.52620 41.45179 41.53495 191.63525 191.74359</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="21">S S O O N N C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="21">0.325741 0.307848 -0.441251 -0.239000 0.066757 0.045283 0.299619 -0.361000 -0.333925 -0.419974 0.125707 -0.831655 -0.825258 0.294743 0.248246 0.273974 0.274228 0.274967 0.275237 0.249712 0.390000</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">S S O O N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">0.325741 0.307848 -0.051251 -0.239000 0.066757 0.045283 0.299619 -0.361000 -0.039183 -0.419974 0.125707 -0.035207 -0.025342</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">-4.46486789e-01 7.65021934e-01 -8.56323503e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.10265451e+02 -2.35512785e+00 1.62461184e+02 3.08427051e-02 8.29856584e-02 5.75825736e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.6849 -5.3426 0.0022 0.0027 0.0028 2.3236 45.3718 57.5201 91.0282</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="57">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="57">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="57">45.3372 57.5158 91.0188 106.1654 115.2740 121.2157 131.5420 159.1617 174.8422 204.6538 258.3346 280.4524 315.5983 354.4987 395.3087 424.2536 510.7421 531.3960 568.0706 611.6420 638.3399 654.9278 666.5292 678.5888 713.2438 783.3836 806.1710 964.7832 968.3493 973.5591 979.1207 982.7962 992.8740 1075.8400 1160.4738 1184.9147 1247.3687 1269.2047 1331.5050 1334.5269 1348.3129 1376.7479 1431.8483 1437.7430 1438.9158 1447.5166 1456.7308 1523.4088 1628.8631 3024.3531 3025.1025 3148.3825 3149.8340 3155.1343 3157.5589 3176.0520 3535.4879</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="57">4.5225 6.2096 2.2018 1.4747 3.8768 3.9379 1.2168 7.5750 4.7927 3.4585 8.0793 5.8597 10.4955 7.5525 11.2404 3.4907 9.0054 6.6023 1.3982 4.3720 6.8817 6.7925 6.4170 8.5333 10.1944 7.7234 10.6967 1.4560 1.1881 4.7226 1.1806 1.4407 1.2885 3.2540 5.4121 2.3863 5.7307 10.0688 1.7343 1.2926 1.1655 2.9331 1.0537 1.0529 1.0549 2.6902 1.4712 5.7289 8.7102 1.0281 1.0281 1.1041 1.1040 1.1057 1.1055 1.0933 1.0644</array>
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                        <array dataType="xsd:double" id="a1.21" size="3">0.000208555 0.000114789 -0.000076222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000057438 -0.000231644 -0.000001826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003872 0.000272433 0.000067591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000040940 -0.000369608 0.000075287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005141 -0.000032595 -0.000063239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000212962 0.000067687 0.000018464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000266580 0.000168332 0.000067359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000025980 -0.000229709 0.000018316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000056390 -0.000074696 -0.000015840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000228033 0.000071664 0.000025066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000262568 0.000074480 -0.000217760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000250814 0.000097856 0.000092035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000188462 0.000346353 0.000024592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000060045 0.000001266 0.000016042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000622 -0.000081463 -0.000000642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000054307 0.000002523 0.000010443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000042665 -0.000015096 -0.000028970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000024184 -0.000069834 -0.000039430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000029046 -0.000117247 0.000024410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000071419 -0.000018774 -0.000004200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000040948 0.000023282 0.000008526</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="3.308959"
                        y3="1.209696"
                        z3="-0.441442"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.274431"
                        y3="1.63496"
                        z3="0.244867"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.245927"
                        y3="-0.687527"
                        z3="0.154406"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.072623"
                        y3="-0.376876"
                        z3="-0.279095"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.784007"
                        y3="2.041631"
                        z3="-0.155444"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.157637"
                        y3="0.550715"
                        z3="-0.01373"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.270982"
                        y3="-0.570552"
                        z3="-0.149864"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.550822"
                        y3="1.838611"
                        z3="-0.026337"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.536773"
                        y3="0.900766"
                        z3="-0.275938"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.614234"
                        y3="0.398906"
                        z3="0.131159"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.746919"
                        y3="-3.198881"
                        z3="-0.375107"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.968028"
                        y3="-0.547068"
                        z3="-0.568598"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.178338"
                        y3="2.728316"
                        z3="0.072103"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.463314"
                        y3="-4.26269"
                        z3="-0.401754"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.413865"
                        y3="-2.99132"
                        z3="0.472761"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.228461"
                        y3="-2.896863"
                        z3="-1.315132"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.543569"
                        y3="-1.041534"
                        z3="-1.453185"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.707789"
                        y3="-1.108276"
                        z3="0.339399"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.05964"
                        y3="-0.442088"
                        z3="-0.664812"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.249843"
                        y3="1.4659"
                        z3="0.338377"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.2170999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H8N2O2S2/c1-12-5-4(6(10)11)3-8-7(9-5)13-2/h3,10H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,9,7,8,11,10,6,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,11.1/rA:21SSOO1N2N2C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;s1s5s7;s6s7;s2s5s6;s3s4s7;s1;s2;s9;s12;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
