<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210835</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.06188"
                        y3="-1.50967"
                        z3="-0.02072"/>
                  <atom elementType="S"
                        id="a2"
                        x3="2.65165"
                        y3="-0.79225"
                        z3="1.35876"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.0798"
                        y3="-2.37735"
                        z3="1.14336"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.06785"
                        y3="-2.08591"
                        z3="-1.33581"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.52068"
                        y3="0.65246"
                        z3="-0.40652"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.46037"
                        y3="0.6383"
                        z3="0.91244"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.40604"
                        y3="-0.43513"
                        z3="0.04681"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.34937"
                        y3="-0.47098"
                        z3="0.25196"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.65198"
                        y3="0.45368"
                        z3="-1.00497"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.26498"
                        y3="-0.47165"
                        z3="1.15187"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.75527"
                        y3="1.31153"
                        z3="-0.94952"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.36709"
                        y3="0.38453"
                        z3="1.20809"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.74722"
                        y3="1.27744"
                        z3="-0.01381"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.61083"
                        y3="1.27599"
                        z3="0.15624"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.14284"
                        y3="2.55912"
                        z3="-0.64248"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.98285"
                        y3="0.48395"
                        z3="-1.87237"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.07538"
                        y3="-1.17567"
                        z3="1.97172"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.9468"
                        y3="2.00403"
                        z3="-1.76801"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.03617"
                        y3="0.35649"
                        z3="2.06692"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.47222"
                        y3="1.94428"
                        z3="0.19941"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.37492"
                        y3="3.33402"
                        z3="-0.48504"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.0949"
                        y3="2.93853"
                        z3="-0.23613"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.26598"
                        y3="2.44226"
                        z3="-1.73257"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
               </bondArray>
               <formula concise="C9H8N2O2S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.23849999999987</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/C9H8N2O2S2/c1-7-10-9(14-11-7)15(12,13)8-5-3-2-4-6-8/h2-6H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,11,12,9,10,13,7,8,5,6,3,4,2,1/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.1,13.1/rA:23SSO1O1N2N2C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;s1;;s2;s1;s1s2s5;s7;s7;s9;s10;s5s6;s11s12;s13;s9;s10;s11;s12;s14;s15;s15;s15;/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-6607.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=000210835.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">000210835</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">32 32 16 16 14 14 12 12 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="23">31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="23">0 0 0 0 2 2 0 0 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="23">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 1 1 2 2 5 5 6 7 7 9 9 10 10 11 11 12 12 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">3 4 7 8 6 8 8 13 13 9 10 11 16 12 17 14 18 14 19 15 20 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.452 1.4417 1.7222 1.7734 1.7028 1.739 1.3134 1.4315 1.3323 1.3988 1.4001 1.3987 1.0959 1.3967 1.0972 1.3986 1.0891 1.4002 1.0891 1.4814 1.0911 1.1023 1.1025 1.1032</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">3 3 3 4 4 7 6 8 2 1 1 9 1 1 2 7 7 11 7 7 12 9 9 14 10 10 14 5 5 6 11 11 12 13 13 13 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">1 1 1 1 1 1 2 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">4 7 8 7 8 8 8 13 13 9 10 10 2 5 5 11 16 16 12 17 17 14 18 18 14 19 19 6 15 15 12 20 20 21 22 23 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="39">119.5768 109.3769 103.6837 110.8178 107.6235 104.4563 91.9277 110.3441 109.3305 120.2774 119.5707 120.1436 125.8455 121.8505 112.2985 119.9073 120.3527 119.7398 119.991 120.0332 119.9752 119.8885 119.9286 120.1829 119.8281 120.0485 120.1232 116.0984 119.3496 124.5518 120.2411 119.9123 119.8466 111.1965 111.8361 110.9461 107.8817 107.0596 107.7131</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">3 3 4 4 8 8 3 3 4 4 7 7 8 6 6 13 13 8 8 2 2 1 1 10 10 1 1 9 9 7 7 16 16 7 7 17 17 9 9 18 18 10 10 19 19 5 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">7 7 7 7 7 7 8 8 8 8 8 8 6 8 8 8 8 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="51">9 10 9 10 9 10 2 5 2 5 2 5 13 1 5 1 2 6 15 5 15 11 16 11 16 12 17 12 17 14 18 14 18 14 19 14 19 12 20 12 20 11 20 11 20 21 22 23 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="51">-176.392 2.5593 -42.4846 136.4668 73.1429 -107.9057 17.7876 -163.1435 -109.8286 69.2403 132.3325 -48.5986 0.0658 178.9206 -0.2246 -178.8804 0.3039 -0.2667 179.6236 0.0957 -179.7883 179.2163 -0.95 0.271 -179.8953 -179.2175 0.5081 -0.2647 179.4609 -0.1339 179.9697 -179.9686 0.135 0.1209 179.9627 -179.6049 0.237 -0.0093 -179.9345 179.8868 -0.0384 0.0158 179.9411 -179.826 0.0993 58.2171 178.8931 -60.8192 -121.9024 -1.2265 119.0612</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">124</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 6555 NPrTT= 32722 LenC2= 5901 LenP2D= 19034.</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= 182 RedAO= T EigKep= 9.41D-04 NBF= 182</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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 12 out of a maximum of 124</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="63">0.00219 0.00390 0.01016 0.01404 0.01788 0.01862 0.02081 0.02098 0.02105 0.02107 0.02108 0.02109 0.02117 0.02329 0.03930 0.05159 0.07516 0.07557 0.09932 0.10535 0.12648 0.15014 0.15850 0.15970 0.15995 0.15999 0.16002 0.16028 0.16211 0.16867 0.18286 0.21328 0.21994 0.22064 0.23290 0.24025 0.24892 0.25112 0.25280 0.26644 0.28720 0.29770 0.32926 0.33343 0.33415 0.33461 0.33999 0.34133 0.34466 0.34767 0.34919 0.35142 0.40767 0.41537 0.41915 0.45367 0.45726 0.45825 0.50289 0.56268 0.56832 0.65115 0.96154</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.03064652D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00190685 0.00000166 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000122 0.00000008 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="114">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="114">3.09188 3.07376 3.57777 3.60953 3.42590 3.41861 2.47713 2.67329 2.55659 2.65206 2.65185 2.67272 2.06848 2.67326 2.06951 2.67513 2.06877 2.67450 2.06880 2.83359 2.06982 2.08653 2.07845 2.08650 2.14638 1.89753 1.79172 1.89981 1.89211 1.80480 1.53012 1.91510 1.89256 2.05399 2.05151 2.17649 2.10825 2.16007 2.01423 2.04392 2.10821 2.13096 2.04452 2.10622 2.13224 2.09733 2.08805 2.09779 2.09668 2.08804 2.09844 2.07276 2.10510 2.10533 2.10722 2.08821 2.08771 1.92475 1.92240 1.92279 1.90839 1.87694 1.90792 -2.83315 0.25832 -0.45421 2.63727 1.55495 -1.63676 0.05511 -3.12637 -2.24015 0.86156 2.02838 -1.15309 -0.00377 3.10902 0.00414 -3.10682 -0.00316 -0.00007 3.13953 0.00311 -3.13650 3.10949 -0.01742 0.02195 -3.10496 -3.10860 0.01121 -0.02099 3.09882 -0.00740 3.13881 3.11931 -0.01767 0.00548 3.13979 -3.11398 0.02033 -0.00663 -3.13810 3.13032 -0.00115 0.00763 3.13910 -3.12664 0.00482 1.02974 3.13766 -1.03944 -2.11388 -0.00596 2.10012</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="114">-0.00002 0.00018 0.00001 0.00000 -0.00003 -0.00005 0.00003 0.00006 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00002 0.00000 0.00002 0.00001 0.00003 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00003 0.00000 -0.00001 -0.00003 0.00001 -0.00004 0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00005 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 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 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="114">-0.00001 0.00008 0.00016 0.00027 -0.00008 -0.00005 -0.00018 0.00003 -0.00004 -0.00008 -0.00006 0.00007 -0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00013 0.00001 0.00000 0.00002 0.00001 -0.00005 0.00017 0.00009 0.00013 -0.00022 -0.00016 -0.00006 0.00006 0.00010 -0.00010 -0.00005 0.00016 0.00008 -0.00013 0.00004 -0.00008 0.00012 -0.00004 -0.00008 0.00010 -0.00003 -0.00002 0.00004 -0.00002 -0.00002 0.00005 -0.00003 -0.00013 0.00000 0.00013 0.00005 -0.00002 -0.00003 0.00011 0.00005 0.00005 -0.00010 0.00001 -0.00012 -0.00042 -0.00018 -0.00023 0.00001 -0.00051 -0.00027 0.00135 0.00119 0.00148 0.00132 0.00151 0.00135 0.00015 -0.00010 0.00006 -0.00009 -0.00024 0.00039 0.00028 -0.00034 -0.00023 0.00007 0.00012 -0.00018 -0.00014 0.00000 -0.00024 0.00025 0.00001 0.00011 0.00010 0.00006 0.00006 -0.00025 -0.00017 -0.00001 0.00007 -0.00012 0.00003 -0.00011 0.00003 0.00019 0.00005 0.00011 -0.00003 0.00008 0.00006 -0.00002 -0.00003 -0.00006 -0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="114">-0.00001 0.00018 0.00003 -0.00005 -0.00009 -0.00013 0.00010 0.00019 -0.00002 0.00004 0.00004 0.00002 0.00000 0.00001 0.00000 0.00003 0.00001 0.00005 0.00001 -0.00005 0.00001 0.00002 0.00001 0.00000 -0.00007 0.00013 0.00013 -0.00014 0.00001 -0.00004 0.00008 -0.00011 -0.00003 -0.00011 0.00010 0.00000 0.00004 -0.00007 0.00002 0.00000 -0.00005 0.00006 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00008 0.00005 0.00000 0.00002 -0.00002 0.00002 0.00005 -0.00005 -0.00001 -0.00002 0.00001 0.00121 0.00115 0.00110 0.00104 0.00103 0.00098 0.00065 0.00030 0.00064 0.00030 0.00082 0.00047 -0.00007 -0.00020 0.00012 0.00020 -0.00013 0.00007 0.00046 0.00002 -0.00037 0.00014 0.00006 0.00020 0.00011 -0.00022 0.00001 -0.00029 -0.00005 -0.00010 -0.00010 -0.00001 -0.00002 0.00027 0.00020 0.00003 -0.00004 0.00010 -0.00006 0.00010 -0.00005 -0.00019 -0.00003 -0.00012 0.00004 -0.00011 -0.00007 -0.00006 0.00029 0.00033 0.00034</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="114">-0.00002 0.00025 0.00019 0.00022 -0.00016 -0.00018 -0.00009 0.00022 -0.00005 -0.00005 -0.00002 0.00009 -0.00002 0.00005 -0.00002 0.00000 0.00001 0.00004 0.00001 -0.00018 0.00002 0.00002 0.00003 0.00000 -0.00012 0.00029 0.00022 -0.00001 -0.00021 -0.00020 0.00002 -0.00005 0.00007 -0.00021 0.00006 0.00016 0.00012 -0.00020 0.00007 -0.00008 0.00007 0.00001 -0.00009 0.00014 -0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00005 -0.00004 -0.00010 -0.00008 0.00019 0.00005 0.00000 -0.00005 0.00012 0.00010 0.00000 -0.00011 -0.00002 -0.00011 0.00079 0.00097 0.00087 0.00105 0.00052 0.00071 0.00200 0.00149 0.00212 0.00161 0.00233 0.00182 0.00008 -0.00029 0.00018 0.00011 -0.00037 0.00046 0.00074 -0.00032 -0.00060 0.00021 0.00017 0.00002 -0.00002 -0.00022 -0.00023 -0.00004 -0.00004 0.00001 0.00000 0.00005 0.00004 0.00002 0.00003 0.00003 0.00003 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00003 -0.00002 -0.00009 0.00026 0.00027 0.00020</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="114">3.09187 3.07402 3.57796 3.60974 3.42574 3.41843 2.47704 2.67351 2.55653 2.65201 2.65183 2.67281 2.06847 2.67331 2.06949 2.67513 2.06877 2.67454 2.06881 2.83341 2.06985 2.08655 2.07848 2.08650 2.14626 1.89783 1.79194 1.89980 1.89190 1.80460 1.53014 1.91505 1.89262 2.05378 2.05156 2.17665 2.10837 2.15987 2.01430 2.04384 2.10828 2.13097 2.04442 2.10636 2.13219 2.09731 2.08807 2.09779 2.09667 2.08809 2.09840 2.07265 2.10501 2.10551 2.10727 2.08821 2.08766 1.92488 1.92251 1.92279 1.90828 1.87693 1.90781 -2.83236 0.25930 -0.45334 2.63832 1.55547 -1.63606 0.05710 -3.12488 -2.23803 0.86317 2.03071 -1.15128 -0.00369 3.10873 0.00432 -3.10671 -0.00353 0.00039 3.14027 0.00279 -3.13709 3.10970 -0.01725 0.02197 -3.10498 -3.10882 0.01098 -0.02103 3.09877 -0.00739 3.13881 3.11936 -0.01763 0.00550 3.13983 -3.11396 0.02037 -0.00665 -3.13813 3.13031 -0.00117 0.00763 3.13911 -3.12665 0.00483 1.02971 3.13765 -1.03953 -2.11362 -0.00568 2.10032</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">0.000184 0.000023 0.006912 0.001907</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">-1.588835e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 1 1 2 2 5 5 6 7 7 9 9 10 10 11 11 12 12 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">3 4 7 8 6 8 8 13 13 9 10 11 16 12 17 14 18 14 19 15 20 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.6362 1.6266 1.8933 1.9101 1.8129 1.809 1.3108 1.4146 1.3529 1.4034 1.4033 1.4143 1.0946 1.4146 1.0951 1.4156 1.0947 1.4153 1.0948 1.4995 1.0953 1.1041 1.0999 1.1041</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">3 3 3 4 4 7 6 8 2 1 1 9 1 1 2 7 7 11 7 7 12 9 9 14 10 10 14 5 5 6 11 11 12 13 13 13 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">1 1 1 1 1 1 2 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">4 7 8 7 8 8 8 13 13 9 10 10 2 5 5 11 16 16 12 17 17 14 18 18 14 19 19 6 15 15 12 20 20 21 22 23 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="39">122.9787 108.7207 102.658 108.8512 108.4101 103.4074 87.6695 109.727 108.4355 117.6852 117.5426 124.7034 120.794 123.763 115.407 117.1082 120.7914 122.0949 117.1421 120.6775 122.1681 120.1682 119.6367 120.1945 120.1311 119.6358 120.2318 118.7604 120.6133 120.6263 120.7348 119.6455 119.6172 110.2802 110.1457 110.1676 109.3425 107.5408 109.3158</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">3 3 4 4 8 8 3 3 4 4 7 7 8 6 6 13 13 8 8 2 2 1 1 10 10 1 1 9 9 7 7 16 16 7 7 17 17 9 9 18 18 10 10 19 19 5 5 5 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">7 7 7 7 7 7 8 8 8 8 8 8 6 8 8 8 8 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="50">9 10 9 10 9 10 2 5 2 5 2 5 13 1 5 1 2 6 15 5 15 11 16 11 16 12 17 12 17 14 18 14 18 14 19 14 19 12 20 12 20 11 20 11 20 21 22 23 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="50">-162.3278 14.8008 -26.0241 151.1045 89.0919 -93.7795 3.1573 -179.1278 -128.3514 49.3635 116.2177 -66.0674 -0.2159 178.1339 0.2369 -178.0079 -0.181 -0.0041 179.8818 0.178 -179.7079 178.1604 -0.9982 1.2575 -177.9011 -178.1098 0.6422 -1.2028 177.5491 -0.4238 179.8407 178.7231 -1.0125 0.3138 179.8969 -178.4182 1.165 -0.3801 -179.7998 179.354 -0.0657 0.4372 179.8571 -179.1434 0.2764 58.9997 179.7749 -59.5557 -121.1165 -0.3413</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.061881"
                                 y3="-1.509669"
                                 z3="-0.020718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.651646"
                                 y3="-0.792247"
                                 z3="1.358757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.079804"
                                 y3="-2.377346"
                                 z3="1.14336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.067854"
                                 y3="-2.085907"
                                 z3="-1.335814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.520683"
                                 y3="0.652463"
                                 z3="-0.406524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.460373"
                                 y3="0.638296"
                                 z3="0.912439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.406042"
                                 y3="-0.43513"
                                 z3="0.046811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.349373"
                                 y3="-0.470982"
                                 z3="0.251955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.651977"
                                 y3="0.453681"
                                 z3="-1.004968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.264984"
                                 y3="-0.471651"
                                 z3="1.151865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.755265"
                                 y3="1.311533"
                                 z3="-0.949524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.367088"
                                 y3="0.384528"
                                 z3="1.208088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.747218"
                                 y3="1.277443"
                                 z3="-0.01381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.610832"
                                 y3="1.275988"
                                 z3="0.156243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.14284"
                                 y3="2.559124"
                                 z3="-0.642482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.982849"
                                 y3="0.483947"
                                 z3="-1.872372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.075375"
                                 y3="-1.175672"
                                 z3="1.971723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.946795"
                                 y3="2.004034"
                                 z3="-1.768006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.036165"
                                 y3="0.356488"
                                 z3="2.066921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.472224"
                                 y3="1.944275"
                                 z3="0.199406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.374916"
                                 y3="3.334018"
                                 z3="-0.485041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.0949"
                                 y3="2.938528"
                                 z3="-0.236134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.265979"
                                 y3="2.442258"
                                 z3="-1.732574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                        </bondArray>
                        <formula concise="C9H8N2O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.23849999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H8N2O2S2/c1-7-10-9(14-11-7)15(12,13)8-5-3-2-4-6-8/h2-6H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,11,12,9,10,13,7,8,5,6,3,4,2,1/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.1,13.1/rA:23SSO1O1N2N2C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;s1;;s2;s1;s1s2s5;s7;s7;s9;s10;s5s6;s11s12;s13;s9;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 3.127439 0.000000 1.451986 3.165399 0.000000 1.441651 3.950981 2.500609 0.000000 2.707059 2.546072 3.760777 3.236196 0.000000 4.229753 1.702848 4.656208 4.897459 2.345690 0.000000 1.722197 4.279435 2.594905 2.609423 3.155010 5.058018 0.000000 1.773375 1.739005 2.543889 2.602169 1.313419 2.474481 2.763274 0.000000 2.711438 5.065639 3.886098 3.084929 3.234721 5.463209 1.398824 3.382744 0.000000 2.702979 4.931413 2.899441 3.773129 4.245407 5.836867 1.400093 3.724703 2.425685 0.000000 4.009511 6.244096 5.014587 4.434165 4.360385 6.523366 2.421553 4.633461 1.398652 2.799278 0.000000 4.002791 6.134546 4.293993 4.936934 5.154519 6.838569 2.422004 4.887851 2.800715 1.396724 2.426717 0.000000 3.957155 2.485295 4.763253 4.498756 1.431507 1.332305 4.492900 2.254239 4.584091 5.435099 5.581581 6.298815 0.000000 4.515114 6.703899 5.175849 5.202048 5.199802 7.140058 2.793027 5.259724 2.421097 2.420085 1.398563 1.400175 6.360324 0.000000 5.216503 3.934198 6.159822 5.613605 2.514443 2.491623 5.489354 3.632917 5.249243 6.453669 6.036423 7.108631 1.481368 6.920729 0.000000 2.872509 5.027765 4.254072 2.827724 2.905990 5.246067 2.169576 3.296045 1.095919 3.420972 2.162870 3.896628 4.242321 3.413049 4.779153 0.000000 2.852286 4.781994 2.472349 4.044967 4.682923 5.920901 2.168339 3.896548 3.419758 1.097162 3.896424 2.164690 5.763464 3.415294 6.929108 4.327241 0.000000 4.870508 6.995597 5.991008 5.099266 4.861968 7.078264 3.408372 5.353784 2.159253 3.888384 1.089107 3.414174 6.002243 2.161881 6.217603 2.485687 4.985527 0.000000 4.861657 6.822602 4.896898 5.864032 6.089671 7.590147 3.409553 5.743068 3.889769 2.158755 3.413467 1.089057 7.154850 2.162656 7.983144 4.985681 2.490236 4.313676 0.000000 5.606185 7.718949 6.233844 6.261915 6.160427 8.070941 3.884112 6.302953 3.409719 3.408194 2.160637 2.161383 7.253307 1.091085 7.686092 4.312837 4.315097 2.490224 2.489744 0.000000 5.441955 4.527939 6.426276 5.951633 2.815425 3.224606 5.365164 4.009105 4.978206 6.220229 5.533981 6.673589 2.142468 6.362068 1.102250 4.617594 6.795446 5.633424 7.515328 7.020198 0.000000 6.091936 4.306430 6.898527 6.532331 3.446987 2.648190 6.459256 4.404646 6.308103 7.348740 7.076779 8.018102 2.150553 7.892801 1.102490 5.872459 7.737801 7.266731 8.836584 8.635615 1.782333 0.000000 5.442686 4.516166 6.534053 5.557850 2.829811 3.207516 5.768306 4.012319 5.354451 6.884941 6.176333 7.541838 2.140107 7.226226 1.103232 4.680498 7.439173 6.228311 8.491637 7.991265 1.773575 1.781215 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8010988 0.3598646 0.2979231</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-14.04824 -10.00523 -9.99618 -9.95455 -9.94245 -9.94230 -9.93736 -9.93492 -9.93458 -9.92015 -7.94043 -7.77877 -5.96004 -5.95710 -5.95577 -5.80126 -5.79502 -5.78997 -1.10232 -0.97827 -0.97727 -0.85088 -0.82602 -0.77515 -0.75202 -0.71306 -0.68695 -0.66962 -0.61623 -0.58330 -0.55464 -0.54373 -0.51766 -0.48129 -0.45459 -0.44747 -0.43793 -0.43324 -0.42315 -0.40651 -0.40311 -0.38089 -0.37997 -0.36565 -0.36328 -0.35300 -0.33396 -0.31290 -0.30700 -0.28691 -0.27807 -0.27554 -0.27090 -0.26315 -0.26133 -0.25880 -0.24963</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="120">-0.11460 -0.08274 -0.06588 -0.04403 -0.04102 -0.02102 0.03111 0.04779 0.07146 0.09080 0.10057 0.10141 0.10890 0.11235 0.12254 0.13358 0.13904 0.14556 0.15136 0.16616 0.17020 0.19839 0.20785 0.22561 0.23341 0.24168 0.24415 0.25008 0.25479 0.26821 0.29900 0.30640 0.31023 0.32506 0.32669 0.33713 0.34223 0.35241 0.35949 0.36654 0.36740 0.37955 0.38899 0.39256 0.39761 0.41073 0.42442 0.44120 0.44895 0.44998 0.47202 0.48450 0.48849 0.50802 0.53590 0.54118 0.55821 0.56339 0.58054 0.58751 0.60232 0.61084 0.63660 0.64204 0.65049 0.66986 0.68942 0.69558 0.71553 0.72689 0.76343 0.76957 0.79203 0.82185 0.83309 0.85449 0.86917 0.88128 0.88643 0.92828 0.94347 0.96570 1.00764 1.01955 1.03963 1.05341 1.07190 1.11486 1.15017 1.23297 1.25094 1.27825 1.31640 1.36785 1.46599 1.50214 1.60956 5.02823 5.05181 5.09047 5.11006 5.12578 5.20950 7.31480 7.51326 22.26560 22.39360 22.44701 22.51873 22.52994 22.61029 22.62164 22.65080 22.75979 31.43682 31.48413 41.50713 41.53093 191.56254 191.80606</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="182">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="182">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="182">-88.33697 -88.17611 -18.75937 -18.75503 -14.05475 -14.04824 -10.00523 -9.99618 -9.95455 -9.94245 -9.94230 -9.93736 -9.93492 -9.93458 -9.92015 -7.94043 -7.77877 -5.96004 -5.95710 -5.95577 -5.80126 -5.79502 -5.78997 -1.10232 -0.97827 -0.97727 -0.85088 -0.82602 -0.77515 -0.75202 -0.71306 -0.68695 -0.66962 -0.61623 -0.58330 -0.55464 -0.54373 -0.51766 -0.48129 -0.45459 -0.44747 -0.43793 -0.43324 -0.42315 -0.40651 -0.40311 -0.38089 -0.37997 -0.36565 -0.36328 -0.35300 -0.33396 -0.31290 -0.30700 -0.28691 -0.27807 -0.27554 -0.27090 -0.26315 -0.26133 -0.25880 -0.24963 -0.11460 -0.08274 -0.06588 -0.04403 -0.04102 -0.02102 0.03111 0.04779 0.07146 0.09080 0.10057 0.10141 0.10890 0.11235 0.12254 0.13358 0.13904 0.14556 0.15136 0.16616 0.17020 0.19839 0.20785 0.22561 0.23341 0.24168 0.24415 0.25008 0.25479 0.26821 0.29900 0.30640 0.31023 0.32506 0.32669 0.33713 0.34223 0.35241 0.35949 0.36654 0.36740 0.37955 0.38899 0.39256 0.39761 0.41073 0.42442 0.44120 0.44895 0.44998 0.47202 0.48450 0.48849 0.50802 0.53590 0.54118 0.55821 0.56339 0.58054 0.58751 0.60232 0.61084 0.63660 0.64204 0.65049 0.66986 0.68942 0.69558 0.71553 0.72689 0.76343 0.76957 0.79203 0.82185 0.83309 0.85449 0.86917 0.88128 0.88643 0.92828 0.94347 0.96570 1.00764 1.01955 1.03963 1.05341 1.07190 1.11486 1.15017 1.23297 1.25094 1.27825 1.31640 1.36785 1.46599 1.50214 1.60956 5.02823 5.05181 5.09047 5.11006 5.12578 5.20950 7.31480 7.51326 22.26560 22.39360 22.44701 22.51873 22.52994 22.61029 22.62164 22.65080 22.75979 31.43682 31.48413 41.50713 41.53093 191.56254 191.80606</array>
                     <matrix cols="182"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  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">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="182">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="182">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="182">0.74089 1.22759 0.97496 1.00578 1.13882 0.45611 1.79969 1.80010 1.80104 0.20825 0.20816 0.20686 0.75183 0.75025 0.76717 0.47695 0.42196 0.19009 0.74117 1.22715 0.97988 1.00521 1.13097 0.81126 1.79376 1.79740 1.80256 0.21097 0.20993 0.20910 0.64865 0.70176 0.76619 0.35851 0.41903 0.59021 1.13251 0.85908 0.95332 1.02936 1.24313 1.13294 1.04051 0.47248 0.39167 0.32606 1.13255 0.85904 0.95829 1.02996 1.24141 1.16581 1.00003 0.45070 0.40648 0.27958 1.15981 0.83025 0.88843 0.76551 0.98833 0.93331 0.98853 0.14360 0.02445 0.26740 1.16007 0.82994 0.90681 0.89718 1.05136 0.85305 0.94167 0.35234 0.15481 0.26216 1.17420 0.81391 0.74640 0.51197 0.86210 0.88203 0.94108 0.04948 0.05194 0.04064 1.17438 0.81377 0.77934 0.62991 0.88687 0.89225 0.85440 0.20427 0.09262 0.21524 1.17439 0.81402 0.75858 0.52177 0.88491 0.82592 0.90311 0.08994 0.06967 0.16309 1.17438 0.81402 0.75583 0.53994 0.86069 0.85680 0.89855 0.03068 0.17688 0.15700 1.17438 0.81413 0.75730 0.51578 0.86491 0.85295 0.90486 0.03880 0.18019 0.11448 1.17438 0.81413 0.75722 0.51396 0.87767 0.83787 0.90648 0.11649 0.07796 0.12336 1.17453 0.81408 0.79774 0.26246 0.80745 0.89744 0.81902 0.13224 -0.05872 0.11759 1.17442 0.81412 0.76112 0.52794 0.88255 0.84343 0.88204 0.16075 0.15900 0.01172 1.17414 0.81435 0.72632 0.70914 0.94815 0.87708 0.93111 0.20979 0.15076 0.19926 0.50869 0.21387 0.50674 0.20211 0.51652 0.23713 0.51641 0.23625 0.51664 0.24008 0.50449 0.24660 0.50421 0.24330 0.50390 0.24367</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.2865 5.6901 0.1970</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.1355</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-90.8133 -107.1766 -102.4658</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.8828 -6.1488 -5.4883</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.3386 -7.0247 -2.3139 -1.8828 -6.1488 -5.4883</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-113.6149 81.3322 -53.4709 -8.2579 37.1788 -23.2632 -31.5390 24.9407 -27.3822 -4.0892</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3307.6560 -1268.1270 -598.8825 -126.4821 -221.6312 -12.0671 103.1837 -97.7257 82.5882 -664.3354 -625.7928 -334.9820 -13.8191 -24.4883 -22.7670</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="-0.044235"
                                 y3="-1.481803"
                                 z3="-0.217094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.460808"
                                 y3="-0.649257"
                                 z3="1.651255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.024993"
                                 y3="-2.555703"
                                 z3="1.017154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.090118"
                                 y3="-1.923129"
                                 z3="-1.776869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.761509"
                                 y3="0.70919"
                                 z3="-0.514714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.440801"
                                 y3="0.798711"
                                 z3="1.172052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.560069"
                                 y3="-0.363649"
                                 z3="-0.0261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.415241"
                                 y3="-0.32625"
                                 z3="0.210728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.979391"
                                 y3="0.364001"
                                 z3="-1.150487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.219315"
                                 y3="-0.370239"
                                 z3="1.212688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.136391"
                                 y3="1.164424"
                                 z3="-1.005412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.374772"
                                 y3="0.436968"
                                 z3="1.333136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.904286"
                                 y3="1.32523"
                                 z3="0.047226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.825205"
                                 y3="1.201749"
                                 z3="0.230755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.511029"
                                 y3="2.53759"
                                 z3="-0.593448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.434436"
                                 y3="0.29568"
                                 z3="-2.097321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.855896"
                                 y3="-0.994643"
                                 z3="2.035712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.498662"
                                 y3="1.75141"
                                 z3="-1.855515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.921804"
                                 y3="0.46118"
                                 z3="2.281122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.722192"
                                 y3="1.822013"
                                 z3="0.332629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.769678"
                                 y3="3.354146"
                                 z3="-0.646065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.383904"
                                 y3="2.874728"
                                 z3="-0.015405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.824489"
                                 y3="2.305652"
                                 z3="-1.626426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                        </bondArray>
                        <formula concise="C9H8N2O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.23849999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H8N2O2S2/c1-7-10-9(14-11-7)15(12,13)8-5-3-2-4-6-8/h2-6H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,11,12,9,10,13,7,8,5,6,3,4,2,1/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.1,13.1/rA:23SSO1O1N2N2C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;s1;;s2;s1;s1s2s5;s7;s7;s9;s10;s5s6;s11s12;s13;s9;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 3.234054 0.000000 1.636155 3.196221 0.000000 1.626566 4.358320 2.867048 0.000000 2.854774 2.650627 4.024642 3.363880 0.000000 4.390438 1.812907 4.825745 5.227966 2.381852 0.000000 1.893277 4.366068 2.872271 2.867103 3.524572 5.272130 0.000000 1.910080 1.809050 2.773997 2.873416 1.310841 2.508500 2.984955 0.000000 2.832498 5.347132 4.128319 3.147409 3.810209 5.912837 1.403407 3.721946 0.000000 2.830340 4.708901 3.103149 4.084409 4.471694 5.779707 1.403299 3.770392 2.486216 0.000000 4.145526 6.455692 5.254609 4.531941 4.943424 6.937906 2.403924 4.941503 1.414345 2.848893 0.000000 4.144559 5.944332 4.502993 5.219928 5.465348 6.827067 2.404508 4.978606 2.849701 1.414628 2.460656 0.000000 4.079592 2.582281 4.958133 4.668908 1.414646 1.352887 4.773694 2.229658 5.119451 5.521250 6.133814 6.470637 0.000000 4.658085 6.705074 5.401711 5.396774 5.657712 7.337801 2.765373 5.458705 2.452892 2.452391 1.415616 1.415283 6.733126 0.000000 5.379318 4.037035 6.406179 5.744661 2.531811 2.479037 5.869847 3.638765 5.931231 6.674911 6.800256 7.452422 1.499473 7.502274 0.000000 2.937236 5.487956 4.451615 2.711101 3.590222 5.891500 2.177258 3.719482 1.094594 3.466359 2.200825 3.943716 4.948087 3.457842 5.634307 0.000000 2.931651 4.347532 2.612772 4.380049 4.742714 5.658359 2.176405 3.804951 3.465982 1.095136 3.943308 2.202296 5.656431 3.458351 6.942121 4.350233 0.000000 5.007110 7.319558 6.234567 5.136902 5.527510 7.630855 3.402701 5.721230 2.174891 3.943602 1.094745 3.451174 6.693265 2.182035 7.165658 2.537449 5.037969 0.000000 5.005178 6.509036 5.087665 6.184475 6.338632 7.453316 3.403147 5.778462 3.944408 2.175150 3.451482 1.094763 7.234112 2.182150 8.235389 5.038367 2.539217 4.353792 0.000000 5.753318 7.709828 6.457294 6.452472 6.632853 8.269597 3.860677 6.503689 3.442149 3.441637 2.176589 2.175984 7.647968 1.095304 8.315984 4.363907 4.364596 2.507983 2.507810 0.000000 5.611463 4.626047 6.745576 6.025644 2.833628 3.207211 5.740476 4.014213 5.634631 6.497388 6.309172 7.083885 2.148319 6.992432 1.104143 5.397678 6.892011 6.582068 7.855800 7.709304 0.000000 6.215180 4.346783 7.070654 6.675237 3.437415 2.570865 6.768901 4.371540 6.934240 7.459258 7.775608 8.243682 2.143394 8.381463 1.099867 6.696189 7.623268 8.172068 8.948968 9.173348 1.798138 0.000000 5.594467 4.618907 6.740906 5.643647 2.835574 3.201494 6.219299 4.013293 6.138530 7.193645 7.081095 8.005020 2.146885 7.948933 1.104126 5.649604 7.521302 7.347667 8.869953 8.781660 1.781312 1.797827 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7417506 0.3184468 0.2837146</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= 176 176 176 176 176 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 6555 NPrTT= 32722 LenC2= 5831 LenP2D= 18575.</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= 182 RedAO= T EigKep= 1.12D-03 NBF= 182</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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= 172 172 172 172 172 MxSgAt= 23 MxSgA2= 23.</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">-1402.03343903170</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1401.67188147966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.361557552048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.41321524137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.741333761714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.45481636093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041601119557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.59294256263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.138126201705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.61270150994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019758947308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.61645841285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003756902910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.61681648657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000358073718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.61687561914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059132571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.61688175141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006132272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.61706348632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000181734913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.61706341626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000070058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.61706395470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000538435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.61706419745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000242745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.61706425938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.61706426026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.61706426041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.61706426044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.61706426042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</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">-1402.61706426</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">1.399706659674e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.763747687100e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.732341761076e+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=141853835.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120152 IEndB=      120152 NGot=   939524096 MDV=   800734414</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   800734414 LenY=   800700849</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=  16653 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-8.99572507e-01 2.23867653e+00 7.75199101e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">16 16 8 8 7 7 6 6 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">0.002135302 0.108582368 0.024230464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008617822 -0.047152584 0.039654851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005215771 -0.112206561 0.149922640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016299102 -0.075935106 -0.182105197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007360388 0.019056788 -0.010396472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022945850 0.021625319 -0.000495521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049883661 0.042794083 0.003795545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020661820 0.038370675 -0.006864544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009859065 0.000773946 -0.015764034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005258417 -0.012652576 0.014656799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000025846 0.003552076 -0.006182109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005545120 0.000617322 0.004270289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024576260 -0.002966055 -0.014596756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009318377 0.006698175 0.001740140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008509096 0.010989130 -0.002512184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000204531 -0.001080978 0.000865596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001419054 -0.000013144 -0.001335519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000181076 0.002077402 -0.002930983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001956373 -0.000647649 0.003046024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002419181 0.001905230 0.000205621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002211684 -0.000470242 0.000289888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000783964 -0.002593025 0.001326539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001153136 -0.001324595 -0.000821078</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.182105197</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.038147233</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">-1402.69871786429</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.69873900387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021139575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.69873657723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002426638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.69873953021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002952982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.69873952892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.69873958789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.69873959030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.69873959058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.69873959062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.69873959066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</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">-1402.69873959</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">1.397801883182e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.658303967475e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.681211998191e+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=141853835.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120152 IEndB=      120152 NGot=   939524096 MDV=   800734414</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   800734414 LenY=   800700849</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=  16653 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="182">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182</array>
                     <array dataType="xsd:string" dictRef="x:label" size="182">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="182">-88.312897 -88.174148 -18.778632 -18.775506 -14.059781 -14.055752 -10.016036 -10.008319 -9.974986 -9.949142 -9.948674 -9.943483 -9.943168 -9.942712 -9.921587 -7.904626 -7.773314 -5.924272 -5.922837 -5.921712 -5.795824 -5.790893 -5.784632 -0.985470 -0.959425 -0.891741 -0.836190 -0.819241 -0.759252 -0.731326 -0.715018 -0.678435 -0.663535 -0.592972 -0.585383 -0.560361 -0.529755 -0.501362 -0.470149 -0.449217 -0.444738 -0.433586 -0.430253 -0.422517 -0.413555 -0.402821 -0.380939 -0.376376 -0.363723 -0.362086 -0.352937 -0.341529 -0.308129 -0.299982 -0.273856 -0.268227 -0.266752 -0.263032 -0.261800 -0.251257 -0.248782 -0.246410 -0.122799 -0.094515 -0.089471 -0.073927 -0.072646 -0.043728 -0.040867 -0.011145 0.008568 0.052447 0.067171 0.090416 0.096323 0.107237 0.117425 0.126929 0.132329 0.135717 0.139666 0.157621 0.163705 0.191566 0.194989 0.220646 0.231799 0.233378 0.240325 0.244685 0.248037 0.266446 0.286633 0.295568 0.307492 0.314240 0.319123 0.320592 0.331935 0.346987 0.352640 0.356454 0.362134 0.369470 0.382025 0.392428 0.398367 0.405800 0.420874 0.438099 0.440238 0.446551 0.464233 0.469782 0.492059 0.497072 0.521203 0.532299 0.549416 0.559837 0.564278 0.569784 0.586801 0.599068 0.616381 0.627598 0.643103 0.666300 0.673553 0.682070 0.695339 0.735329 0.745579 0.762735 0.771555 0.804880 0.830346 0.843008 0.857482 0.867003 0.885958 0.910346 0.932904 0.953036 0.998759 1.009436 1.019338 1.042248 1.079351 1.101234 1.134344 1.219069 1.241866 1.282080 1.299463 1.358534 1.385426 1.445023 1.487005 5.032797 5.044539 5.065654 5.088345 5.095952 5.159538 7.290999 7.455411 22.247451 22.384344 22.430575 22.497707 22.519966 22.600549 22.605147 22.636485 22.736077 31.426653 31.471302 41.411621 41.427892 191.525462 191.716044</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="182">121.097989 121.096110 29.118985 29.119090 22.046933 22.045497 15.951969 15.956336 15.953488 15.954792 15.954935 15.956162 15.955958 15.956252 15.955406 18.406541 18.395114 17.468847 17.474834 17.476007 17.457858 17.462340 17.473463 2.510006 1.940152 2.841918 2.210170 1.547990 2.069545 1.885044 1.629695 1.876859 2.237654 1.805767 1.496905 1.871583 1.634134 1.493502 1.739122 1.835440 1.539789 1.631471 1.280683 1.388150 1.237943 2.429000 1.427248 1.200827 1.028700 1.665124 1.499165 1.376209 2.062726 1.678293 1.619044 1.478538 1.693818 1.822139 1.737668 2.239775 2.263773 2.240467 2.030199 2.716493 2.467903 1.496751 2.304530 2.066538 2.570086 2.781186 2.814953 2.706249 1.822951 1.337645 1.199753 1.184208 1.201846 1.089768 1.230017 1.417739 1.173604 1.744837 1.049490 0.947601 1.367136 1.654441 1.300834 1.433444 1.037009 1.258836 1.295057 1.382857 1.600685 1.552726 1.565149 1.606601 1.888495 1.818652 1.719588 1.970712 1.558395 1.808433 2.175450 1.964609 2.038560 1.903835 1.777094 2.766801 2.303685 1.883046 2.320136 2.029651 2.681652 2.660972 2.837438 2.346573 2.541312 2.092246 2.207116 2.367020 2.414840 2.233025 3.344345 2.217913 2.022189 2.022903 2.325313 2.116595 2.478868 2.844136 2.483037 2.659755 2.488158 2.672797 2.655594 2.595668 2.725000 2.840132 2.696706 2.918220 2.814643 2.956489 2.837150 3.027085 3.040451 3.134835 3.206651 2.540061 2.633949 2.731628 2.624833 2.669020 2.690679 3.404843 3.295671 4.064801 4.875281 3.224188 4.587670 13.828525 13.871799 13.874803 13.852389 13.848926 13.860454 29.705545 29.814871 57.407858 57.407800 57.405035 57.406766 57.405883 57.392670 57.388739 57.394925 57.382503 80.069876 80.068347 105.856570 105.854176 495.158438 495.501578</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.397801883182D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1830.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-20T14:48:53.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
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                        </list>
                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                               delimiter="|"
                               dictRef="x:label"
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                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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                     </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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">S S O O N N C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.905796 0.496850 -0.532631 -0.498644 0.065301 -0.384072 -0.024064 -0.471287 -0.247677 -0.259565 -0.203923 -0.200192 0.226974 -0.214033 -0.722617 0.288527 0.293113 0.245119 0.245392 0.240475 0.246241 0.253309 0.251608</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.04448975e+00 2.23579803e+00 2.39635862e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">6.3019</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.8407 -5.8795 -5.9095</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.8368 -9.0887 -2.7480 -1.8407 -5.8795 -5.9095</array>
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3493.4971 -1246.6638 -754.9152 -175.4169 -266.9790 -49.8082 63.9180 -135.1240 25.2493 -707.0887 -694.4107 -358.3102 -33.0012 -40.6756 -50.6602</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:rmsd" units="nonsi:unknown">6.441E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.381E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.8003553,-6.7572626,-2.0430927,-1.3685242,-4.3712378,-4.3935972</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H8N2O2S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.0444897 2.235798 0.2396359</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="-0.04423503"
                        y3="-1.48180276"
                        z3="-0.2170943">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000009950 0.000036511 0.000211413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000009668 0.000033072 -0.000048464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000006340 -0.000005071 -0.000022762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000024060 -0.000052829 -0.000171463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000064753 -0.000010617 -0.000090245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000030418 -0.000043104 -0.000005145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000013006 0.000020967 0.000004293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000033946 -0.000011369 0.000102099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000030405 -0.000019526 -0.000029474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000024683 -0.000006845 0.000019133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000013684 0.000011071 -0.000006391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000006387 -0.000003048 0.000016730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000101827 0.000047344 0.000024514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000004665 0.000014124 -0.000009885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000045399 -0.000034359 0.000019482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002751 -0.000004801 0.000003136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004718 0.000006005 0.000002265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001118 -0.000000225 -0.000008021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000005581 0.000007534 0.000004521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000007383 0.000007532 0.000001775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002691 0.000009794 -0.000008050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007070 0.000006054 -0.000007370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001140 -0.000008211 -0.000002091</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="2.46080844"
                        y3="-0.64925718"
                        z3="1.65125476"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.02499329"
                        y3="-2.55570346"
                        z3="1.01715417"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.09011755"
                        y3="-1.923129"
                        z3="-1.776869"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.76150863"
                        y3="0.70919004"
                        z3="-0.51471432"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.44080121"
                        y3="0.79871072"
                        z3="1.17205157"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.5600688"
                        y3="-0.36364943"
                        z3="-0.02610048"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.41524074"
                        y3="-0.32624998"
                        z3="0.21072837"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.97939126"
                        y3="0.3640009"
                        z3="-1.15048732"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.21931498"
                        y3="-0.37023903"
                        z3="1.21268838"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.13639051"
                        y3="1.16442447"
                        z3="-1.00541216"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.37477173"
                        y3="0.43696812"
                        z3="1.33313629"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.90428597"
                        y3="1.32522958"
                        z3="0.04722629"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.8252051"
                        y3="1.20174914"
                        z3="0.23075478"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.51102869"
                        y3="2.53759045"
                        z3="-0.59344832"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.43443631"
                        y3="0.29568032"
                        z3="-2.09732065"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.85589587"
                        y3="-0.99464278"
                        z3="2.03571248"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.49866215"
                        y3="1.75140977"
                        z3="-1.85551477"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.92180417"
                        y3="0.46118003"
                        z3="2.28112158"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.7221915"
                        y3="1.82201341"
                        z3="0.33262873"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.76967764"
                        y3="3.35414584"
                        z3="-0.64606473"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.38390387"
                        y3="2.87472846"
                        z3="-0.01540455"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.82448899"
                        y3="2.30565237"
                        z3="-1.6264258"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.23849999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H8N2O2S2/c1-7-10-9(14-11-7)15(12,13)8-5-3-2-4-6-8/h2-6H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,11,12,9,10,13,7,8,5,6,3,4,2,1/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.1,13.1/rA:23SSO1O1N2N2C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;s1;;s2;s1;s1s2s5;s7;s7;s9;s10;s5s6;s11s12;s13;s9;s10;s11;s12;s14;s15;s15;s15;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210835</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H8N2O2S2)]</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="-0.04424"
                        y3="-1.4818"
                        z3="-0.21709"/>
                  <atom elementType="S"
                        id="a2"
                        x3="2.46081"
                        y3="-0.64926"
                        z3="1.65126"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.02499"
                        y3="-2.5557"
                        z3="1.01715"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.09012"
                        y3="-1.92313"
                        z3="-1.77687"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.76151"
                        y3="0.70919"
                        z3="-0.51471"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.4408"
                        y3="0.79871"
                        z3="1.17205"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.56007"
                        y3="-0.36365"
                        z3="-0.0261"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.41524"
                        y3="-0.32625"
                        z3="0.21073"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.97939"
                        y3="0.3640"
                        z3="-1.15049"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.21931"
                        y3="-0.37024"
                        z3="1.21269"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.13639"
                        y3="1.16442"
                        z3="-1.00541"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.37477"
                        y3="0.43697"
                        z3="1.33314"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.90429"
                        y3="1.32523"
                        z3="0.04723"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.82521"
                        y3="1.20175"
                        z3="0.23076"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.51103"
                        y3="2.53759"
                        z3="-0.59345"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.43444"
                        y3="0.29568"
                        z3="-2.09732"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.8559"
                        y3="-0.99464"
                        z3="2.03571"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.49866"
                        y3="1.75141"
                        z3="-1.85552"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.9218"
                        y3="0.46118"
                        z3="2.28112"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.72219"
                        y3="1.82201"
                        z3="0.33263"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.76968"
                        y3="3.35415"
                        z3="-0.64607"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.3839"
                        y3="2.87473"
                        z3="-0.01541"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.82449"
                        y3="2.30565"
                        z3="-1.62643"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
               </bondArray>
               <formula concise="C9H8N2O2S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.23849999999987</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/C9H8N2O2S2/c1-7-10-9(14-11-7)15(12,13)8-5-3-2-4-6-8/h2-6H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,11,12,9,10,13,7,8,5,6,3,4,2,1/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.1,13.1/rA:23SSO1O1N2N2C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;s1;;s2;s1;s1s2s5;s7;s7;s9;s10;s5s6;s11s12;s13;s9;s10;s11;s12;s14;s15;s15;s15;/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-19772.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=000210835-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=3GB</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">000210835</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">32 32 16 16 14 14 12 12 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="23">31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="23">0 0 0 0 2 2 0 0 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="23">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000246 0.000065 0.065173 0.025705</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.995759e-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">1176.5913853728</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">182</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">416</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">182</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">62</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">62</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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="-0.044235"
                                 y3="-1.481803"
                                 z3="-0.217094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.460808"
                                 y3="-0.649257"
                                 z3="1.651255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.024993"
                                 y3="-2.555703"
                                 z3="1.017154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.090118"
                                 y3="-1.923129"
                                 z3="-1.776869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.761509"
                                 y3="0.70919"
                                 z3="-0.514714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.440801"
                                 y3="0.798711"
                                 z3="1.172052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.560069"
                                 y3="-0.363649"
                                 z3="-0.0261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.415241"
                                 y3="-0.32625"
                                 z3="0.210728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.979391"
                                 y3="0.364001"
                                 z3="-1.150487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.219315"
                                 y3="-0.370239"
                                 z3="1.212688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.136391"
                                 y3="1.164424"
                                 z3="-1.005412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.374772"
                                 y3="0.436968"
                                 z3="1.333136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.904286"
                                 y3="1.32523"
                                 z3="0.047226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.825205"
                                 y3="1.201749"
                                 z3="0.230755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.511029"
                                 y3="2.53759"
                                 z3="-0.593448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.434436"
                                 y3="0.29568"
                                 z3="-2.097321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.855896"
                                 y3="-0.994643"
                                 z3="2.035712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.498662"
                                 y3="1.75141"
                                 z3="-1.855515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.921804"
                                 y3="0.46118"
                                 z3="2.281122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.722192"
                                 y3="1.822013"
                                 z3="0.332629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.769678"
                                 y3="3.354146"
                                 z3="-0.646065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.383904"
                                 y3="2.874728"
                                 z3="-0.015405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.824489"
                                 y3="2.305652"
                                 z3="-1.626426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                        </bondArray>
                        <formula concise="C9H8N2O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.23849999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H8N2O2S2/c1-7-10-9(14-11-7)15(12,13)8-5-3-2-4-6-8/h2-6H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,11,12,9,10,13,7,8,5,6,3,4,2,1/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.1,13.1/rA:23SSO1O1N2N2C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;s1;;s2;s1;s1s2s5;s7;s7;s9;s10;s5s6;s11s12;s13;s9;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 3.234053 0.000000 1.636154 3.196221 0.000000 1.626566 4.358320 2.867048 0.000000 2.854775 2.650626 4.024641 3.363880 0.000000 4.390438 1.812907 4.825745 5.227966 2.381851 0.000000 1.893278 4.366067 2.872271 2.867104 3.524572 5.272130 0.000000 1.910080 1.809050 2.773997 2.873415 1.310841 2.508500 2.984955 0.000000 2.832498 5.347132 4.128318 3.147409 3.810209 5.912837 1.403407 3.721946 0.000000 2.830340 4.708900 3.103149 4.084409 4.471694 5.779707 1.403298 3.770392 2.486216 0.000000 4.145527 6.455692 5.254609 4.531941 4.943425 6.937907 2.403924 4.941504 1.414345 2.848892 0.000000 4.144559 5.944332 4.502993 5.219928 5.465349 6.827067 2.404508 4.978607 2.849701 1.414628 2.460655 0.000000 4.079593 2.582282 4.958132 4.668908 1.414645 1.352887 4.773694 2.229658 5.119451 5.521250 6.133815 6.470637 0.000000 4.658085 6.705073 5.401711 5.396774 5.657713 7.337801 2.765373 5.458705 2.452892 2.452391 1.415615 1.415282 6.733126 0.000000 5.379318 4.037035 6.406179 5.744661 2.531811 2.479037 5.869847 3.638764 5.931230 6.674911 6.800257 7.452422 1.499472 7.502274 0.000000 2.937236 5.487955 4.451614 2.711101 3.590223 5.891500 2.177259 3.719482 1.094595 3.466359 2.200825 3.943717 4.948087 3.457843 5.634307 0.000000 2.931651 4.347532 2.612771 4.380049 4.742714 5.658359 2.176404 3.804951 3.465982 1.095136 3.943307 2.202296 5.656432 3.458350 6.942120 4.350233 0.000000 5.007111 7.319557 6.234567 5.136902 5.527510 7.630855 3.402701 5.721230 2.174891 3.943602 1.094746 3.451174 6.693265 2.182036 7.165658 2.537449 5.037969 0.000000 5.005178 6.509035 5.087665 6.184476 6.338632 7.453316 3.403147 5.778462 3.944408 2.175150 3.451482 1.094764 7.234112 2.182150 8.235389 5.038368 2.539217 4.353792 0.000000 5.753319 7.709827 6.457294 6.452472 6.632853 8.269597 3.860677 6.503690 3.442149 3.441637 2.176589 2.175984 7.647968 1.095304 8.315984 4.363908 4.364596 2.507984 2.507810 0.000000 5.611464 4.626047 6.745576 6.025644 2.833628 3.207211 5.740476 4.014213 5.634631 6.497389 6.309173 7.083885 2.148318 6.992432 1.104144 5.397678 6.892012 6.582068 7.855801 7.709305 0.000000 6.215179 4.346783 7.070653 6.675237 3.437415 2.570864 6.768901 4.371539 6.934240 7.459258 7.775609 8.243682 2.143394 8.381463 1.099867 6.696189 7.623268 8.172068 8.948968 9.173348 1.798138 0.000000 5.594467 4.618907 6.740905 5.643647 2.835574 3.201494 6.219299 4.013293 6.138530 7.193645 7.081095 8.005020 2.146884 7.948933 1.104127 5.649604 7.521301 7.347667 8.869953 8.781660 1.781312 1.797827 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H8N2O2S2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.35185"
                                 y3="-1.208489"
                                 z3="0.735372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.336876"
                                 y3="-1.070793"
                                 z3="-1.056524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.327584"
                                 y3="-2.584924"
                                 z3="-0.148844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.363585"
                                 y3="-1.20111"
                                 z3="2.361879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.591826"
                                 y3="0.876632"
                                 z3="0.580014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.389053"
                                 y3="0.398048"
                                 z3="-0.907987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.759327"
                                 y3="-0.108264"
                                 z3="0.108464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.21928"
                                 y3="-0.300362"
                                 z3="0.139334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.200354"
                                 y3="0.927253"
                                 z3="0.946767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.327059"
                                 y3="-0.426339"
                                 z3="-1.13482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.278793"
                                 y3="1.7164"
                                 z3="0.483531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.405197"
                                 y3="0.376135"
                                 z3="-1.576211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.815923"
                                 y3="1.247304"
                                 z3="-0.024477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.872725"
                                 y3="1.442749"
                                 z3="-0.771987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.467208"
                                 y3="2.555921"
                                 z3="0.309838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.731237"
                                 y3="1.097836"
                                 z3="1.920918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.955153"
                                 y3="-1.275333"
                                 z3="-1.718101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.654379"
                                 y3="2.537071"
                                 z3="1.10313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.879703"
                                 y3="0.163072"
                                 z3="-2.539515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.709584"
                                 y3="2.057257"
                                 z3="-1.120899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.789258"
                                 y3="3.393431"
                                 z3="0.068809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.402513"
                                 y3="2.669453"
                                 z3="-0.257632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.687334"
                                 y3="2.606443"
                                 z3="1.390619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                        </bondArray>
                        <formula concise="C9H8N2O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.23849999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H8N2O2S2/c1-7-10-9(14-11-7)15(12,13)8-5-3-2-4-6-8/h2-6H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,11,12,9,10,13,7,8,5,6,3,4,2,1/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.1,13.1/rA:23SSO1O1N2N2C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;s1;;s2;s1;s1s2s5;s7;s7;s9;s10;s5s6;s11s12;s13;s9;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7417507 0.3184468 0.2837146</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= 6555 NPrTT= 32722 LenC2= 5831 LenP2D= 18575.</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= 182 RedAO= T EigKep= 1.12D-03 NBF= 182</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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= 172 172 172 172 172 MxSgAt= 23 MxSgA2= 23.</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">-1402.06085040836</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1400.78160330924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.279247099120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1401.68726402679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.905660717552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1399.89652310360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.790740923198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.65034478039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.753821676795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.65466095584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004316175446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.69209610790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037435152059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.69656408948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004467981581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.69817341054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001609321061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.69848513343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000311722890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.69852444617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039312743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.69852905406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004607886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.69876147683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000232422771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.69875894414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002532692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.69876198799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003043850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.69876180055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000187440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.69876204040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000239856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.69876205396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.69876205486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.69876205509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.69876205510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.69876205511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-1402.69876206</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.397801795730e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.658303876444e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.681211933286e+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=141854131.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120448 IEndB=      120448 NGot=   402653184 MDV=   263863206</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   263863206 LenY=   263829641</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=  16653 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 402652768 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=141740756.</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= 16653 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 1.03D-14 1.39D-09 XBig12= 3.42D+02 5.99D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 1.03D-14 1.39D-09 XBig12= 2.01D+02 2.84D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 1.03D-14 1.39D-09 XBig12= 1.28D+00 1.27D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 1.03D-14 1.39D-09 XBig12= 1.89D-03 7.34D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">61 vectors produced by pass 4 Test12= 1.03D-14 1.39D-09 XBig12= 1.19D-06 9.50D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 1.03D-14 1.39D-09 XBig12= 8.08D-11 7.60D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.03D-14 1.39D-09 XBig12= 1.18D-14 1.19D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 355 with 72 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 155.05 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">184.865 8.350 148.083 -1.148 19.266 132.210</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">312.029 25.705 344.754 18.969 93.906 349.360</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">PT1045.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-20T14:55:51.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-88.31290 -88.17415 -18.77863 -18.77551 -14.05979 -14.05575 -10.01603 -10.00832 -9.97499 -9.94914 -9.94867 -9.94348 -9.94317 -9.94271 -9.92158 -7.90463 -7.77331 -5.92428 -5.92284 -5.92172 -5.79582 -5.79089 -5.78463 -0.98547 -0.95943 -0.89174 -0.83619 -0.81925 -0.75925 -0.73133 -0.71502 -0.67843 -0.66353 -0.59297 -0.58538 -0.56036 -0.52976 -0.50137 -0.47015 -0.44922 -0.44474 -0.43359 -0.43025 -0.42252 -0.41355 -0.40282 -0.38094 -0.37638 -0.36372 -0.36209 -0.35294 -0.34153 -0.30813 -0.29998 -0.27385 -0.26823 -0.26675 -0.26303 -0.26180 -0.25126 -0.24878 -0.24641</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="120">-0.12280 -0.09452 -0.08947 -0.07393 -0.07264 -0.04373 -0.04087 -0.01115 0.00857 0.05244 0.06717 0.09041 0.09632 0.10724 0.11742 0.12692 0.13233 0.13572 0.13968 0.15760 0.16370 0.19158 0.19498 0.22067 0.23181 0.23338 0.24033 0.24469 0.24805 0.26644 0.28666 0.29560 0.30751 0.31421 0.31913 0.32058 0.33192 0.34698 0.35263 0.35645 0.36214 0.36949 0.38204 0.39240 0.39834 0.40580 0.42087 0.43808 0.44024 0.44655 0.46418 0.46978 0.49205 0.49706 0.52120 0.53232 0.54943 0.55982 0.56430 0.56979 0.58680 0.59904 0.61639 0.62764 0.64307 0.66632 0.67356 0.68207 0.69534 0.73533 0.74557 0.76273 0.77154 0.80490 0.83034 0.84301 0.85749 0.86700 0.88597 0.91035 0.93290 0.95304 0.99872 1.00945 1.01934 1.04225 1.07936 1.10121 1.13435 1.21907 1.24185 1.28204 1.29943 1.35855 1.38541 1.44501 1.48700 5.03278 5.04454 5.06566 5.08836 5.09598 5.15953 7.29100 7.45539 22.24745 22.38434 22.43058 22.49770 22.51997 22.60055 22.60515 22.63649 22.73608 31.42664 31.47130 41.41162 41.42789 191.52546 191.71604</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">S S O O N N C C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">0.905664 0.496788 -0.532634 -0.498619 0.065283 -0.384063 -0.024185 -0.471102 -0.247615 -0.259384 -0.203977 -0.200241 0.226976 -0.213992 -0.722618 0.288508 0.293086 0.245134 0.245410 0.240452 0.246231 0.253301 0.251598</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">S S O O N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.905664 0.496788 -0.532634 -0.498619 0.065283 -0.384063 -0.024185 -0.471102 0.040893 0.033702 0.041156 0.045169 0.226976 0.026460 0.028512</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.48948129e-01 2.13208832e+00 -9.38513853e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.84865486e+02 8.34998296e+00 1.48083375e+02 -1.14758811e+00 1.92658033e+01 1.32210159e+02</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">-3.8451 -0.0026 -0.0018 -0.0003 0.7387 9.4909 28.2017 34.1559 39.9860</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="63">28.0635 34.1050 39.9476 96.8625 119.6740 138.2910 147.9763 186.8510 207.3566 231.2987 243.7586 263.7017 331.3934 363.7194 392.9987 403.5328 434.1327 504.9616 518.5822 523.9400 600.9199 608.0716 650.1425 656.6548 689.6035 691.3172 764.3187 791.6907 852.0943 861.3124 909.6175 937.8798 939.5465 976.4851 985.3850 1004.5779 1007.4006 1007.7924 1045.9887 1047.3517 1078.2899 1174.7664 1178.5514 1246.8807 1304.9009 1384.2486 1390.8917 1403.8708 1437.6298 1439.8980 1452.8316 1454.9160 1476.1917 1575.6262 1605.2836 3003.1361 3088.5363 3134.1984 3139.8141 3149.7397 3158.0515 3167.5048 3176.8740</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">6.9701 4.0494 6.1792 8.5910 1.0941 5.6144 7.3883 7.2425 5.5940 6.5967 8.2467 6.7755 4.3373 8.9159 8.2039 2.8253 9.5028 5.0000 7.6298 10.2330 6.5341 12.6353 5.3442 7.0913 2.6401 5.6751 1.4471 14.8605 1.2496 9.8844 6.6898 1.3633 15.7166 6.0509 1.3963 1.8297 2.7520 1.6206 1.5158 2.1232 1.5500 1.0570 1.1241 5.1650 1.2964 8.0826 1.4946 3.0087 2.4891 3.1369 2.0217 1.0447 1.4848 5.7871 6.9777 1.0371 1.0980 1.0997 1.0860 1.0886 1.0928 1.0970 1.1016</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0032 0.0028 0.0058 0.0475 0.0092 0.0633 0.0953 0.1490 0.1417 0.2079 0.2887 0.2776 0.2806 0.6949 0.7465 0.2711 1.0552 0.7512 1.2089 1.6551 1.3902 2.7526 1.3309 1.8016 0.7397 1.5980 0.4981 5.4878 0.5346 4.3204 3.2612 0.7066 8.1742 3.3994 0.7988 1.0879 1.6455 0.9698 0.9771 1.3722 1.0618 0.8595 0.9199 4.7312 1.3006 9.1250 1.7036 3.4936 3.0309 3.8319 2.5142 1.3029 1.9064 8.4649 10.5942 5.5108 6.1713 6.3649 6.3077 6.3633 6.4215 6.4848 6.5504</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="63">0.3049 0.1565 0.6172 1.2270 0.8818 2.5562 1.2658 0.5836 7.5031 2.0981 4.9506 6.1043 4.6344 3.5731 28.1747 0.0115 64.2509 121.2812 6.1840 37.1478 0.0713 0.7876 0.4127 6.6023 19.4735 23.2044 72.8640 58.9019 0.4330 19.6295 24.5819 1.4166 53.1704 2.3843 0.0373 7.0958 0.2971 0.5950 4.5976 26.7164 4.7089 0.1181 7.0779 29.3764 4.1753 6.8671 4.5973 48.7016 50.1513 21.8412 14.7800 18.0856 38.8645 2.3954 0.4198 4.7372 7.7533 3.5213 1.3201 10.2095 1.7915 2.9406 24.5989</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="23">16 16 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="4347">0.01 -0.03 -0.07 -0.17 -0.13 0.20 0.03 0.00 -0.11 0.00 -0.09 -0.06 0.12 0.06 -0.16 -0.07 -0.05 0.11 0.00 0.01 0.00 0.00 -0.03 -0.03 -0.01 -0.03 0.06 0.02 0.09 -0.02 -0.02 0.01 0.11 0.01 0.13 0.04 0.08 0.05 -0.08 -0.01 0.09 0.10 0.20 0.14 -0.20 -0.02 -0.08 0.06 0.03 0.12 -0.07 -0.03 -0.02 0.16 0.02 0.19 0.03 -0.01 0.12 0.14 0.23 0.06 -0.41 0.15 0.12 -0.11 0.33 0.32 -0.18 0.00 0.04 0.02 0.02 -0.03 0.01 -0.03 0.03 0.04 0.01 0.07 0.02 -0.05 0.02 -0.02 -0.02 -0.06 -0.03 0.01 0.02 0.01 -0.01 0.02 0.00 0.18 -0.13 0.10 -0.14 0.14 -0.09 0.21 -0.16 0.10 -0.12 0.11 -0.09 -0.05 -0.02 -0.04 0.06 -0.04 0.01 -0.09 -0.04 -0.07 0.29 -0.23 0.17 -0.26 0.24 -0.16 0.34 -0.28 0.18 -0.23 0.20 -0.17 0.07 -0.07 0.00 -0.11 -0.02 -0.07 -0.09 -0.07 -0.08 -0.11 -0.03 -0.07 0.00 0.09 -0.08 -0.08 -0.03 0.05 0.00 0.09 -0.09 -0.02 0.08 -0.08 -0.06 0.04 -0.05 -0.16 -0.09 0.11 0.06 0.04 -0.04 -0.03 0.06 -0.06 0.04 0.05 -0.05 0.15 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               <property>
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