<?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-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000041233</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-May-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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.1538"
                        y3="0.2632"
                        z3="1.4869"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-2.1433"
                        y3="0.2830"
                        z3="-1.5171"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.7821"
                        y3="-2.0226"
                        z3="-0.0110"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.6705"
                        y3="-0.6972"
                        z3="-0.0170"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.1695"
                        y3="-0.9654"
                        z3="-0.0119"/>
                  <atom elementType="C" id="a6" x3="0.8654" y3="0.0111" z3="0.0048"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.3468"
                        y3="1.3450"
                        z3="0.6634"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.7347"
                        y3="1.7654"
                        z3="-0.6562"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.5679"
                        y3="-1.9462"
                        z3="-0.0346"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.0796"
                        y3="-0.6786"
                        z3="0.0051"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.4255"
                        y3="-2.2060"
                        z3="-0.0214"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.8855"
                        y3="1.4199"
                        z3="0.0197"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.3181"
                        y3="-0.0273"
                        z3="0.0197"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.1169"
                        y3="2.0850"
                        z3="0.0347"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.3134"
                        y3="1.3705"
                        z3="0.0348"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.5554"
                        y3="2.2155"
                        z3="1.2926"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.2889"
                        y3="0.8053"
                        z3="0.5182"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.4906"
                        y3="2.2532"
                        z3="-1.2804"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.9298"
                        y3="2.4909"
                        z3="-0.5246"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.6382"
                        y3="-1.7039"
                        z3="-0.0420"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.3689"
                        y3="-2.5692"
                        z3="-0.9161"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.3837"
                        y3="-2.5823"
                        z3="0.8408"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.0150"
                        y3="-3.2060"
                        z3="-0.0342"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.4670"
                        y3="-2.7659"
                        z3="-0.0146"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.0154"
                        y3="2.0141"
                        z3="0.0440"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.2500"
                        y3="-0.5826"
                        z3="0.0200"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.1390"
                        y3="3.1715"
                        z3="0.0521"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.2585"
                        y3="1.9073"
                        z3="0.0480"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
               </bondArray>
               <formula concise="C 12 H 13 N 1 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.2650999999999</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/C12H13NS2/c1-12(14-6-7-15-12)10-8-13-11-5-3-2-4-9(10)11/h2-5,8,13H,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,14,15,12,13,7,8,11,6,5,10,4,3,1,2/E:(6,7)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3/rA:28SSNCC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1s2;s4;s5;s1;s2s7;s4;s3s6;s3s5;s6;s10;s12;s13s14;s7;s7;s8;s8;s9;s9;s9;s11;s3;s12;s13;s14;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-6417.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=000041233.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000041233</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">32 32 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">31.9720718 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">4 7 4 8 10 11 24 5 9 6 11 10 12 8 16 17 18 19 20 21 22 13 23 14 25 15 26 15 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.8487 1.8088 1.8533 1.8134 1.3766 1.369 1.0107 1.5248 1.5381 1.423 1.3759 1.3964 1.409 1.5142 1.0942 1.0954 1.095 1.0916 1.0974 1.0976 1.0977 1.3994 1.0811 1.3996 1.0795 1.3979 1.0848 1.3936 1.0869 1.087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="53">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">4 4 10 10 11 1 1 1 2 2 5 4 4 6 5 5 10 1 1 1 8 8 16 2 2 2 7 7 18 4 4 4 20 20 21 3 3 6 3 3 5 6 6 14 10 10 15 12 12 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">7 8 11 24 24 2 5 9 5 9 9 6 11 11 10 12 12 8 16 17 16 17 17 7 18 19 18 19 19 20 21 22 21 22 22 6 13 13 5 23 23 14 25 25 15 26 26 15 27 27 14 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">96.4748 97.5441 110.184 124.8601 124.956 108.4821 110.2433 106.1792 110.2963 105.7468 115.5668 126.532 125.7506 107.7174 107.0642 134.1573 118.7785 107.2296 109.8624 109.4467 110.9367 111.6504 107.7125 108.5788 108.5832 111.1049 109.9638 112.1816 106.3602 112.9438 111.3661 111.3186 107.2611 107.277 106.328 107.115 130.2235 122.6615 107.9194 120.02 132.0606 119.1955 122.5948 118.1932 117.5502 121.4695 120.9803 120.78 119.5448 119.6744 121.0345 119.4075 119.558</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">7 7 7 4 4 4 8 8 8 4 4 4 11 11 24 24 10 10 24 24 1 1 2 2 9 9 1 1 1 2 2 2 5 5 5 4 4 11 11 4 4 6 6 5 5 12 12 5 5 10 10 1 1 1 16 16 16 17 17 17 3 3 6 6 6 6 25 25 10 10 26 26 12 12 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">4 4 4 7 7 7 4 4 4 8 8 8 10 10 10 10 11 11 11 11 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 11 11 11 11 10 10 10 10 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">2 5 9 8 16 17 1 5 9 7 18 19 6 13 6 13 5 23 5 23 6 11 6 11 6 11 20 21 22 20 21 22 20 21 22 10 12 10 12 3 23 3 23 3 13 3 13 14 25 14 25 2 18 19 2 18 19 2 18 19 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">19.4024 140.2717 -93.8588 -42.1322 -162.7841 79.1424 4.1416 -116.695 117.6885 -32.6766 -152.2158 91.1494 -0.0018 -179.9988 179.9988 0.0019 -0.0026 -179.9781 179.9968 0.0213 -59.5655 120.3651 60.2122 -119.8572 -179.9402 -0.0097 57.6831 178.454 -63.0739 -57.4524 63.3185 -178.2094 -179.7568 -58.9859 59.4863 179.9339 -0.0681 -0.0069 179.9911 -179.9355 0.0359 0.0059 179.9773 0.0053 -179.9974 -179.9931 0.0041 179.9841 1.4926 -0.018 -178.5095 49.9753 168.6474 -73.2052 169.9438 -71.3842 46.7632 -69.901 48.7711 166.9185 -179.9858 -0.0247 0.0176 179.9787 0.01 -179.6446 178.5681 -1.0866 -0.0258 179.9015 -179.9871 -0.0598 0.0125 -179.9147 179.6667 -0.2606</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">168</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7750 NPrTT= 38027 LenC2= 7153 LenP2D= 23237.</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= 192 RedAO= T EigKep= 5.92D-04 NBF= 192</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 7 out of a maximum of 168</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="78">0.00271 0.00373 0.00451 0.00970 0.01344 0.01943 0.02009 0.02042 0.02049 0.02066 0.02093 0.02105 0.02130 0.02135 0.02149 0.02265 0.02770 0.04216 0.04707 0.05033 0.05481 0.05601 0.05684 0.05937 0.08662 0.09229 0.10870 0.10934 0.11137 0.12604 0.13746 0.15263 0.15850 0.16000 0.16000 0.16001 0.16004 0.16010 0.16034 0.16265 0.17679 0.18905 0.20579 0.20805 0.22012 0.22583 0.23328 0.23400 0.24572 0.24873 0.24962 0.26992 0.29845 0.30187 0.31954 0.33984 0.34002 0.34108 0.34286 0.34360 0.34562 0.34785 0.35172 0.35239 0.35490 0.35906 0.36269 0.39085 0.40016 0.41485 0.44282 0.45427 0.45875 0.45987 0.46519 0.47212 0.50167 0.53567</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.64057663D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00068855 0.00000023</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000195 0.00000194</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="159">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="159">3.64425 3.56118 3.70946 3.57692 2.65010 2.63963 1.92244 2.83391 2.91006 2.75860 2.64539 2.71744 2.68245 2.89500 2.08618 2.08374 2.08663 2.08265 2.08203 2.09020 2.08902 2.66834 2.05507 2.66091 2.06545 2.66273 2.07075 2.69551 2.07053 2.07075 1.64420 1.70835 1.90711 2.18939 2.18668 1.84737 1.91294 1.90933 1.92773 1.87170 1.98910 2.24608 2.17970 1.85737 1.87228 2.34009 2.07080 1.87881 1.85821 1.91328 1.95138 1.94957 1.90988 1.90325 1.86155 1.89773 1.94413 1.93834 1.91666 1.92941 1.92898 1.92820 1.87744 1.89104 1.90760 1.87185 2.26805 2.14329 1.91617 2.10811 2.25890 2.07648 2.09531 2.11137 2.04651 2.12449 2.11218 2.11696 2.08793 2.07829 2.11233 2.08566 2.08519 0.55046 2.62950 -1.46103 -0.88018 -2.97519 1.24380 -0.16174 -2.23099 1.87531 -0.41184 -2.51325 1.70402 -0.00013 -3.13969 -3.14074 0.00288 -0.00080 3.14018 3.13982 -0.00239 -0.99281 2.15949 1.03600 -2.09488 -3.13895 0.01335 0.95741 3.03402 -1.13565 -1.03845 1.03817 -3.13150 3.10551 -1.10106 1.01246 -3.13385 0.00387 -0.00142 3.13630 3.13425 -0.00667 0.00137 -3.13955 0.00095 3.14070 -3.13747 0.00227 -3.13779 0.01146 -0.00041 -3.13435 0.86041 2.91028 -1.23052 2.89538 -1.33793 0.80445 -1.24083 0.80904 2.95142 3.13717 -0.00396 -0.00212 3.13994 -0.00148 -3.14080 3.13238 -0.00693 0.00016 3.14142 3.14129 -0.00064 0.00164 -3.13961 3.14097 -0.00029</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="159">-0.00010 -0.00001 0.00007 0.00000 0.00005 0.00011 0.00002 -0.00004 0.00008 0.00003 0.00002 0.00010 -0.00002 0.00009 0.00004 0.00000 0.00004 0.00002 0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00004 0.00002 0.00002 0.00007 0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00002 -0.00005 0.00005 0.00000 0.00001 -0.00002 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00004 0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00004 0.00001 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00002 -0.00001 -0.00002 -0.00004 -0.00002 0.00003 0.00005 0.00002 0.00000 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00004 0.00001 0.00003 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00004 0.00002 -0.00003 0.00001 -0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="159">0.00018 0.00003 -0.00017 -0.00010 -0.00002 0.00002 0.00000 0.00015 0.00016 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00019 0.00012 -0.00001 0.00001 0.00000 -0.00005 -0.00015 -0.00005 0.00011 -0.00004 0.00017 -0.00007 0.00013 -0.00006 0.00004 -0.00002 -0.00003 -0.00005 0.00010 -0.00001 -0.00005 -0.00003 0.00004 -0.00004 0.00002 0.00011 -0.00002 -0.00004 -0.00002 0.00003 0.00002 0.00003 -0.00002 -0.00007 0.00001 -0.00002 0.00000 0.00002 0.00004 -0.00005 0.00001 0.00001 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00064 -0.00061 -0.00054 0.00033 0.00037 0.00026 0.00073 0.00088 0.00062 -0.00057 -0.00054 -0.00058 -0.00016 -0.00025 0.00005 -0.00004 0.00050 0.00019 0.00029 -0.00001 0.00070 0.00022 0.00061 0.00013 0.00076 0.00028 0.00052 0.00052 0.00057 0.00063 0.00063 0.00068 0.00040 0.00041 0.00045 0.00010 0.00001 0.00051 0.00042 -0.00023 0.00011 -0.00062 -0.00028 -0.00022 -0.00014 -0.00015 -0.00007 0.00021 0.00002 0.00011 -0.00007 0.00012 0.00012 0.00005 0.00018 0.00018 0.00011 0.00018 0.00018 0.00011 0.00008 0.00007 -0.00002 -0.00003 -0.00007 -0.00012 0.00012 0.00007 0.00006 0.00005 0.00007 0.00006 -0.00002 -0.00001 0.00003 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="159">-0.00096 -0.00023 0.00035 0.00009 0.00009 0.00012 0.00004 -0.00024 -0.00006 0.00000 -0.00001 0.00009 -0.00001 0.00021 0.00011 0.00001 0.00011 0.00004 0.00007 -0.00008 0.00008 -0.00002 0.00003 -0.00002 0.00005 0.00002 0.00003 0.00008 0.00003 0.00002 -0.00021 -0.00028 -0.00004 0.00001 0.00003 0.00024 -0.00009 0.00044 -0.00032 0.00023 -0.00043 -0.00003 -0.00007 0.00010 -0.00006 -0.00001 0.00007 0.00019 -0.00012 0.00033 0.00010 -0.00025 -0.00023 0.00001 0.00017 -0.00005 0.00005 -0.00016 -0.00001 0.00000 -0.00012 -0.00003 0.00006 0.00008 0.00003 0.00004 0.00002 -0.00005 -0.00003 0.00003 0.00000 -0.00004 -0.00005 0.00009 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00079 0.00050 0.00019 -0.00026 -0.00042 -0.00025 -0.00100 -0.00086 -0.00027 0.00095 0.00078 0.00072 -0.00040 -0.00024 0.00002 0.00018 0.00093 0.00006 0.00051 -0.00036 0.00023 -0.00041 0.00029 -0.00035 0.00004 -0.00060 0.00034 0.00034 0.00027 -0.00028 -0.00029 -0.00035 0.00025 0.00024 0.00018 0.00024 -0.00023 0.00079 0.00032 -0.00053 0.00044 -0.00105 -0.00008 -0.00024 -0.00039 0.00014 -0.00001 0.00057 0.00020 0.00006 -0.00031 -0.00043 -0.00018 -0.00027 -0.00040 -0.00015 -0.00024 -0.00081 -0.00057 -0.00065 -0.00022 -0.00006 -0.00004 0.00013 -0.00008 -0.00022 0.00030 0.00016 0.00002 0.00015 -0.00014 -0.00001 0.00003 -0.00009 0.00017 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="159">-0.00078 -0.00020 0.00019 -0.00001 0.00007 0.00014 0.00003 -0.00009 0.00010 0.00000 0.00001 0.00011 -0.00002 0.00020 0.00009 0.00002 0.00010 0.00005 0.00006 -0.00007 0.00006 -0.00001 0.00001 0.00000 0.00006 0.00002 0.00003 0.00009 0.00003 0.00002 -0.00001 -0.00014 -0.00005 0.00001 0.00004 0.00020 -0.00024 0.00038 -0.00022 0.00018 -0.00026 -0.00009 0.00006 0.00004 -0.00002 -0.00003 0.00005 0.00015 -0.00002 0.00032 0.00005 -0.00028 -0.00019 -0.00002 0.00019 0.00005 0.00003 -0.00021 -0.00003 0.00003 -0.00010 -0.00001 0.00003 0.00001 0.00004 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00000 -0.00002 -0.00003 0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00016 -0.00011 -0.00035 0.00006 -0.00006 0.00001 -0.00027 0.00001 0.00035 0.00038 0.00024 0.00014 -0.00056 -0.00049 0.00007 0.00014 0.00143 0.00025 0.00080 -0.00038 0.00093 -0.00019 0.00090 -0.00022 0.00080 -0.00032 0.00086 0.00086 0.00084 0.00035 0.00034 0.00033 0.00066 0.00065 0.00064 0.00035 -0.00021 0.00130 0.00074 -0.00077 0.00054 -0.00167 -0.00036 -0.00047 -0.00053 -0.00001 -0.00007 0.00078 0.00022 0.00017 -0.00039 -0.00030 -0.00006 -0.00022 -0.00021 0.00002 -0.00013 -0.00063 -0.00039 -0.00055 -0.00014 0.00001 -0.00005 0.00010 -0.00015 -0.00034 0.00042 0.00023 0.00008 0.00020 -0.00006 0.00005 0.00001 -0.00010 0.00020 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="159">3.64347 3.56098 3.70965 3.57691 2.65017 2.63976 1.92248 2.83382 2.91016 2.75860 2.64540 2.71755 2.68242 2.89520 2.08627 2.08376 2.08673 2.08270 2.08209 2.09013 2.08907 2.66833 2.05509 2.66090 2.06551 2.66276 2.07078 2.69559 2.07055 2.07077 1.64419 1.70821 1.90706 2.18940 2.18672 1.84757 1.91270 1.90971 1.92751 1.87188 1.98884 2.24599 2.17976 1.85741 1.87227 2.34006 2.07085 1.87896 1.85818 1.91360 1.95143 1.94929 1.90969 1.90322 1.86174 1.89778 1.94416 1.93813 1.91663 1.92943 1.92888 1.92820 1.87748 1.89105 1.90765 1.87187 2.26806 2.14325 1.91618 2.10810 2.25891 2.07646 2.09529 2.11142 2.04650 2.12448 2.11220 2.11696 2.08793 2.07830 2.11235 2.08565 2.08519 0.55062 2.62939 -1.46137 -0.88012 -2.97525 1.24381 -0.16202 -2.23098 1.87566 -0.41146 -2.51301 1.70417 -0.00069 -3.14018 -3.14067 0.00302 0.00063 3.14043 3.14062 -0.00276 -0.99189 2.15930 1.03690 -2.09510 -3.13816 0.01303 0.95827 3.03488 -1.13480 -1.03810 1.03851 -3.13118 3.10617 -1.10040 1.01310 -3.13351 0.00365 -0.00012 3.13705 3.13348 -0.00612 -0.00031 -3.13991 0.00049 3.14016 -3.13748 0.00220 -3.13701 0.01168 -0.00024 -3.13474 0.86011 2.91022 -1.23074 2.89516 -1.33791 0.80431 -1.24146 0.80866 2.95088 3.13703 -0.00394 -0.00218 3.14004 -0.00163 -3.14113 3.13280 -0.00670 0.00025 -3.14157 3.14122 -0.00060 0.00166 -3.13971 3.14117 -0.00019</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">0.000109 0.000027 0.003002 0.000689</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.163094e-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="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">4 7 4 8 10 11 24 5 9 6 11 10 12 8 16 17 18 19 20 21 22 13 23 14 25 15 26 15 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.9285 1.8845 1.963 1.8928 1.4024 1.3968 1.0173 1.4996 1.5399 1.4598 1.3999 1.438 1.4195 1.532 1.104 1.1027 1.1042 1.1021 1.1018 1.1061 1.1055 1.412 1.0875 1.4081 1.093 1.4091 1.0958 1.4264 1.0957 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">4 4 10 10 11 1 1 1 2 2 5 4 4 6 5 5 10 1 1 1 8 8 16 2 2 2 7 7 18 4 4 4 20 20 21 3 3 6 3 3 5 6 6 14 10 10 15 12 12 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">7 8 11 24 24 2 5 9 5 9 9 6 11 11 10 12 12 8 16 17 16 17 17 7 18 19 18 19 19 20 21 22 21 22 22 6 13 13 5 23 23 14 25 25 15 26 26 15 27 27 14 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">94.2056 97.8814 109.2695 125.4429 125.2876 105.8465 109.6034 109.3964 110.4505 107.2405 113.9672 128.691 124.8875 106.4194 107.2739 134.0775 118.6482 107.648 106.4676 109.6228 111.8061 111.7023 109.4281 109.0481 106.6592 108.7319 111.3902 111.0584 109.8167 110.5468 110.5225 110.478 107.5697 108.3488 109.2977 107.2489 129.9496 122.8013 109.7883 120.786 129.4257 118.9734 120.0526 120.9724 117.2562 121.7245 121.0192 121.2928 119.6297 119.0774 121.0277 119.4998 119.4725</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">7 7 7 4 4 4 8 8 8 4 4 4 11 11 24 24 10 10 24 24 1 1 2 2 9 9 1 1 1 2 2 2 5 5 5 4 4 11 11 4 4 6 6 5 5 12 12 5 5 10 10 1 1 1 16 16 16 17 17 17 3 3 6 6 6 6 25 25 10 10 26 26 12 12 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">4 4 4 7 7 7 4 4 4 8 8 8 10 10 10 10 11 11 11 11 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 11 11 11 11 10 10 10 10 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">2 5 9 8 16 17 1 5 9 7 18 19 6 13 6 13 5 23 5 23 6 11 6 11 6 11 20 21 22 20 21 22 20 21 22 10 12 10 12 3 23 3 23 3 13 3 13 14 25 14 25 2 18 19 2 18 19 2 18 19 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">31.5392 150.6593 -83.7107 -50.4309 -170.4658 71.2643 -9.2672 -127.8265 107.4475 -23.5967 -143.9988 97.6334 -0.0072 -179.891 -179.9512 0.1651 -0.0458 179.9192 179.8983 -0.1367 -56.884 123.7296 59.3584 -120.028 -179.8487 0.7648 54.8553 173.8366 -65.0679 -59.4986 59.4826 -179.4218 177.9329 -63.0859 58.0097 -179.5566 0.2215 -0.0813 179.6969 179.5791 -0.382 0.0783 -179.8827 0.0547 179.9486 -179.7637 0.1303 -179.782 0.6565 -0.0234 -179.585 49.2977 166.7469 -70.5037 165.8929 -76.6579 46.0915 -71.0944 46.3548 169.1042 179.7464 -0.2266 -0.1215 179.9054 -0.085 -179.9544 179.4724 -0.397 0.0093 -180.01 179.9825 -0.0368 0.0941 -179.8866 179.9642</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.1538"
                                 y3="0.2632"
                                 z3="1.4869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.1433"
                                 y3="0.2830"
                                 z3="-1.5171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.7821"
                                 y3="-2.0226"
                                 z3="-0.0110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.6705"
                                 y3="-0.6972"
                                 z3="-0.0170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.1695"
                                 y3="-0.9654"
                                 z3="-0.0119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="0.8654" y3="0.0111" z3="0.0048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.3468"
                                 y3="1.3450"
                                 z3="0.6634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.7347"
                                 y3="1.7654"
                                 z3="-0.6562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.5679"
                                 y3="-1.9462"
                                 z3="-0.0346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.0796"
                                 y3="-0.6786"
                                 z3="0.0051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.4255"
                                 y3="-2.2060"
                                 z3="-0.0214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.8855"
                                 y3="1.4199"
                                 z3="0.0197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.3181"
                                 y3="-0.0273"
                                 z3="0.0197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.1169"
                                 y3="2.0850"
                                 z3="0.0347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.3134"
                                 y3="1.3705"
                                 z3="0.0348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.5554"
                                 y3="2.2155"
                                 z3="1.2926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.2889"
                                 y3="0.8053"
                                 z3="0.5182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.4906"
                                 y3="2.2532"
                                 z3="-1.2804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.9298"
                                 y3="2.4909"
                                 z3="-0.5246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.6382"
                                 y3="-1.7039"
                                 z3="-0.0420">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.3689"
                                 y3="-2.5692"
                                 z3="-0.9161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.3837"
                                 y3="-2.5823"
                                 z3="0.8408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.0150"
                                 y3="-3.2060"
                                 z3="-0.0342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.4670"
                                 y3="-2.7659"
                                 z3="-0.0146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.0154"
                                 y3="2.0141"
                                 z3="0.0440">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.2500"
                                 y3="-0.5826"
                                 z3="0.0200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.1390"
                                 y3="3.1715"
                                 z3="0.0521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.2585"
                                 y3="1.9073"
                                 z3="0.0480">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 13 N 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.2650999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H13NS2/c1-12(14-6-7-15-12)10-8-13-11-5-3-2-4-9(10)11/h2-5,8,13H,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,14,15,12,13,7,8,11,6,5,10,4,3,1,2/E:(6,7)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3/rA:28SSNCC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1s2;s4;s5;s1;s2s7;s4;s3s6;s3s5;s6;s10;s12;s13s14;s7;s7;s8;s8;s9;s9;s9;s11;s3;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  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>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  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="192">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="192">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  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|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="192">0.74104 1.22736 0.97765 1.00802 1.06985 0.85842 1.80144 1.79990 1.79541 0.21038 0.21074 0.21203 0.73992 0.71876 0.65395 0.61215 0.57768 0.48101 0.74104 1.22736 0.97761 1.00810 1.07020 0.85435 1.80924 1.79237 1.79513 0.20924 0.21185 0.21209 0.83874 0.62366 0.65001 0.82696 0.36635 0.48204 1.15907 0.83115 0.82801 0.70164 0.99707 0.99493 1.15992 0.11272 0.13988 0.45733 1.17444 0.81384 0.68436 0.98619 0.89730 0.86893 0.78516 0.20938 0.24654 0.17210 1.17424 0.81391 0.74339 0.33166 0.88022 0.90298 0.85662 -0.34350 -0.21900 0.22265 1.17422 0.81376 0.75332 0.42090 0.90772 0.93941 0.82202 -0.14203 -0.05177 0.20075 1.17425 0.81420 0.72062 0.73942 0.90548 0.91092 0.87165 0.16574 0.25469 0.11561 1.17426 0.81418 0.72047 0.74437 0.93689 0.87895 0.86939 0.28134 0.14167 0.11714 1.17426 0.81418 0.72758 0.65517 0.90404 0.86867 0.93358 0.20601 0.12519 0.23148 1.17425 0.81388 0.76139 0.26390 0.97534 0.81992 0.83855 -0.06006 0.00489 0.20399 1.17428 0.81409 0.75024 0.55126 0.81229 0.98509 0.83183 0.08837 0.18758 0.25235 1.17434 0.81394 0.75408 0.53262 0.94598 0.92238 0.76010 0.13147 0.07651 0.24006 1.17429 0.81413 0.74510 0.52548 0.92330 0.92824 0.79863 0.12910 0.08278 0.25842 1.17435 0.81411 0.75140 0.51736 0.91696 0.94036 0.77637 -0.02880 0.16806 0.25916 1.17437 0.81414 0.75431 0.51054 0.93981 0.91753 0.76984 0.09381 -0.01046 0.24908 0.51113 0.21691 0.51300 0.21473 0.51172 0.21463 0.51632 0.21589 0.51089 0.23731 0.51329 0.26417 0.51265 0.25919 0.51788 0.21472 0.49792 0.19599 0.52438 0.23645 0.52034 0.24973 0.52062 0.25462 0.52041 0.25355</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2900 -1.3502 0.0620</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3823</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.0837 -84.8022 -113.8602</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.6794 -0.4565 0.2235</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.8316 11.1132 -17.9448 -10.6794 -0.4565 0.2235</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">125.8706 -31.6586 0.8540 46.6993 0.6340 3.6322 39.9359 -4.2608 -0.7868 -0.2073</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3019.2918 -1097.0029 -542.0595 -80.5151 -12.7773 -35.9776 3.6398 0.4643 3.0876 -638.8429 -689.4829 -304.5862 3.7320 1.8974 -12.4072</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.101448"
                                 y3="0.454131"
                                 z3="1.515744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.119652"
                                 y3="0.433262"
                                 z3="-1.588885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.807105"
                                 y3="-2.07291"
                                 z3="-0.00732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.634147"
                                 y3="-0.628015"
                                 z3="-0.010534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.160382"
                                 y3="-0.905135"
                                 z3="0.001451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.946873"
                                 y3="0.04598"
                                 z3="0.02021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.555314"
                                 y3="1.287884"
                                 z3="0.654089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.055798"
                                 y3="1.814383"
                                 z3="-0.695059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.508845"
                                 y3="-1.895323"
                                 z3="-0.025979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.165569"
                                 y3="-0.717311"
                                 z3="0.014998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.41452"
                                 y3="-2.181397"
                                 z3="-0.016001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.031344"
                                 y3="1.462855"
                                 z3="0.036897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.443832"
                                 y3="-0.117583"
                                 z3="0.028472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.301604"
                                 y3="2.070334"
                                 z3="0.048242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.495895"
                                 y3="1.290415"
                                 z3="0.045078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.884511"
                                 y3="2.106663"
                                 z3="1.317383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.377259"
                                 y3="0.563388"
                                 z3="0.530038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.896008"
                                 y3="2.103071"
                                 z3="-1.350775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.376641"
                                 y3="2.671568"
                                 z3="-0.558755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.577316"
                                 y3="-1.628088"
                                 z3="0.002933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.334687"
                                 y3="-2.475429"
                                 z3="-0.951489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.285109"
                                 y3="-2.530371"
                                 z3="0.850776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.06776"
                                 y3="-3.155931"
                                 z3="-0.034498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.457561"
                                 y3="-2.855069"
                                 z3="-0.015053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.119547"
                                 y3="2.065457"
                                 z3="0.048016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.361403"
                                 y3="-0.716595"
                                 z3="0.025758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.379326"
                                 y3="3.163164"
                                 z3="0.061912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.468899"
                                 y3="1.794303"
                                 z3="0.056051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 13 N 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.2650999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H13NS2/c1-12(14-6-7-15-12)10-8-13-11-5-3-2-4-9(10)11/h2-5,8,13H,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,14,15,12,13,7,8,11,6,5,10,4,3,1,2/E:(6,7)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3/rA:28SSNCC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1s2;s4;s5;s1;s2s7;s4;s3s6;s3s5;s6;s10;s12;s13s14;s7;s7;s8;s8;s9;s9;s9;s11;s3;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 3.104752 0.000000 4.897187 4.919519 0.000000 1.928453 1.962961 3.732284 0.000000 2.812191 2.856433 2.287964 1.499641 0.000000 3.419863 3.484645 2.287018 2.667748 1.459789 0.000000 1.884495 2.796862 6.363013 2.793434 4.093999 4.713154 0.000000 2.765632 1.892826 6.263534 2.907744 4.032906 4.433986 1.531966 0.000000 2.839509 2.831334 4.319642 1.539936 2.548823 3.963934 3.419122 3.809034 0.000000 4.672466 4.717984 1.402371 3.800851 2.333561 1.438005 6.095715 5.846052 4.820740 0.000000 3.952511 3.966413 1.396831 2.571004 1.399880 2.290397 5.314557 5.335774 2.937346 2.282692 0.000000 3.608170 3.692154 3.620137 3.388042 2.651196 1.419489 4.631304 4.167021 4.879984 2.457655 3.696464 0.000000 5.769659 5.819934 2.550188 5.103718 3.689354 2.502324 7.166225 6.819178 6.212704 1.412024 3.665793 2.884086 0.000000 4.914523 4.990761 4.173019 4.772282 3.862250 2.435999 5.939930 5.414773 6.234770 2.791160 4.652143 1.408091 2.468209 0.000000 5.847433 5.910915 3.763869 5.477299 4.265056 2.836680 7.077461 6.614154 6.797858 2.408659 4.642422 2.470590 1.409058 1.426400 0.000000 2.439165 3.789643 7.184578 3.782322 4.967065 5.410300 1.103960 2.195932 4.439928 6.802536 6.216674 5.120524 7.766156 6.315066 7.533620 0.000000 2.482513 3.098960 6.744270 3.039131 4.496444 5.373455 1.102668 2.193652 3.137735 6.686856 5.549157 5.505017 7.866686 6.863689 7.921510 1.801224 0.000000 3.762496 2.449571 7.195080 3.790922 4.983243 5.437345 2.190909 1.104199 4.434687 6.823679 6.222454 5.158905 7.791462 6.353637 7.566310 2.668185 2.477838 0.000000 3.048984 2.477343 6.349636 3.426236 4.244813 4.274887 2.185142 1.102089 4.599763 5.696083 5.624627 3.664717 6.480903 4.755617 6.062910 2.472384 3.103605 1.805260 0.000000 2.966887 2.984600 5.402773 2.185459 3.492578 4.824011 2.987872 3.551026 1.101762 5.814670 4.030045 5.549309 7.181838 6.945652 7.651781 3.971210 2.391718 3.981914 4.499351 0.000000 3.837181 2.985464 4.267074 2.188399 2.846317 4.250922 4.269699 4.357550 1.106084 4.927208 2.918858 5.274196 6.317519 6.569522 7.012162 5.342780 3.949864 4.853845 5.162130 1.781301 0.000000 3.063195 3.842192 4.206163 2.187364 2.806636 4.215818 4.028793 4.675516 1.105461 4.877934 2.856760 5.254246 6.270446 6.545875 6.976214 4.927260 3.748507 5.376858 5.390299 1.789623 1.803783 0.000000 4.423989 4.416864 2.165362 2.973971 2.252988 3.359272 5.690754 5.836843 2.747381 3.307125 1.087498 4.748295 4.644007 5.738866 5.698769 6.640035 5.720473 6.636653 6.290113 3.827883 2.538289 2.468131 0.000000 5.837696 5.851577 1.017313 4.658526 3.264375 3.271010 7.332563 7.256950 5.058302 2.157817 2.151244 4.547665 2.910061 4.928278 4.273967 8.161865 7.661445 8.169158 7.362665 6.158372 4.897620 4.831977 2.543254 0.000000 3.111819 3.218310 4.469563 3.214602 2.984115 2.182552 3.804806 3.270782 4.754124 3.454142 4.257568 1.092990 3.977049 2.182063 3.464164 4.200651 4.765482 4.252377 2.639411 5.226003 5.257559 5.248660 5.225399 5.448107 0.000000 6.734916 6.777412 2.892253 5.996314 4.525780 3.498652 8.190675 7.870216 6.970824 2.195861 4.210140 3.979877 1.095791 3.465581 2.185764 8.811026 8.846291 8.833470 7.564558 7.990907 6.991862 6.938772 5.056825 2.863451 5.072835 0.000000 5.434134 5.515279 5.267704 5.521436 4.796335 3.430816 6.251984 5.650910 7.034929 3.886641 5.694811 2.169962 3.449289 1.095676 2.180414 6.475188 7.254613 6.519148 4.821422 7.644682 7.419072 7.402405 6.777056 6.019234 2.512321 4.356888 0.000000 6.862668 6.925840 4.695157 6.566524 5.359122 3.932250 8.062389 7.562119 7.893603 3.408111 5.678853 3.453551 2.169523 2.184817 1.095792 8.453875 8.943955 8.488001 6.928852 8.743978 8.095340 8.059219 6.715228 5.066280 4.357804 2.513380 2.498026 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8664262 0.3577883 0.3055680</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= 190 190 190 190 190 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7750 NPrTT= 38027 LenC2= 7107 LenP2D= 22914.</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= 192 RedAO= T EigKep= 6.47D-04 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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= 190 190 190 190 190 MxSgAt= 28 MxSgA2= 28.</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">-1314.81540619693</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1314.88873076034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073324563406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.03575335437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.147022594031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.03777305304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002019698670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.07510226376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037329210717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.07643765653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001335392768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.07645656089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018904367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.07649322452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036663626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.07622389211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000269332408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.07622436117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000469061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.07622427576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000085414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.07622462663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000350870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.07622464589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.07622464709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.07622464728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.07622464728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.07622464732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</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">-1315.07622465</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.311324296107e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.548270176501e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.697134334863e+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=175378974.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131886 IEndB=      131886 NGot=  4160749568 MDV=  3988965027</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3988965027 LenY=  3988927722</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=  18528 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.14094350e-01 -5.31195081e-01 2.43731167e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">16 16 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016659556 0.004147975 0.039857452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001022416 -0.000569348 -0.036860619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026009639 -0.019894596 -0.000398719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010670394 -0.025377433 0.000993168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048702882 0.001344490 0.003188111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013191972 0.024185919 0.000281646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016885013 0.008615607 -0.004634079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010839704 0.020756091 -0.001036781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006605403 -0.014019061 -0.001023711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024108796 -0.001404483 -0.000074739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009198706 -0.013719062 0.000148844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001413211 0.007219528 0.000773151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006593878 -0.002426229 0.000047429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016561081 0.009237993 -0.000090843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020255922 -0.006385170 -0.000180103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001442437 0.004007740 0.005997795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005373566 -0.001489395 -0.003980886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005059496 0.000580384 -0.005683927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006491112 0.003638179 0.004183402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001151893 0.005425128 -0.000169595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000915150 -0.001976419 -0.007515799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002137535 -0.001361288 0.006098018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005013858 -0.002276146 0.000043302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004308449 -0.004315980 -0.000150559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009126087 0.001234396 0.000024605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006804719 -0.003520390 0.000046133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000026100 0.005886873 0.000051323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005691744 0.002454695 0.000065979</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048702882</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011858273</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">-1315.09563263914</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.09564861976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015980629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.09564825626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000363508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.09564895395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000697693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.09564897968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.09564898768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.09564898792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.09564898803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.09564898803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-1315.09564899</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.310192886886e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.491391061421e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.669444191027e+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=175378974.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131886 IEndB=      131886 NGot=  4160749568 MDV=  3988965027</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3988965027 LenY=  3988927722</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=  18528 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="192">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192</array>
                     <array dataType="xsd:string" dictRef="x:label" size="192">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="192">-88.075085 -88.068100 -14.045667 -9.972372 -9.936585 -9.936006 -9.933384 -9.930138 -9.906355 -9.902687 -9.900737 -9.897448 -9.893318 -9.893112 -9.891522 -7.675824 -7.668614 -5.699159 -5.694982 -5.692232 -5.687742 -5.684497 -5.677159 -0.899367 -0.775124 -0.757904 -0.726790 -0.686831 -0.664548 -0.656978 -0.645430 -0.610683 -0.564984 -0.554081 -0.530369 -0.529557 -0.487066 -0.469264 -0.437528 -0.427637 -0.418734 -0.402417 -0.391651 -0.383162 -0.378949 -0.373626 -0.368585 -0.363395 -0.348841 -0.335410 -0.316125 -0.311857 -0.307424 -0.292121 -0.291231 -0.290193 -0.259748 -0.240082 -0.199251 -0.190045 -0.184714 -0.176318 -0.044376 -0.027348 -0.014583 -0.004342 0.018775 0.037544 0.049622 0.065848 0.086058 0.093614 0.108238 0.113841 0.126431 0.132033 0.134651 0.143281 0.147254 0.151726 0.157659 0.162715 0.174149 0.178450 0.196163 0.204975 0.205926 0.221883 0.229211 0.240322 0.253128 0.255448 0.265541 0.271656 0.282473 0.284257 0.290027 0.301217 0.310593 0.314283 0.320893 0.340268 0.346872 0.351448 0.352906 0.363266 0.367886 0.370456 0.375556 0.388283 0.401217 0.405009 0.414284 0.420444 0.425633 0.438766 0.441941 0.458670 0.472369 0.487894 0.501416 0.517285 0.523169 0.530199 0.531884 0.554672 0.573707 0.591260 0.612797 0.619707 0.632267 0.648658 0.662504 0.680674 0.691801 0.701443 0.718188 0.756742 0.811713 0.823067 0.831691 0.845400 0.867420 0.885186 0.900909 0.920970 0.934373 0.951742 0.961539 0.982866 0.995144 1.032283 1.064175 1.080948 1.096707 1.107345 1.122952 1.142272 1.154003 1.163001 1.196730 1.227838 1.230928 1.255449 1.282828 1.332705 1.346447 1.463520 1.484849 5.138757 5.173712 5.185747 5.211203 5.246198 5.263183 7.436175 7.454510 22.318463 22.497907 22.509546 22.577979 22.585120 22.610513 22.618325 22.633182 22.685282 22.693145 22.752016 22.801949 31.501145 191.676741 191.697731</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="192">121.096144 121.096227 22.045164 15.960914 15.955263 15.954005 15.957483 15.957548 15.954107 15.955247 15.952613 15.956622 15.954578 15.955913 15.956165 18.393082 18.393402 17.453695 17.459683 17.453644 17.460191 17.473599 17.474026 1.825318 1.575747 1.548019 1.542453 1.528312 1.675660 2.135211 1.679555 1.646989 1.482236 1.747337 1.604038 1.618152 1.249285 1.736495 1.402108 1.059496 1.272121 1.278772 1.290116 1.165961 1.226863 1.318232 1.127767 1.329239 1.217523 1.353393 1.460671 1.415432 1.535768 1.262699 1.325719 1.596703 1.843928 1.291566 1.272215 1.891216 1.602225 1.692586 1.532651 1.998105 1.702018 1.681668 2.178591 1.871491 1.263842 1.848687 1.212743 1.207885 1.235752 1.298577 1.168180 1.815584 1.222593 1.151207 1.118911 1.253215 1.283324 1.280979 1.296287 1.082994 1.518660 1.197063 1.206241 1.369947 1.381760 1.535966 1.335984 1.385400 1.449743 1.370795 1.327510 1.395996 1.543664 1.571322 1.530545 1.500103 2.039505 1.478403 1.804960 2.201871 1.736396 1.517008 1.777676 1.876637 1.645235 1.585427 1.853777 1.684041 2.060435 1.868270 2.008671 2.206026 2.205735 1.833350 2.323764 2.362954 2.447881 1.948807 2.081634 2.092828 2.086761 2.445496 2.454569 1.864111 2.199311 2.482452 2.620995 2.772011 2.571799 2.592862 2.840827 2.653281 2.790300 2.145230 2.399963 2.852814 2.909269 2.528964 3.019559 2.623998 2.969450 2.939470 3.138256 3.018751 3.055473 2.988848 2.874408 2.942099 2.740834 2.630254 2.836787 2.682405 2.755078 2.702601 2.800172 2.609842 3.126763 2.777234 3.041351 2.950182 2.732997 2.813190 2.872826 3.241294 3.493971 13.898713 13.887714 13.846002 13.840972 13.869750 13.871464 29.726354 29.733776 57.409240 57.407811 57.409066 57.411117 57.403666 57.393424 57.395087 57.392149 57.395291 57.398138 57.389627 57.381035 80.072064 495.203728 495.229428</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.310192886886D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1270.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue May  9 10:59:38 2017</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">S S N C C C C C C C C C C C C H H H H H H H H H H H H H</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  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="192">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="192">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  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|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="192">0.74108 1.22729 0.97856 1.00770 1.07438 0.88028 1.79729 1.80145 1.79547 0.21131 0.21085 0.21228 0.68209 0.73319 0.65022 0.55272 0.67463 0.53963 0.74108 1.22730 0.97847 1.00792 1.07366 0.87195 1.80579 1.79457 1.79378 0.21013 0.21186 0.21273 0.78960 0.64593 0.62601 0.78179 0.49352 0.52190 1.15912 0.83115 0.82527 0.72735 0.98308 0.98543 1.15473 0.13304 0.15087 0.46348 1.17460 0.81383 0.69193 0.96328 0.89493 0.83895 0.74309 0.13393 0.22700 0.20702 1.17427 0.81396 0.74214 0.36892 0.88268 0.89034 0.84912 -0.32108 -0.20523 0.22325 1.17431 0.81381 0.75025 0.48005 0.88511 0.92804 0.81018 -0.13701 -0.05342 0.21109 1.17435 0.81421 0.71966 0.75185 0.86415 0.91350 0.85864 0.16161 0.25704 0.11625 1.17437 0.81422 0.72120 0.74526 0.90675 0.86721 0.85723 0.25861 0.16986 0.11097 1.17427 0.81421 0.72690 0.67309 0.90687 0.86251 0.92981 0.20736 0.12184 0.21861 1.17433 0.81394 0.75976 0.31163 0.96031 0.80318 0.82949 -0.08672 0.00180 0.21092 1.17435 0.81413 0.75129 0.55050 0.80095 0.97326 0.82186 0.08370 0.18106 0.25900 1.17438 0.81398 0.75353 0.55151 0.94153 0.91557 0.75414 0.13469 0.09458 0.23838 1.17432 0.81416 0.74493 0.53530 0.91417 0.92265 0.79644 0.11611 0.08277 0.26267 1.17440 0.81415 0.75162 0.52792 0.90454 0.93257 0.77159 -0.03470 0.16150 0.26318 1.17442 0.81418 0.75403 0.52755 0.92952 0.90752 0.76394 0.09887 -0.00960 0.25411 0.50729 0.22815 0.50989 0.22832 0.50790 0.23098 0.51029 0.22352 0.51030 0.24654 0.50810 0.26542 0.50886 0.26641 0.51533 0.21669 0.49364 0.20001 0.51482 0.23433 0.51511 0.25807 0.51637 0.26478 0.51625 0.26312</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">S S N C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.229568 0.212005 -0.413517 -0.688566 0.581638 0.137591 -0.631261 -0.625683 -0.635483 0.221370 -0.410095 -0.372281 -0.363518 -0.266769 -0.214521 0.264565 0.261795 0.261122 0.266183 0.243160 0.226481 0.224726 0.267984 0.306348 0.250855 0.226821 0.218856 0.220627</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.87915239e-02 -7.09404296e-01 7.19502178e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0732 -1.8031 0.1829</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8139</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.7905 -85.2484 -114.4020</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.3078 -0.6595 0.3405</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.6898 10.2319 -18.9217 -10.3078 -0.6595 0.3405</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">108.7763 -46.1476 1.8964 45.7887 -2.1663 3.7316 35.8636 -9.1335 -0.5373 0.0720</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3178.8793 -1096.9482 -572.2549 -43.6094 -22.9000 10.7787 5.6245 -13.0865 6.0346 -670.4578 -734.5018 -311.8477 2.6109 -2.8052 4.3117</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1315.095649</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.302E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.186E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.4606833,7.6071426,-14.067826,-7.6635836,-0.4902901,0.2531373</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H13N1S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0287915 -0.7094043 0.0719502</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.1014475"
                        y3="0.45413073"
                        z3="1.51574358">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000089725 -0.000035871 -0.000082664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000006237 0.000022190 -0.000054195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000102443 -0.000048988 -0.000077274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000045462 0.000118777 0.000113161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000079524 -0.000026392 -0.000100972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000072437 0.000105449 0.000062756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000046293 -0.000083266 0.000134383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000012215 -0.000011903 -0.000124408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000010454 -0.000146753 -0.000045517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000091382 -0.000001416 -0.000004187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000078026 0.000010422 0.000123868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000029686 -0.000017944 0.000046141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000019376 -0.000000912 -0.000003453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000056170 0.000018642 -0.000003959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000046788 -0.000017953 -0.000004218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000016878 0.000014571 0.000036506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000022868 0.000024914 -0.000033470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000037316 0.000013347 -0.000016028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003068 0.000013275 0.000047563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000017038 0.000002216 0.000001762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000008486 0.000039322 0.000017146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001116 0.000001923 0.000023154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000220 -0.000004337 -0.000004481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000015699 -0.000015544 -0.000016053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000039906 0.000007647 -0.000011447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000015239 -0.000008063 -0.000007815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001523 0.000016270 -0.000006949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000007474 0.000010377 -0.000009347</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="-2.11965213"
                        y3="0.43326204"
                        z3="-1.58888521"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.80710475"
                        y3="-2.07290981"
                        z3="-0.00731994"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.63414719"
                        y3="-0.62801507"
                        z3="-0.01053366"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.16038228"
                        y3="-0.90513455"
                        z3="0.00145074"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.94687281"
                        y3="0.04597963"
                        z3="0.02021023"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.55531421"
                        y3="1.28788381"
                        z3="0.6540894"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.05579821"
                        y3="1.81438288"
                        z3="-0.69505903"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.50884482"
                        y3="-1.89532252"
                        z3="-0.02597924"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.16556854"
                        y3="-0.71731081"
                        z3="0.01499815"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.4145198"
                        y3="-2.18139738"
                        z3="-0.01600116"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.03134383"
                        y3="1.46285462"
                        z3="0.03689697"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.4438322"
                        y3="-0.11758311"
                        z3="0.02847232"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.30160383"
                        y3="2.07033408"
                        z3="0.04824186"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.49589548"
                        y3="1.29041465"
                        z3="0.04507795"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.88451136"
                        y3="2.10666251"
                        z3="1.3173829"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.37725886"
                        y3="0.56338797"
                        z3="0.53003776"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.89600765"
                        y3="2.10307061"
                        z3="-1.35077527"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.37664054"
                        y3="2.67156841"
                        z3="-0.55875451"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.57731586"
                        y3="-1.62808837"
                        z3="0.00293337"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.33468726"
                        y3="-2.47542891"
                        z3="-0.95148851"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.28510876"
                        y3="-2.53037083"
                        z3="0.85077564"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.06776025"
                        y3="-3.15593105"
                        z3="-0.03449843"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.4575609"
                        y3="-2.85506911"
                        z3="-0.01505259"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.11954674"
                        y3="2.06545743"
                        z3="0.04801557"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.36140313"
                        y3="-0.71659484"
                        z3="0.02575756"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.37932565"
                        y3="3.16316446"
                        z3="0.06191235"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.46889923"
                        y3="1.79430254"
                        z3="0.05605118"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.2650999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H13NS2/c1-12(14-6-7-15-12)10-8-13-11-5-3-2-4-9(10)11/h2-5,8,13H,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,14,15,12,13,7,8,11,6,5,10,4,3,1,2/E:(6,7)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3/rA:28SSNCC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1s2;s4;s5;s1;s2s7;s4;s3s6;s3s5;s6;s10;s12;s13s14;s7;s7;s8;s8;s9;s9;s9;s11;s3;s12;s13;s14;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-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000041233</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-May-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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H13NS2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.10145"
                        y3="0.45413"
                        z3="1.51574"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-2.11965"
                        y3="0.43326"
                        z3="-1.58889"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.80711"
                        y3="-2.07291"
                        z3="-0.00732"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.63415"
                        y3="-0.62802"
                        z3="-0.01053"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.16038"
                        y3="-0.90514"
                        z3="0.00145"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.94687"
                        y3="0.04598"
                        z3="0.02021"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.55531"
                        y3="1.28788"
                        z3="0.65409"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.0558"
                        y3="1.81438"
                        z3="-0.69506"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.50884"
                        y3="-1.89532"
                        z3="-0.02598"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.16557"
                        y3="-0.71731"
                        z3="0.0150"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.41452"
                        y3="-2.1814"
                        z3="-0.0160"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.03134"
                        y3="1.46286"
                        z3="0.0369"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.44383"
                        y3="-0.11758"
                        z3="0.02847"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.3016"
                        y3="2.07033"
                        z3="0.04824"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.49589"
                        y3="1.29042"
                        z3="0.04508"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.88451"
                        y3="2.10666"
                        z3="1.31738"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.37726"
                        y3="0.56339"
                        z3="0.53004"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.89601"
                        y3="2.10307"
                        z3="-1.35078"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.37664"
                        y3="2.67157"
                        z3="-0.55876"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.57732"
                        y3="-1.62809"
                        z3="0.00293"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.33469"
                        y3="-2.47543"
                        z3="-0.95149"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.28511"
                        y3="-2.53037"
                        z3="0.85078"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.06776"
                        y3="-3.15593"
                        z3="-0.0345"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.45756"
                        y3="-2.85507"
                        z3="-0.01505"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.11955"
                        y3="2.06546"
                        z3="0.04802"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.3614"
                        y3="-0.7166"
                        z3="0.02576"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.37933"
                        y3="3.16316"
                        z3="0.06191"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.4689"
                        y3="1.7943"
                        z3="0.05605"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
               </bondArray>
               <formula concise="C 12 H 13 N 1 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.2650999999999</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/C12H13NS2/c1-12(14-6-7-15-12)10-8-13-11-5-3-2-4-9(10)11/h2-5,8,13H,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,14,15,12,13,7,8,11,6,5,10,4,3,1,2/E:(6,7)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3/rA:28SSNCC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1s2;s4;s5;s1;s2s7;s4;s3s6;s3s5;s6;s10;s12;s13s14;s7;s7;s8;s8;s9;s9;s9;s11;s3;s12;s13;s14;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-7274.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=000041233-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000041233</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">32 32 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">31.9720718 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000276 0.000075 0.041995 0.012251</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">-6.722558e-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">1196.6583050190</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">436</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">192</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.101448"
                                 y3="0.454131"
                                 z3="1.515744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.119652"
                                 y3="0.433262"
                                 z3="-1.588885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.807105"
                                 y3="-2.07291"
                                 z3="-0.00732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.634147"
                                 y3="-0.628015"
                                 z3="-0.010534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.160382"
                                 y3="-0.905135"
                                 z3="0.001451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.946873"
                                 y3="0.04598"
                                 z3="0.02021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.555314"
                                 y3="1.287884"
                                 z3="0.654089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.055798"
                                 y3="1.814383"
                                 z3="-0.695059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.508845"
                                 y3="-1.895323"
                                 z3="-0.025979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.165569"
                                 y3="-0.717311"
                                 z3="0.014998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.41452"
                                 y3="-2.181397"
                                 z3="-0.016001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.031344"
                                 y3="1.462855"
                                 z3="0.036897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.443832"
                                 y3="-0.117583"
                                 z3="0.028472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.301604"
                                 y3="2.070334"
                                 z3="0.048242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.495895"
                                 y3="1.290415"
                                 z3="0.045078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.884511"
                                 y3="2.106663"
                                 z3="1.317383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.377259"
                                 y3="0.563388"
                                 z3="0.530038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.896008"
                                 y3="2.103071"
                                 z3="-1.350775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.376641"
                                 y3="2.671568"
                                 z3="-0.558755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.577316"
                                 y3="-1.628088"
                                 z3="0.002933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.334687"
                                 y3="-2.475429"
                                 z3="-0.951489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.285109"
                                 y3="-2.530371"
                                 z3="0.850776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.06776"
                                 y3="-3.155931"
                                 z3="-0.034498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.457561"
                                 y3="-2.855069"
                                 z3="-0.015053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.119547"
                                 y3="2.065457"
                                 z3="0.048016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.361403"
                                 y3="-0.716595"
                                 z3="0.025758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.379326"
                                 y3="3.163164"
                                 z3="0.061912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.468899"
                                 y3="1.794303"
                                 z3="0.056051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 13 N 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.2650999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H13NS2/c1-12(14-6-7-15-12)10-8-13-11-5-3-2-4-9(10)11/h2-5,8,13H,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,14,15,12,13,7,8,11,6,5,10,4,3,1,2/E:(6,7)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3/rA:28SSNCC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1s2;s4;s5;s1;s2s7;s4;s3s6;s3s5;s6;s10;s12;s13s14;s7;s7;s8;s8;s9;s9;s9;s11;s3;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 3.104753 0.000000 4.897188 4.919519 0.000000 1.928454 1.962961 3.732284 0.000000 2.812192 2.856434 2.287964 1.499641 0.000000 3.419864 3.484645 2.287018 2.667748 1.459789 0.000000 1.884495 2.796862 6.363013 2.793434 4.094000 4.713154 0.000000 2.765632 1.892826 6.263534 2.907744 4.032907 4.433986 1.531965 0.000000 2.839510 2.831334 4.319642 1.539937 2.548824 3.963935 3.419122 3.809035 0.000000 4.672467 4.717985 1.402371 3.800851 2.333562 1.438006 6.095715 5.846052 4.820740 0.000000 3.952511 3.966413 1.396831 2.571004 1.399879 2.290397 5.314557 5.335774 2.937346 2.282692 0.000000 3.608171 3.692154 3.620137 3.388042 2.651197 1.419489 4.631304 4.167021 4.879985 2.457655 3.696464 0.000000 5.769659 5.819934 2.550188 5.103718 3.689353 2.502324 7.166225 6.819177 6.212704 1.412024 3.665793 2.884086 0.000000 4.914523 4.990761 4.173019 4.772282 3.862251 2.435999 5.939930 5.414773 6.234771 2.791160 4.652142 1.408091 2.468209 0.000000 5.847433 5.910915 3.763869 5.477298 4.265056 2.836679 7.077461 6.614153 6.797858 2.408658 4.642422 2.470590 1.409058 1.426399 0.000000 2.439164 3.789643 7.184578 3.782323 4.967066 5.410300 1.103960 2.195932 4.439929 6.802537 6.216674 5.120524 7.766156 6.315066 7.533619 0.000000 2.482513 3.098961 6.744270 3.039132 4.496445 5.373455 1.102668 2.193652 3.137736 6.686857 5.549158 5.505017 7.866686 6.863689 7.921509 1.801225 0.000000 3.762496 2.449571 7.195081 3.790922 4.983244 5.437345 2.190909 1.104200 4.434688 6.823680 6.222454 5.158906 7.791462 6.353638 7.566310 2.668185 2.477839 0.000000 3.048984 2.477342 6.349636 3.426236 4.244813 4.274887 2.185141 1.102089 4.599763 5.696083 5.624627 3.664717 6.480903 4.755618 6.062910 2.472384 3.103605 1.805259 0.000000 2.966887 2.984599 5.402773 2.185459 3.492578 4.824012 2.987872 3.551025 1.101763 5.814670 4.030045 5.549309 7.181838 6.945652 7.651781 3.971210 2.391718 3.981914 4.499351 0.000000 3.837181 2.985464 4.267074 2.188399 2.846317 4.250922 4.269700 4.357550 1.106084 4.927208 2.918858 5.274197 6.317519 6.569522 7.012162 5.342780 3.949865 4.853845 5.162129 1.781301 0.000000 3.063195 3.842192 4.206164 2.187365 2.806637 4.215819 4.028794 4.675517 1.105461 4.877935 2.856761 5.254247 6.270446 6.545875 6.976214 4.927260 3.748508 5.376858 5.390299 1.789623 1.803784 0.000000 4.423990 4.416864 2.165362 2.973971 2.252988 3.359272 5.690754 5.836843 2.747381 3.307125 1.087498 4.748296 4.644007 5.738866 5.698768 6.640035 5.720473 6.636654 6.290113 3.827883 2.538289 2.468131 0.000000 5.837697 5.851576 1.017313 4.658526 3.264374 3.271010 7.332563 7.256950 5.058302 2.157816 2.151244 4.547665 2.910061 4.928278 4.273967 8.161865 7.661445 8.169158 7.362665 6.158372 4.897620 4.831978 2.543254 0.000000 3.111819 3.218310 4.469563 3.214601 2.984116 2.182551 3.804806 3.270782 4.754124 3.454142 4.257567 1.092990 3.977049 2.182062 3.464163 4.200651 4.765482 4.252377 2.639412 5.226003 5.257558 5.248660 5.225398 5.448106 0.000000 6.734917 6.777412 2.892252 5.996314 4.525779 3.498652 8.190674 7.870216 6.970824 2.195860 4.210139 3.979877 1.095792 3.465581 2.185765 8.811026 8.846291 8.833470 7.564558 7.990907 6.991862 6.938772 5.056825 2.863451 5.072835 0.000000 5.434135 5.515279 5.267704 5.521436 4.796335 3.430816 6.251984 5.650910 7.034929 3.886641 5.694810 2.169961 3.449289 1.095676 2.180412 6.475188 7.254614 6.519149 4.821423 7.644682 7.419072 7.402405 6.777056 6.019234 2.512321 4.356887 0.000000 6.862669 6.925839 4.695157 6.566523 5.359122 3.932249 8.062388 7.562118 7.893604 3.408111 5.678853 3.453550 2.169523 2.184816 1.095792 8.453874 8.943955 8.488001 6.928853 8.743978 8.095340 8.059219 6.715228 5.066280 4.357804 2.513381 2.498025 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H13NS2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.736459"
                                 y3="-0.240214"
                                 z3="-1.535497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-1.776884"
                                 y3="-0.235212"
                                 z3="1.568988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.332032"
                                 y3="1.990399"
                                 z3="0.03109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.204197"
                                 y3="0.797042"
                                 z3="0.000645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.285737"
                                 y3="0.967388"
                                 z3="0.001008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.32179"
                                 y3="-0.060867"
                                 z3="-0.015491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.253107"
                                 y3="-0.971859"
                                 z3="-0.689452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.803118"
                                 y3="-1.540391"
                                 z3="0.660066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.985524"
                                 y3="2.123937"
                                 z3="0.017427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.592178"
                                 y3="0.612652"
                                 z3="0.003164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.950839"
                                 y3="2.198826"
                                 z3="0.030345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.304208"
                                 y3="-1.480033"
                                 z3="-0.04014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.824036"
                                 y3="-0.077475"
                                 z3="-0.004685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.52751"
                                 y3="-2.177326"
                                 z3="-0.045965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.774769"
                                 y3="-1.485454"
                                 z3="-0.029435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.635282"
                                 y3="-1.761138"
                                 z3="-1.360055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.021712"
                                 y3="-0.190756"
                                 z3="-0.566973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.66692"
                                 y3="-1.771444"
                                 z3="1.307922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.186381"
                                 y3="-2.443488"
                                 z3="0.523497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.070203"
                                 y3="1.934493"
                                 z3="-0.020837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.777164"
                                 y3="2.684884"
                                 z3="0.947668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.709963"
                                 y3="2.746053"
                                 z3="-0.853826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.539809"
                                 y3="3.20544"
                                 z3="0.051248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.037008"
                                 y3="2.723638"
                                 z3="0.048265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.351524"
                                 y3="-2.015347"
                                 z3="-0.061507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.782285"
                                 y3="0.453889"
                                 z3="0.008297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.526493"
                                 y3="-3.272824"
                                 z3="-0.065686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.709046"
                                 y3="-2.058026"
                                 z3="-0.036413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 13 N 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.2650999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H13NS2/c1-12(14-6-7-15-12)10-8-13-11-5-3-2-4-9(10)11/h2-5,8,13H,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,14,15,12,13,7,8,11,6,5,10,4,3,1,2/E:(6,7)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3/rA:28SSNCC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1s2;s4;s5;s1;s2s7;s4;s3s6;s3s5;s6;s10;s12;s13s14;s7;s7;s8;s8;s9;s9;s9;s11;s3;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8664261 0.3577883 0.3055680</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7750 NPrTT= 38027 LenC2= 7107 LenP2D= 22914.</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= 192 RedAO= T EigKep= 6.47D-04 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28.</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">-1314.84999450718</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1314.90834786619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058353359009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.04878991557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.140442049380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.05361218393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004822268358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.09304117083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039428986899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.09544487848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002403707651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.09547732309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032444609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.09551754609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040223001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.09551941061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001864521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.09569615287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000176742257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.09569662443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000471568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.09569653188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000092548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.09569678778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000255892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.09569679297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.09569679395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.09569679406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.09569679401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.09569679409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</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">-1315.09569679</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.310192620638e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.491390234378e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.669443611927e+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=175379290.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      132202 IEndB=      132202 NGot=  4160749568 MDV=  3988964711</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3988964711 LenY=  3988927406</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=  18528 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 4160749092 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=175255468.</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= 18528 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 9.26D-15 1.15D-09 XBig12= 4.15D+02 9.22D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 9.26D-15 1.15D-09 XBig12= 8.17D+01 1.29D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 9.26D-15 1.15D-09 XBig12= 6.42D-01 9.81D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 9.26D-15 1.15D-09 XBig12= 2.33D-04 1.33D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 4 Test12= 9.26D-15 1.15D-09 XBig12= 5.45D-08 2.09D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 9.26D-15 1.15D-09 XBig12= 4.89D-12 1.51D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.26D-15 1.15D-09 XBig12= 1.54D-15 4.00D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 410 with 87 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 167.48 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">212.052 5.449 181.757 -0.603 1.409 108.637</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">369.545 31.747 394.390 -3.997 6.409 209.576</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">PT1160.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue May  9 11:02:27 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-88.07510 -88.06812 -14.04567 -9.97238 -9.93658 -9.93601 -9.93339 -9.93015 -9.90635 -9.90269 -9.90074 -9.89745 -9.89332 -9.89311 -9.89152 -7.67584 -7.66863 -5.69917 -5.69500 -5.69225 -5.68776 -5.68452 -5.67718 -0.89937 -0.77513 -0.75790 -0.72679 -0.68683 -0.66455 -0.65699 -0.64543 -0.61069 -0.56499 -0.55408 -0.53037 -0.52956 -0.48706 -0.46927 -0.43753 -0.42764 -0.41873 -0.40242 -0.39165 -0.38316 -0.37895 -0.37363 -0.36859 -0.36340 -0.34885 -0.33541 -0.31613 -0.31186 -0.30743 -0.29212 -0.29123 -0.29019 -0.25975 -0.24008 -0.19925 -0.19006 -0.18472 -0.17632</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="130">-0.04438 -0.02736 -0.01459 -0.00434 0.01877 0.03753 0.04962 0.06585 0.08605 0.09361 0.10823 0.11384 0.12642 0.13203 0.13465 0.14328 0.14726 0.15172 0.15766 0.16271 0.17415 0.17846 0.19616 0.20497 0.20593 0.22188 0.22921 0.24030 0.25309 0.25545 0.26554 0.27165 0.28247 0.28425 0.29002 0.30122 0.31058 0.31428 0.32088 0.34026 0.34687 0.35144 0.35289 0.36325 0.36787 0.37046 0.37554 0.38827 0.40121 0.40499 0.41428 0.42042 0.42563 0.43876 0.44193 0.45864 0.47236 0.48789 0.50141 0.51728 0.52316 0.53019 0.53188 0.55467 0.57370 0.59124 0.61281 0.61970 0.63226 0.64864 0.66249 0.68066 0.69178 0.70143 0.71819 0.75673 0.81171 0.82309 0.83169 0.84541 0.86739 0.88519 0.90092 0.92098 0.93437 0.95175 0.96153 0.98287 0.99514 1.03229 1.06417 1.08094 1.09670 1.10736 1.12298 1.14229 1.15400 1.16301 1.19674 1.22783 1.23093 1.25545 1.28282 1.33269 1.34644 1.46352 1.48484 5.13875 5.17370 5.18575 5.21121 5.24620 5.26319 7.43617 7.45450 22.31846 22.49790 22.50954 22.57798 22.58512 22.61051 22.61832 22.63318 22.68528 22.69315 22.75202 22.80195 31.50114 191.67672 191.69771</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">S S N C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">0.229543 0.212013 -0.413564 -0.688482 0.581523 0.137359 -0.631222 -0.625644 -0.635444 0.221461 -0.410071 -0.372154 -0.363555 -0.266723 -0.214522 0.264560 0.261791 0.261120 0.266183 0.243143 0.226482 0.224724 0.267967 0.306351 0.250853 0.226835 0.218843 0.220629</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 N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.229543 0.212013 -0.107212 -0.688482 0.581523 0.137359 -0.104871 -0.098341 0.058904 0.221461 -0.142104 -0.121301 -0.136720 -0.047880 0.006107</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.27141149e-02 7.09945797e-01 -6.78486998e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.12052154e+02 5.44885610e+00 1.81757001e+02 -6.03052190e-01 1.40903062e+00 1.08637015e+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">-10.3244 -0.0008 0.0005 0.0015 5.1170 12.2330 40.2099 45.2383 78.9880</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">40.0850 45.0201 78.9392 119.7623 178.5648 220.3383 229.3441 252.0863 288.0448 292.8917 302.6076 348.5357 363.7556 418.8592 421.9286 437.4069 489.4643 514.8517 570.2512 573.3719 593.7401 609.0159 625.2963 639.6853 678.6105 741.3408 746.8812 762.1907 769.5411 810.2917 849.4621 851.5077 867.9027 931.6164 950.0073 971.8969 996.9137 1005.4708 1011.4927 1058.2948 1065.2938 1100.1853 1105.2273 1123.2549 1140.3128 1150.7748 1167.0711 1245.0030 1258.1061 1260.3680 1290.1443 1297.1032 1339.5944 1387.6366 1389.7905 1420.3613 1429.0203 1443.4259 1455.2316 1460.0281 1467.7140 1483.4560 1540.9228 1587.1047 1631.6952 2981.1483 3017.5805 3025.1781 3075.1468 3086.5950 3103.1228 3103.8858 3124.7331 3136.9055 3156.0157 3175.4827 3232.7342 3612.3014</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">5.0495 3.6703 6.2150 6.9179 4.8071 4.0095 2.1351 6.3336 1.5101 2.6368 1.8645 7.9007 7.7258 5.3110 3.0090 3.6756 4.7044 1.2690 6.2441 3.0633 3.6275 5.4689 6.3205 3.6323 3.0105 3.9700 1.4085 4.7999 2.7291 1.5910 1.5517 1.6063 5.1011 1.3911 1.4502 1.3108 4.9155 2.3999 2.0930 1.5321 2.1423 1.7167 1.0517 1.8559 1.4105 1.5629 1.1488 1.5631 2.3369 1.3377 1.1764 2.5183 2.4523 2.5293 1.4885 2.5571 1.0872 1.0981 3.6844 1.0644 1.0527 3.0127 5.4034 6.3340 7.0784 1.0364 1.0547 1.0590 1.1001 1.1071 1.0984 1.1082 1.0853 1.0906 1.0966 1.0968 1.0978 1.0809</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0048 0.0044 0.0228 0.0585 0.0903 0.1147 0.0662 0.2371 0.0738 0.1333 0.1006 0.5655 0.6023 0.5490 0.3156 0.4143 0.6640 0.1982 1.1963 0.5934 0.7534 1.1951 1.4560 0.8757 0.8168 1.2855 0.4629 1.6429 0.9522 0.6155 0.6597 0.6862 2.2639 0.7113 0.7711 0.7295 2.8783 1.4295 1.2617 1.0110 1.4324 1.2243 0.7569 1.3796 1.0806 1.2195 0.9219 1.4275 2.1793 1.2520 1.1537 2.4964 2.5928 2.8694 1.6939 3.0394 1.3081 1.3480 4.5970 1.3368 1.3361 3.9062 7.5592 9.4003 11.1037 5.4270 5.6586 5.7102 6.1293 6.2143 6.2318 6.2904 6.2438 6.3229 6.4354 6.5161 6.7597 8.3104</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">0.8166 2.3746 2.5099 1.2702 0.0238 7.3107 2.2805 0.8913 1.0344 0.3670 0.0822 0.5552 1.8700 6.3433 8.6751 0.4615 7.5776 85.1335 5.3607 6.0461 28.7603 8.4169 4.9640 0.6417 4.8470 26.2942 95.0505 3.7823 27.4030 4.9916 0.7074 7.6715 2.7978 1.1657 6.4231 0.2827 7.3459 6.3376 12.8254 20.7148 32.0855 7.6938 1.8011 45.4334 0.4204 2.6287 0.0223 18.5491 0.9477 4.4142 12.9396 5.2065 12.3740 75.1809 3.1516 10.6790 10.1770 4.8221 22.6972 8.1204 9.3424 0.9383 49.2838 1.4097 2.7801 22.0641 19.0764 48.6914 18.9537 1.0954 17.8717 25.4510 0.3441 18.2545 37.8704 12.8152 0.4012 71.4620</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">16 16 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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                        z3="0.061912"/>
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                        y3="1.794303"
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                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H13NS2/c1-12(14-6-7-15-12)10-8-13-11-5-3-2-4-9(10)11/h2-5,8,13H,6-7H2,1H3">
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            </molecule>
         </module>
      </module>
   </module>
</module>
