<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000026234</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Apr-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="Cl"
                        id="a1"
                        x3="-0.9429"
                        y3="-3.2568"
                        z3="0.2929"/>
                  <atom elementType="S" id="a2" x3="0.4468" y3="1.8139" z3="0.0115"/>
                  <atom elementType="S"
                        id="a3"
                        x3="1.8893"
                        y3="1.0551"
                        z3="-2.4638"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.3056"
                        y3="0.3193"
                        z3="-0.0001"/>
                  <atom elementType="N" id="a5" x3="2.6998" y3="0.2771" z3="0.0542"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.0857"
                        y3="0.9712"
                        z3="0.0085"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.3868"
                        y3="-0.7175"
                        z3="0.1492"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.7031"
                        y3="-1.3440"
                        z3="0.1371"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.8571"
                        y3="-0.4439"
                        z3="-0.4803"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.6120"
                        y3="0.2485"
                        z3="1.5168"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.4884"
                        y3="-1.8879"
                        z3="-0.7616"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.4120"
                        y3="1.3920"
                        z3="2.1105"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.7917"
                        y3="0.9610"
                        z3="-0.7782"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.8158"
                        y3="0.5486"
                        z3="0.0620"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.9770"
                        y3="-0.0323"
                        z3="0.0506"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.3880"
                        y3="-1.6116"
                        z3="0.1821"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.5923"
                        y3="1.7074"
                        z3="-0.0915"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.2243"
                        y3="0.0305"
                        z3="-1.3944"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.6821"
                        y3="-0.4004"
                        z3="0.2396"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.5780"
                        y3="0.3052"
                        z3="1.8617"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.9988"
                        y3="-0.7103"
                        z3="1.8811"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.1658"
                        y3="-2.4020"
                        z3="0.1498"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.6731"
                        y3="-1.9647"
                        z3="-1.4878"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.3518"
                        y3="-2.4268"
                        z3="-1.1643"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.4708"
                        y3="1.3258"
                        z3="1.8403"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.0440"
                        y3="2.3633"
                        z3="1.7654"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.3433"
                        y3="1.3732"
                        z3="3.2028"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.1815"
                        y3="2.1348"
                        z3="-1.0124"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.2211"
                        y3="2.2452"
                        z3="0.7874"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.6796"
                        y3="1.8256"
                        z3="-0.1227"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
               </bondArray>
               <formula concise="C 9 H 13 Cl 1 N 4 O 1 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">279.70549999999986</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/C9H13ClN4OS2/c1-4-14(5-2)9(16)17-8-12-6(10)11-7(13-8)15-3/h4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,17,9,10,16,15,14,13,1,8,7,6,5,4,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.2,12.2,13.2,16.1/rA:30ClSS1ONN2N2N2CCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s9;s10;s2s3s5;s2s6s7;s4s6s8;s1s7s8;s4;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s17;s17;s17;/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-15291.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=000026234.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000026234</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">35 32 32 16 14 14 14 14 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="30">34.9688527 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">3 0 0 0 2 2 2 2 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="30">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 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 2 2 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">16 13 14 13 15 17 9 10 13 14 15 14 16 15 16 11 18 19 12 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.7079 1.7776 1.7882 1.691 1.3753 1.4203 1.4645 1.4655 1.409 1.3394 1.3428 1.3396 1.3427 1.3428 1.3428 1.5166 1.0934 1.0958 1.5166 1.0915 1.0962 1.095 1.0945 1.0946 1.0947 1.0945 1.0946 1.0952 1.0952 1.0942</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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">13 15 9 9 10 14 14 15 5 5 5 11 11 18 5 5 5 12 12 20 9 9 9 22 22 23 10 10 10 25 25 26 2 2 3 2 2 6 4 4 6 1 1 7 4 4 4 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">2 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">14 17 10 13 13 15 16 16 11 18 19 18 19 19 12 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 3 5 5 6 7 7 6 8 8 7 8 8 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">101.9611 116.5661 113.7014 122.1841 124.0878 113.095 113.0879 113.3659 110.1399 110.9101 109.6105 109.8576 110.0398 106.2109 110.1435 111.7839 109.1233 109.6849 110.0757 105.9441 111.3618 111.7744 110.1965 107.4481 107.9065 107.9948 111.5901 111.6125 110.1563 107.5195 107.8157 107.9853 117.3736 117.2619 125.3583 116.4259 116.3891 127.1851 116.6803 116.6907 126.6291 116.6599 116.703 126.6371 111.0868 111.0907 107.9388 110.8557 107.8547 107.8571</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">14 14 13 13 17 17 15 15 15 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 15 15 14 14 16 16 14 14 16 16 15 15 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">13 13 14 14 15 15 17 17 17 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 15 15 14 14 16 16 15 15 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">3 5 6 7 6 8 28 29 30 11 18 19 11 18 19 12 20 21 12 20 21 2 3 2 3 2 7 4 8 2 6 1 8 4 6 1 7 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">90.8564 -90.0002 -150.0018 29.999 -0.0057 179.9969 61.9447 -61.951 179.9943 90.9037 -147.2643 -30.3032 -90.9002 30.9319 147.893 87.253 -150.54 -33.6888 -90.9036 31.3034 148.1546 -179.0695 -0.0022 -1.0639 178.0034 179.9845 -0.0164 -179.9873 0.0098 -179.9804 0.0205 179.9985 -0.0189 179.9884 -0.0086 179.9962 0.0137 -60.4771 59.7171 179.81 177.0684 -62.7373 57.3555 60.473 -179.3328 -59.24 -60.5045 59.8272 179.7752 176.0565 -63.6118 56.3362 59.8651 -179.8032 -59.8552</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">145</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 9870 NPrTT= 47979 LenC2= 8559 LenP2D= 26224.</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= 220 RedAO= T EigKep= 2.91D-03 NBF= 220</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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 11 out of a maximum of 145</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="84">0.00408 0.00522 0.00825 0.00846 0.00966 0.01042 0.01405 0.01526 0.02020 0.02198 0.02427 0.02456 0.02487 0.02532 0.02919 0.04305 0.04383 0.04835 0.05347 0.05457 0.05510 0.05610 0.05650 0.05768 0.05809 0.09345 0.09568 0.09969 0.10873 0.11619 0.12738 0.12925 0.14734 0.15205 0.16000 0.16004 0.16010 0.16017 0.16038 0.16095 0.16223 0.21673 0.22004 0.23034 0.23740 0.24976 0.24995 0.25000 0.25023 0.25212 0.25243 0.25375 0.26641 0.27247 0.28829 0.30363 0.30809 0.32485 0.34092 0.34154 0.34196 0.34218 0.34243 0.34272 0.34286 0.34298 0.34300 0.34316 0.34399 0.34474 0.35629 0.35858 0.36424 0.36540 0.40124 0.43093 0.47446 0.50961 0.52223 0.54769 0.56301 0.56996 0.57953 0.59134</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.72465788D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00148433 0.00000155 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000063 0.00000014 0.00000014</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="135">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="135">3.41887 3.64231 3.40756 3.19768 2.57228 2.80767 2.82418 2.81607 2.56774 2.58109 2.57458 2.59161 2.56183 2.59985 2.53916 2.91380 2.08535 2.08873 2.91312 2.07846 2.08783 2.08717 2.08310 2.08798 2.08812 2.08565 2.08834 2.08247 2.08273 2.07571 1.74725 2.04525 2.01286 2.07827 2.19050 2.00526 1.98231 1.97468 1.94907 1.88171 1.86987 1.92467 1.93889 1.89746 1.96032 1.90515 1.86168 1.93674 1.93063 1.86542 1.94630 1.92489 1.91468 1.89011 1.89231 1.89445 1.94574 1.93229 1.91825 1.89084 1.88525 1.88990 2.03722 2.01432 2.22992 2.02094 2.08254 2.17970 2.09143 2.00156 2.19018 2.01882 2.03038 2.23396 1.92325 1.92415 1.81358 1.91011 1.94611 1.94506 1.69170 -1.50797 -2.80819 0.33588 0.00874 -3.12788 1.04304 -1.06720 3.12990 1.58494 -2.58133 -0.54178 -1.49993 0.61699 2.65654 1.57631 -2.55123 -0.54160 -1.62619 0.52947 2.53909 -3.11976 -0.04380 0.08481 -3.12241 3.13259 -0.01163 3.13647 -0.01067 -3.12210 0.02221 3.13602 -0.01285 -3.12817 0.01872 3.12828 -0.00599 -1.01737 1.08335 -3.11403 -3.10918 -1.00846 1.07734 1.06906 -3.11341 -1.02760 -0.98204 1.12425 -3.07188 -3.11993 -1.01364 1.07342 1.09589 -3.08100 -0.99394</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="135">-0.00004 0.00009 0.00002 0.00003 -0.00001 -0.00006 0.00003 0.00004 0.00001 0.00002 0.00008 0.00001 0.00004 0.00004 0.00001 0.00004 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 -0.00003 -0.00002 -0.00004 -0.00004 -0.00003 -0.00002 0.00000 0.00000 -0.00005 -0.00008 0.00004 -0.00002 0.00001 0.00002 -0.00005 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00004 0.00000 0.00002 0.00002 -0.00008 0.00004 0.00003 -0.00001 -0.00002 0.00003 -0.00004 0.00001 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="135">0.00011 -0.00005 0.00003 0.00003 -0.00003 0.00012 0.00005 0.00004 -0.00005 0.00000 0.00005 -0.00001 -0.00003 0.00004 -0.00004 0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00004 -0.00001 0.00005 0.00002 0.00003 -0.00006 -0.00002 -0.00005 -0.00002 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00005 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00005 0.00005 0.00001 0.00001 0.00000 0.00000 -0.00006 0.00003 0.00003 0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00003 0.00004 0.00000 0.00002 -0.00002 -0.00003 -0.00003 0.00007 -0.00006 -0.00004 -0.00001 -0.00002 0.00006 0.00007 0.00012 0.00009 -0.00047 -0.00039 0.00004 0.00003 0.00000 0.00010 0.00005 -0.00013 -0.00018 -0.00011 0.00001 -0.00003 0.00003 0.00007 0.00005 0.00008 -0.00008 -0.00010 -0.00007 -0.00008 -0.00012 0.00008 0.00004 0.00004 -0.00006 0.00000 0.00001 -0.00004 0.00006 -0.00005 -0.00002 0.00003 0.00002 0.00001 -0.00002 -0.00023 -0.00019 -0.00022 -0.00021 -0.00016 -0.00019 -0.00025 -0.00020 -0.00023 -0.00016 -0.00013 -0.00016 -0.00013 -0.00009 -0.00012 -0.00018 -0.00014 -0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="135">-0.00031 0.00065 0.00008 0.00002 0.00006 -0.00030 0.00004 0.00007 -0.00007 0.00009 0.00007 0.00004 0.00011 0.00004 0.00010 0.00009 0.00000 -0.00002 -0.00003 -0.00005 0.00003 -0.00004 -0.00001 -0.00008 -0.00005 -0.00004 -0.00005 0.00003 0.00004 -0.00010 -0.00021 0.00021 -0.00009 -0.00013 0.00019 -0.00014 -0.00004 -0.00009 -0.00001 -0.00010 0.00006 -0.00009 0.00003 0.00010 0.00000 0.00002 0.00010 -0.00007 -0.00003 -0.00002 -0.00002 0.00000 -0.00019 0.00004 0.00006 0.00012 0.00000 0.00001 -0.00031 0.00009 0.00011 0.00011 -0.00033 0.00026 0.00010 -0.00008 -0.00001 0.00009 -0.00012 -0.00004 0.00016 0.00003 -0.00006 0.00002 0.00015 0.00010 0.00011 -0.00040 0.00006 0.00001 0.00078 0.00118 -0.00071 -0.00108 0.00001 0.00021 -0.00068 -0.00035 -0.00047 0.00006 -0.00012 -0.00002 0.00048 0.00030 0.00041 0.00048 0.00040 0.00045 0.00001 -0.00006 -0.00002 0.00009 0.00053 0.00057 0.00101 -0.00002 0.00037 -0.00018 -0.00040 0.00050 0.00009 0.00064 -0.00063 -0.00025 -0.00004 -0.00067 0.00061 0.00113 0.00116 0.00119 0.00132 0.00135 0.00138 0.00122 0.00126 0.00129 -0.00030 -0.00018 -0.00023 -0.00028 -0.00016 -0.00021 -0.00019 -0.00007 -0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="135">-0.00019 0.00061 0.00011 0.00005 0.00004 -0.00018 0.00009 0.00011 -0.00012 0.00009 0.00012 0.00003 0.00008 0.00008 0.00006 0.00010 -0.00001 -0.00005 -0.00006 -0.00006 0.00001 -0.00006 -0.00003 -0.00010 -0.00008 -0.00006 -0.00006 0.00001 0.00002 -0.00014 -0.00021 0.00027 -0.00007 -0.00010 0.00014 -0.00016 -0.00009 -0.00011 -0.00003 -0.00009 0.00006 -0.00012 0.00003 0.00016 -0.00003 0.00001 0.00010 -0.00006 -0.00002 0.00001 -0.00002 -0.00002 -0.00024 0.00008 0.00007 0.00013 0.00000 0.00002 -0.00037 0.00012 0.00013 0.00012 -0.00035 0.00024 0.00013 -0.00010 -0.00003 0.00013 -0.00012 -0.00002 0.00013 0.00000 -0.00010 0.00009 0.00009 0.00005 0.00010 -0.00042 0.00013 0.00008 0.00090 0.00127 -0.00119 -0.00147 0.00005 0.00024 -0.00068 -0.00025 -0.00043 -0.00007 -0.00030 -0.00013 0.00050 0.00027 0.00044 0.00055 0.00046 0.00053 -0.00007 -0.00016 -0.00009 0.00001 0.00041 0.00065 0.00105 0.00002 0.00032 -0.00018 -0.00039 0.00046 0.00015 0.00059 -0.00065 -0.00022 -0.00002 -0.00066 0.00059 0.00090 0.00098 0.00098 0.00111 0.00119 0.00119 0.00097 0.00105 0.00105 -0.00047 -0.00030 -0.00039 -0.00041 -0.00025 -0.00033 -0.00037 -0.00021 -0.00029</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="135">3.41868 3.64291 3.40767 3.19774 2.57232 2.80749 2.82427 2.81618 2.56762 2.58118 2.57469 2.59164 2.56191 2.59993 2.53922 2.91390 2.08534 2.08868 2.91307 2.07840 2.08784 2.08711 2.08307 2.08787 2.08805 2.08559 2.08828 2.08248 2.08275 2.07558 1.74703 2.04551 2.01279 2.07817 2.19064 2.00510 1.98222 1.97457 1.94904 1.88162 1.86993 1.92455 1.93892 1.89761 1.96029 1.90515 1.86178 1.93667 1.93061 1.86543 1.94627 1.92487 1.91444 1.89020 1.89238 1.89458 1.94574 1.93231 1.91788 1.89096 1.88538 1.89001 2.03687 2.01457 2.23005 2.02085 2.08251 2.17983 2.09131 2.00154 2.19031 2.01881 2.03029 2.23405 1.92335 1.92420 1.81368 1.90969 1.94623 1.94514 1.69260 -1.50670 -2.80938 0.33441 0.00879 -3.12764 1.04236 -1.06745 3.12947 1.58487 -2.58162 -0.54190 -1.49943 0.61726 2.65697 1.57686 -2.55077 -0.54107 -1.62625 0.52931 2.53900 -3.11975 -0.04339 0.08546 -3.12136 3.13261 -0.01132 3.13629 -0.01107 -3.12164 0.02236 3.13662 -0.01350 -3.12839 0.01871 3.12762 -0.00540 -1.01647 1.08433 -3.11305 -3.10807 -1.00727 1.07853 1.07003 -3.11235 -1.02655 -0.98251 1.12395 -3.07226 -3.12034 -1.01389 1.07309 1.09552 -3.08121 -0.99423</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">0.000087 0.000024 0.006064 0.001485</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.723063e-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 2 2 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">16 13 14 13 15 17 9 10 13 14 15 14 16 15 16 11 18 19 12 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.8092 1.9274 1.8032 1.6921 1.3612 1.4858 1.4945 1.4902 1.3588 1.3659 1.3624 1.3714 1.3557 1.3758 1.3437 1.5419 1.1035 1.1053 1.5416 1.0999 1.1048 1.1045 1.1023 1.1049 1.105 1.1037 1.1051 1.102 1.1021 1.0984</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-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 =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">13 15 9 9 10 14 14 15 5 5 5 11 11 18 5 5 5 12 12 20 9 9 9 22 22 23 10 10 10 25 25 26 2 2 3 2 2 6 4 4 6 1 1 7 4 4 4 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">2 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">14 17 10 13 13 15 16 16 11 18 19 18 19 19 12 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 3 5 5 6 7 7 6 8 8 7 8 8 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">100.1099 117.1841 115.3281 119.0761 125.5063 114.8928 113.5781 113.1407 111.6732 107.8142 107.1359 110.2754 111.09 108.7162 112.3181 109.1568 106.6666 110.9668 110.6171 106.8804 111.5145 110.288 109.7029 108.2954 108.4214 108.5441 111.4828 110.712 109.9076 108.3372 108.0171 108.2831 116.7243 115.4122 127.7649 115.7916 119.3207 124.8876 119.8302 114.681 125.4882 115.6697 116.3325 127.9967 110.1941 110.2456 103.9103 109.4413 111.5036 111.444</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">14 14 13 13 17 17 15 15 15 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 15 15 14 14 16 16 14 14 16 16 15 15 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">13 13 14 14 15 15 17 17 17 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 15 15 14 14 16 16 15 15 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="54">3 5 6 7 6 8 28 29 30 11 18 19 11 18 19 12 20 21 12 20 21 2 3 2 3 2 7 4 8 2 6 1 8 4 6 1 7 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="54">96.9274 -86.4001 -160.8976 19.2443 0.5006 -179.2145 59.7617 -61.146 179.3302 90.8105 -147.8991 -31.0414 -85.9397 35.3507 152.2084 90.3156 -146.1745 -31.0315 -93.1737 30.3362 145.4792 -178.7493 -2.5095 4.8595 -178.9007 179.4842 -0.6666 179.7064 -0.6115 -178.883 1.2727 179.681 -0.736 -179.2308 1.0727 179.2373 -0.3434 -58.291 62.0716 -178.4208 -178.143 -57.7804 61.7272 61.2524 -178.385 -58.8773 -56.2669 64.4148 -176.0055 -178.7589 -58.0772 61.5025 62.79 -176.5284</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="Cl"
                                 id="a1"
                                 x3="-0.9429"
                                 y3="-3.2568"
                                 z3="0.2929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="0.4468" y3="1.8139" z3="0.0115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="1.8893"
                                 y3="1.0551"
                                 z3="-2.4638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.3056"
                                 y3="0.3193"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="2.6998" y3="0.2771" z3="0.0542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.0857"
                                 y3="0.9712"
                                 z3="0.0085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.3868"
                                 y3="-0.7175"
                                 z3="0.1492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.7031"
                                 y3="-1.3440"
                                 z3="0.1371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.8571"
                                 y3="-0.4439"
                                 z3="-0.4803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.6120"
                                 y3="0.2485"
                                 z3="1.5168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.4884"
                                 y3="-1.8879"
                                 z3="-0.7616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.4120"
                                 y3="1.3920"
                                 z3="2.1105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.7917"
                                 y3="0.9610"
                                 z3="-0.7782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.8158"
                                 y3="0.5486"
                                 z3="0.0620">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.9770"
                                 y3="-0.0323"
                                 z3="0.0506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.3880"
                                 y3="-1.6116"
                                 z3="0.1821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.5923"
                                 y3="1.7074"
                                 z3="-0.0915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.2243"
                                 y3="0.0305"
                                 z3="-1.3944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.6821"
                                 y3="-0.4004"
                                 z3="0.2396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.5780"
                                 y3="0.3052"
                                 z3="1.8617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.9988"
                                 y3="-0.7103"
                                 z3="1.8811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.1658"
                                 y3="-2.4020"
                                 z3="0.1498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.6731"
                                 y3="-1.9647"
                                 z3="-1.4878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.3518"
                                 y3="-2.4268"
                                 z3="-1.1643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.4708"
                                 y3="1.3258"
                                 z3="1.8403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.0440"
                                 y3="2.3633"
                                 z3="1.7654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.3433"
                                 y3="1.3732"
                                 z3="3.2028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.1815"
                                 y3="2.1348"
                                 z3="-1.0124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.2211"
                                 y3="2.2452"
                                 z3="0.7874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.6796"
                                 y3="1.8256"
                                 z3="-0.1227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 Cl 1 N 4 O 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.70549999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13ClN4OS2/c1-4-14(5-2)9(16)17-8-12-6(10)11-7(13-8)15-3/h4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,17,9,10,16,15,14,13,1,8,7,6,5,4,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.2,12.2,13.2,16.1/rA:30ClSS1ONN2N2N2CCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s9;s10;s2s3s5;s2s6s7;s4s6s8;s1s7s8;s4;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc: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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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="220">1   Cl 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   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  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|29  H  1S|2S|30  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="220">0.74384 1.22400 0.97489 1.00897 1.10248 0.89192 1.80317 1.78430 1.80096 0.22647 0.22793 0.22733 0.93814 0.69787 0.90180 0.90723 0.52982 0.92354 0.74106 1.22730 0.97840 1.00582 1.09238 0.82083 1.79108 1.79832 1.80727 0.21105 0.21050 0.20893 0.61886 0.70388 0.82018 0.25776 0.55961 0.74150 0.74105 1.22735 0.97768 1.00895 1.06978 0.87903 1.80559 1.80093 1.78935 0.21061 0.21142 0.21327 0.77970 0.71711 0.57218 0.84569 0.78341 0.26711 1.13229 0.85938 0.95144 0.86122 1.08362 1.09681 1.27186 0.26090 0.21206 0.44931 1.15927 0.83106 0.83180 0.65230 1.01104 1.07477 0.96360 0.10165 0.26852 0.00408 1.15964 0.83034 0.88618 0.70682 0.93851 1.13101 0.90674 -0.10086 0.23881 0.30022 1.15968 0.83029 0.88715 0.70108 1.13493 0.93206 0.89794 0.21454 -0.17004 0.28643 1.15968 0.83035 0.88950 0.70438 1.03253 1.03051 0.89839 0.03189 0.05690 0.27684 1.17426 0.81425 0.73820 0.61380 0.82480 0.87838 0.95944 0.10663 0.07592 0.19378 1.17426 0.81422 0.73760 0.61068 0.96917 0.93572 0.75753 0.19831 0.13235 0.04975 1.17420 0.81438 0.72819 0.66388 0.93745 0.86005 0.93457 0.21523 0.10434 0.21466 1.17420 0.81435 0.72787 0.66501 0.91379 0.89503 0.92274 0.18063 0.15686 0.19887 1.17454 0.81407 0.76446 0.66792 0.82069 0.78853 0.92012 0.26166 0.25492 0.17579 1.17435 0.81416 0.77988 0.47132 0.90065 0.89315 0.78897 0.12532 0.14264 0.22688 1.17434 0.81423 0.79000 0.23136 0.83170 0.90704 0.80396 0.05543 0.15114 0.17965 1.17431 0.81421 0.78207 0.45965 0.90571 0.87369 0.80750 0.25389 0.03805 0.21914 1.17427 0.81432 0.75289 0.65681 0.97789 0.70558 0.98814 0.20191 0.05284 0.19975 0.51218 0.22343 0.51964 0.26119 0.51591 0.22399 0.51819 0.24905 0.51428 0.27165 0.51038 0.23184 0.51279 0.26721 0.51452 0.26745 0.51249 0.24853 0.51267 0.26206 0.51303 0.24200 0.51375 0.24802 0.51528 0.24266</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.3154 0.8647 3.4976</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2828</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-107.1088 -126.4509 -124.3978</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-15.7377 7.8801 4.6197</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.2103 -7.1317 -5.0786 -15.7377 7.8801 4.6197</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-22.8022 -2.3739 60.8098 -23.3072 51.7200 22.5485 -28.9026 -8.3491 17.7020 7.7136</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4627.3764 -1919.8680 -999.1118 -409.0898 119.8880 -122.1974 63.3598 119.2171 72.5409 -1111.1146 -993.0311 -494.9081 36.9961 33.9590 -39.5214</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="Cl"
                                 id="a1"
                                 x3="-0.897439"
                                 y3="-3.335949"
                                 z3="0.135116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.496837"
                                 y3="1.89687"
                                 z3="-0.281888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="2.198051"
                                 y3="0.852039"
                                 z3="-2.632603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.282635"
                                 y3="0.333377"
                                 z3="0.185777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.760606"
                                 y3="0.281366"
                                 z3="-0.00891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.038637"
                                 y3="1.021082"
                                 z3="-0.027546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.33888"
                                 y3="-0.710863"
                                 z3="-0.046003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.679644"
                                 y3="-1.32126"
                                 z3="0.139076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.948131"
                                 y3="-0.517288"
                                 z3="-0.439544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.504453"
                                 y3="0.301961"
                                 z3="1.458965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.568754"
                                 y3="-1.978955"
                                 z3="-0.751154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.221777"
                                 y3="1.471378"
                                 z3="2.162042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.976571"
                                 y3="0.861393"
                                 z3="-0.955045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.7418"
                                 y3="0.598853"
                                 z3="-0.101699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.95978"
                                 y3="0.025052"
                                 z3="0.097249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.365078"
                                 y3="-1.589611"
                                 z3="0.065958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.649637"
                                 y3="1.771939"
                                 z3="0.128166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.373615"
                                 y3="-0.033341"
                                 z3="-1.335377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.689948"
                                 y3="-0.464589"
                                 z3="0.378156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.419596"
                                 y3="0.342472"
                                 z3="1.635501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.858147"
                                 y3="-0.666513"
                                 z3="1.855962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.109846"
                                 y3="-2.473559"
                                 z3="0.123291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.850942"
                                 y3="-2.017693"
                                 z3="-1.586842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.472969"
                                 y3="-2.545447"
                                 z3="-1.038048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.310116"
                                 y3="1.451496"
                                 z3="1.971995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.825652"
                                 y3="2.439905"
                                 z3="1.811113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.064252"
                                 y3="1.407538"
                                 z3="3.253997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.312724"
                                 y3="2.21265"
                                 z3="-0.82402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.188925"
                                 y3="2.317008"
                                 z3="0.96801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.745382"
                                 y3="1.768187"
                                 z3="0.204706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 Cl 1 N 4 O 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.70549999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13ClN4OS2/c1-4-14(5-2)9(16)17-8-12-6(10)11-7(13-8)15-3/h4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,17,9,10,16,15,14,13,1,8,7,6,5,4,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.2,12.2,13.2,16.1/rA:30ClSS1ONN2N2N2CCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s9;s10;s2s3s5;s2s6s7;s4s6s8;s1s7s8;s4;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 5.431416 0.000000 5.897589 3.084098 0.000000 4.992602 5.050403 7.086011 0.000000 5.146552 2.794462 2.743337 7.046123 0.000000 4.506940 2.694498 4.976385 2.356687 4.855950 0.000000 2.689957 2.748515 3.945779 4.086240 3.254644 2.426756 0.000000 2.689841 4.541321 6.016422 2.304253 5.673326 2.434177 2.426111 0.000000 5.635124 4.214789 3.122074 8.298203 1.494494 6.194975 4.309387 6.701386 0.000000 5.153623 3.099165 4.139734 6.905546 1.490200 4.833892 3.372727 5.590333 2.521847 0.000000 4.751187 4.967787 3.665134 8.238266 2.512585 6.400520 4.168321 6.345672 1.541914 3.349618 0.000000 6.647311 3.684988 4.941681 7.843268 2.518301 5.715681 4.723972 6.835056 3.354196 1.541559 4.529007 0.000000 5.202505 1.927425 1.692141 6.384194 1.358791 4.124033 2.942730 5.257511 2.460396 2.533588 3.262544 3.411575 0.000000 3.944993 1.803202 3.887453 3.562392 3.517990 1.365856 1.371423 2.738621 4.832739 3.614136 5.064362 4.647124 2.861235 0.000000 3.943476 3.949132 5.893998 1.361194 5.727109 1.362407 2.726023 1.375783 6.949929 5.638155 6.881685 6.675842 5.116087 2.299622 0.000000 1.809189 3.967779 5.093110 3.496337 4.530720 2.697802 1.355661 1.343667 5.443859 4.526786 5.016170 5.899360 4.268078 2.281657 2.269622 0.000000 6.337946 5.164295 7.440356 1.485756 7.559914 2.721279 4.977677 3.667270 8.915407 7.423805 9.076584 8.135487 6.775624 4.086584 2.430677 4.700236 0.000000 6.391680 4.457013 2.683239 8.796537 2.111956 6.628665 4.932457 7.319919 1.103521 3.378541 2.185070 3.977795 2.586701 5.299915 7.472249 6.108872 9.317730 0.000000 6.286705 4.857399 4.124042 9.010050 2.104431 6.902583 5.052690 7.423067 1.105306 2.555804 2.196753 3.014256 3.301221 5.555632 7.670527 6.166562 9.606893 1.795059 0.000000 4.598976 2.635150 4.368336 5.883640 2.122764 3.896872 2.651266 4.670232 3.382083 1.099873 3.962830 2.190782 2.700079 2.784821 4.652516 3.735079 6.414907 4.206374 3.595478 0.000000 4.918497 4.088657 4.784238 7.401355 2.094214 5.511267 3.720271 5.834682 2.545522 1.104829 3.004084 2.190089 3.318649 4.288729 6.117156 4.678873 8.080727 3.589178 2.362240 1.770898 0.000000 4.099047 5.108095 4.414286 7.907690 2.780118 6.224318 3.876786 5.903070 2.201477 3.139114 1.104483 4.442022 3.683615 4.932090 6.563847 4.561754 8.844991 3.111187 2.568587 3.615765 2.516131 0.000000 4.330507 4.750634 3.123338 7.717359 2.789929 5.964355 3.775838 5.835340 2.184338 3.844190 1.102329 5.134712 3.074545 4.686124 6.385409 4.548608 8.576786 2.513846 3.107297 4.242950 3.698464 1.788687 0.000000 5.553601 6.009624 4.388709 9.297633 3.461529 7.492813 5.244401 7.351471 2.178781 4.268239 1.104910 5.285919 4.224387 6.160940 7.946201 6.017911 10.159814 2.531591 2.526397 4.981066 3.809637 1.792199 1.791835 0.000000 7.308377 4.451903 5.101224 8.847379 2.773837 6.670088 5.510107 7.739800 3.134113 2.201146 4.442201 1.104986 3.789619 5.527120 7.642041 6.714844 9.153118 3.625946 2.521106 3.114204 2.570533 4.501601 5.179747 5.006239 0.000000 7.073249 3.177880 4.760442 7.589922 2.824182 5.390272 4.836371 6.873889 3.882063 2.190429 5.161758 1.103681 3.296099 4.446913 6.499236 6.069990 7.691452 4.291100 3.736984 2.531217 3.106912 5.203041 5.605080 5.973701 1.790661 0.000000 6.922650 4.396993 5.975863 8.033961 3.465116 6.079255 5.192199 7.081060 4.257752 2.181242 5.269165 1.105105 4.381479 5.138161 6.940121 6.226191 8.331128 4.985271 3.797132 2.541415 2.509716 4.986614 5.933923 6.002685 1.788194 1.790147 0.000000 6.585671 4.850309 6.892925 2.133604 7.377415 2.688062 4.994364 4.010365 8.708738 7.438861 8.927069 8.138473 6.434151 3.984669 2.732176 4.892634 1.101997 8.986570 9.468945 6.512012 8.178830 8.829071 8.354388 9.993683 9.096725 7.612620 8.467479 0.000000 6.594203 4.867764 7.476898 2.134353 7.307133 2.700796 5.001907 4.025178 8.730758 7.007337 9.032852 7.553761 6.620446 3.997376 2.742643 4.904027 1.102132 9.173158 9.323068 5.983298 7.703965 8.771268 8.653129 10.133911 8.601790 7.066132 7.659076 1.799331 0.000000 7.039858 6.262478 8.484561 2.049065 8.637598 3.788413 5.953050 4.352900 9.980113 8.472471 10.085032 9.183093 7.861034 5.147530 3.287803 5.520971 1.098421 10.392856 10.672932 7.444243 9.092586 9.819068 9.562391 11.160940 10.214531 8.746106 9.329410 1.818883 1.818350 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4572126 0.2225214 0.1863655</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= 211 211 211 211 211 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 9870 NPrTT= 47979 LenC2= 8520 LenP2D= 26033.</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= 220 RedAO= T EigKep= 3.29D-03 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 212 212 212 212 212 MxSgAt= 30 MxSgA2= 30.</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">-1899.71283697167</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.82756051925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114723547582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.98419860498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.156638085736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.96410979704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.020088807940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.01432535330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050215556258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.04120691054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026881557240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.04249240265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001285492105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.04274374784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000251345189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.04276321008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019462247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.04276459982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001389735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.04281959015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054990336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.04281988169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000291533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.04281965318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000228507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.04281996954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000316357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.04281997668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.04281997817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.04281997832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.04281997833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.04281997830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000032</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">-1900.04281998</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.894803065256e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.741069819314e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.318757681041e+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=301063475.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166450 IEndB=      166450 NGot=   939524096 MDV=   643857442</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857442 LenY=   643808601</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=  24310 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">9.10952966e-01 3.40193191e-01 1.37607995e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">17 16 16 8 7 7 7 7 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">0.011504224 -0.042661084 0.003037403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021824391 0.034879108 0.018856812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005139596 -0.001437972 -0.007578343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007245960 -0.037618274 0.002445272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023982046 0.021131046 -0.017766300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001679430 0.011622625 0.000342820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009520568 -0.014601876 0.001674411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007212565 -0.014825957 0.000265909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003529875 0.000027824 -0.009323925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004484573 0.001707025 0.006267108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000933672 -0.011332289 -0.002745319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005427583 0.006400178 0.007515367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046206814 -0.038396945 0.003702143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020471653 0.019492377 -0.001942554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031680411 0.014991213 0.000160597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011700333 0.016869461 -0.002902957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012251700 0.029434941 -0.002210505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002396801 0.005792572 -0.006508345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002345374 0.002154699 0.007108028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007576795 0.000001423 -0.002218071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002181668 -0.006104150 -0.001155317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001910375 -0.003282439 0.005557532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003617015 0.001658239 -0.003956464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005567553 -0.003775811 -0.002512887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006779126 -0.000362184 -0.001423922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003531017 0.004838644 -0.001971901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000406122 0.000412432 0.007267999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005405660 0.004401325 -0.001978495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005209128 0.004753115 0.001731623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005518640 -0.006169265 0.000262283</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.046206814</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013268883</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">-1900.06521697875</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.06523104314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014064391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.06523072347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000319676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.06523119371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000470239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.06523124940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.06523125879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.06523126047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.06523126056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.06523126062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1900.06523126</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">1.893782364276e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.689811947318e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.293905713717e+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=301063475.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166450 IEndB=      166450 NGot=   939524096 MDV=   643857442</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857442 LenY=   643808601</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=  24310 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="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                     <array dataType="xsd:string" dictRef="x:label" size="220">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2637.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-28T23:46:53.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl S S O N N N N 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="30">0.085334 0.405283 0.099791 -0.178891 0.101916 0.002590 0.125937 0.089030 -0.379459 -0.379584 -0.646945 -0.649338 -0.642694 -0.317319 0.061135 -0.328212 -0.524389 0.264394 0.219169 0.260105 0.232756 0.214071 0.257782 0.220002 0.218030 0.238979 0.225271 0.244966 0.238229 0.242060</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">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">17  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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  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="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="220">1   Cl 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   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  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|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="220">0.74386 1.22398 0.97513 1.00947 1.10015 0.90526 1.80266 1.78293 1.80141 0.22699 0.22867 0.22769 0.92593 0.67221 0.90290 0.92952 0.57311 0.95156 0.74112 1.22722 0.97956 1.00533 1.09674 0.85070 1.79031 1.79597 1.80755 0.21162 0.21125 0.20923 0.60157 0.66724 0.81836 0.30469 0.54713 0.79702 0.74105 1.22734 0.97771 1.00896 1.07201 0.87970 1.80467 1.80174 1.78928 0.21071 0.21122 0.21323 0.76825 0.72846 0.57211 0.82228 0.79863 0.28317 1.13237 0.85930 0.95605 0.87496 1.07180 1.08756 1.26560 0.24920 0.24681 0.45063 1.15928 0.83104 0.83445 0.64522 1.01280 1.07369 0.96468 0.11104 0.26669 0.00032 1.15968 0.83037 0.88302 0.72542 0.92251 1.12468 0.90594 -0.09114 0.26203 0.30718 1.15974 0.83029 0.88648 0.72635 1.12388 0.91712 0.89719 0.21429 -0.15743 0.29612 1.15975 0.83030 0.89211 0.72335 1.02942 1.00938 0.89649 0.03592 0.05860 0.28499 1.17435 0.81423 0.73846 0.63196 0.80126 0.86461 0.95923 0.11034 0.07805 0.19814 1.17433 0.81422 0.73767 0.62476 0.96243 0.93030 0.73771 0.19369 0.13236 0.04409 1.17423 0.81441 0.72677 0.67611 0.93063 0.84755 0.93351 0.20464 0.10405 0.21745 1.17424 0.81439 0.72634 0.67958 0.91145 0.88727 0.91095 0.18815 0.15876 0.18876 1.17465 0.81404 0.76774 0.67241 0.79561 0.77200 0.91170 0.26726 0.24246 0.15632 1.17446 0.81419 0.77912 0.49119 0.88229 0.87880 0.77623 0.12277 0.13457 0.23208 1.17441 0.81427 0.79059 0.24693 0.83056 0.89100 0.79575 0.05066 0.15249 0.18479 1.17442 0.81425 0.77394 0.50241 0.89307 0.83936 0.79273 0.24304 0.03944 0.21906 1.17438 0.81428 0.75482 0.67937 0.96096 0.67985 0.98524 0.19386 0.05840 0.19953 0.50781 0.23497 0.51608 0.26772 0.51246 0.22813 0.51484 0.25566 0.50950 0.27443 0.50652 0.23669 0.50818 0.27328 0.50964 0.27315 0.50834 0.25490 0.50800 0.26748 0.50904 0.24060 0.50965 0.24560 0.51217 0.24590</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl S S O N N N N 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="30">0.016563 0.337405 0.089500 -0.194269 0.100807 -0.029695 0.105977 0.079683 -0.370630 -0.351576 -0.629358 -0.639890 -0.574192 -0.285691 0.068543 -0.291725 -0.500707 0.257216 0.216198 0.259411 0.229504 0.216071 0.256794 0.218534 0.217206 0.236763 0.224522 0.250357 0.244748 0.241931</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.06651497e-01 7.37917794e-01 1.49351487e+00</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">2.0503 1.8756 3.7961</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7045</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.2617 -127.0332 -125.6815</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-17.4429 8.6878 5.0602</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.7304 -8.0411 -6.6893 -17.4429 8.6878 5.0602</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-62.0274 11.7657 90.6797 -28.9940 56.8339 35.8757 -36.9022 -5.3173 26.7307 5.4918</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4609.2831 -1997.5176 -1087.5815 -409.8768 210.1415 -103.8987 35.1764 221.3978 47.2023 -1123.0258 -1032.9125 -520.7957 43.6449 61.3071 -30.0330</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">-1900.0652313</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.586E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.131E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.9517054,-5.9783422,-4.9733632,-12.9683371,6.4591921,3.7621175</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C9H13Cl1N4O1S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.8066515 0.7379178 1.4935149</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-0.89743865"
                        y3="-3.33594851"
                        z3="0.13511594">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000021382 0.000040698 0.000003172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000061622 0.000107634 -0.000008421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000027576 0.000008540 -0.000030206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000010671 0.000094024 -0.000004076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000027682 0.000037702 -0.000037509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000018233 0.000126935 -0.000014142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000055869 0.000033830 0.000019951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000022972 -0.000054931 0.000003095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000105639 0.000025584 0.000039076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000019176 -0.000057766 0.000068495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000040422 -0.000083072 -0.000019387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000035353 0.000046597 -0.000009382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000100821 -0.000064276 0.000036295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000017043 -0.000067672 -0.000010782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000025453 -0.000066225 0.000026734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000006129 -0.000052202 -0.000054804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000085891 -0.000083781 -0.000005795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000026196 -0.000010037 0.000010686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000016751 -0.000011152 -0.000014729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000020530 0.000001831 -0.000000340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000212 0.000003134 0.000008471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007681 0.000012856 -0.000025572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000014689 0.000002933 0.000009334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000020095 0.000035171 0.000022763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000039139 -0.000013485 0.000011053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000011120 -0.000032616 0.000013325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000020713 -0.000027823 -0.000023388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000025688 0.000025711 0.000014629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000016276 0.000020054 -0.000019203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000055884 0.000001805 -0.000009343</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="0.4968366"
                        y3="1.89686997"
                        z3="-0.28188767"/>
                  <atom elementType="S"
                        id="a3"
                        x3="2.19805056"
                        y3="0.85203892"
                        z3="-2.63260262"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.28263479"
                        y3="0.33337722"
                        z3="0.18577742"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.76060555"
                        y3="0.28136584"
                        z3="-0.00890979"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.03863656"
                        y3="1.02108172"
                        z3="-0.02754619"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.33888032"
                        y3="-0.71086272"
                        z3="-0.04600332"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.67964426"
                        y3="-1.32125993"
                        z3="0.13907564"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.94813123"
                        y3="-0.51728815"
                        z3="-0.43954418"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.50445344"
                        y3="0.30196146"
                        z3="1.45896505"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.56875403"
                        y3="-1.97895534"
                        z3="-0.75115416"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.22177663"
                        y3="1.47137755"
                        z3="2.16204191"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.97657146"
                        y3="0.86139313"
                        z3="-0.95504466"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.74179969"
                        y3="0.59885281"
                        z3="-0.10169928"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.95977951"
                        y3="0.02505163"
                        z3="0.09724904"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.36507839"
                        y3="-1.58961063"
                        z3="0.0659584"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.64963746"
                        y3="1.77193916"
                        z3="0.12816629"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.37361508"
                        y3="-0.03334109"
                        z3="-1.3353773"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.68994759"
                        y3="-0.46458859"
                        z3="0.37815564"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.4195962"
                        y3="0.34247198"
                        z3="1.63550067"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.85814653"
                        y3="-0.66651313"
                        z3="1.85596154"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.10984605"
                        y3="-2.47355874"
                        z3="0.12329054"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.8509418"
                        y3="-2.01769306"
                        z3="-1.58684244"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.47296891"
                        y3="-2.54544676"
                        z3="-1.0380479"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.31011555"
                        y3="1.45149587"
                        z3="1.971995"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.82565183"
                        y3="2.43990504"
                        z3="1.8111132"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.06425157"
                        y3="1.40753833"
                        z3="3.25399727"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.31272365"
                        y3="2.21265038"
                        z3="-0.82402046"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.18892526"
                        y3="2.31700839"
                        z3="0.96801033"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.74538206"
                        y3="1.76818722"
                        z3="0.20470609"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">279.70549999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H13ClN4OS2/c1-4-14(5-2)9(16)17-8-12-6(10)11-7(13-8)15-3/h4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,17,9,10,16,15,14,13,1,8,7,6,5,4,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.2,12.2,13.2,16.1/rA:30ClSS1ONN2N2N2CCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s9;s10;s2s3s5;s2s6s7;s4s6s8;s1s7s8;s4;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s17;s17;s17;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000026234</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Apr-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">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H13ClN4OS2)]</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="Cl"
                        id="a1"
                        x3="-0.89744"
                        y3="-3.33595"
                        z3="0.13512"/>
                  <atom elementType="S"
                        id="a2"
                        x3="0.49684"
                        y3="1.89687"
                        z3="-0.28189"/>
                  <atom elementType="S"
                        id="a3"
                        x3="2.19805"
                        y3="0.85204"
                        z3="-2.6326"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.28263"
                        y3="0.33338"
                        z3="0.18578"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.76061"
                        y3="0.28137"
                        z3="-0.00891"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.03864"
                        y3="1.02108"
                        z3="-0.02755"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.33888"
                        y3="-0.71086"
                        z3="-0.0460"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.67964"
                        y3="-1.32126"
                        z3="0.13908"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.94813"
                        y3="-0.51729"
                        z3="-0.43954"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.50445"
                        y3="0.30196"
                        z3="1.45897"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.56875"
                        y3="-1.97896"
                        z3="-0.75115"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.22178"
                        y3="1.47138"
                        z3="2.16204"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.97657"
                        y3="0.86139"
                        z3="-0.95505"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.7418"
                        y3="0.59885"
                        z3="-0.1017"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.95978"
                        y3="0.02505"
                        z3="0.09725"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.36508"
                        y3="-1.58961"
                        z3="0.06596"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.64964"
                        y3="1.77194"
                        z3="0.12817"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.37362"
                        y3="-0.03334"
                        z3="-1.33538"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.68995"
                        y3="-0.46459"
                        z3="0.37816"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.4196"
                        y3="0.34247"
                        z3="1.6355"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.85815"
                        y3="-0.66651"
                        z3="1.85596"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.10985"
                        y3="-2.47356"
                        z3="0.12329"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.85094"
                        y3="-2.01769"
                        z3="-1.58684"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.47297"
                        y3="-2.54545"
                        z3="-1.03805"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.31012"
                        y3="1.4515"
                        z3="1.9720"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.82565"
                        y3="2.4399"
                        z3="1.81111"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.06425"
                        y3="1.40754"
                        z3="3.2540"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.31272"
                        y3="2.21265"
                        z3="-0.82402"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.18893"
                        y3="2.31701"
                        z3="0.96801"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.74538"
                        y3="1.76819"
                        z3="0.20471"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
               </bondArray>
               <formula concise="C 9 H 13 Cl 1 N 4 O 1 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">279.70549999999986</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/C9H13ClN4OS2/c1-4-14(5-2)9(16)17-8-12-6(10)11-7(13-8)15-3/h4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,17,9,10,16,15,14,13,1,8,7,6,5,4,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.2,12.2,13.2,16.1/rA:30ClSS1ONN2N2N2CCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s9;s10;s2s3s5;s2s6s7;s4s6s8;s1s7s8;s4;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s17;s17;s17;/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-15964.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=000026234-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000026234</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">35 32 32 16 14 14 14 14 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="30">34.9688527 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">3 0 0 0 2 2 2 2 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="30">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 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">0.000205 0.000054 0.075602 0.015963</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">-2.460194e-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">1602.0585517544</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">496</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">76</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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="Cl"
                                 id="a1"
                                 x3="-0.897439"
                                 y3="-3.335949"
                                 z3="0.135116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.496837"
                                 y3="1.89687"
                                 z3="-0.281888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="2.198051"
                                 y3="0.852039"
                                 z3="-2.632603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.282635"
                                 y3="0.333377"
                                 z3="0.185777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.760606"
                                 y3="0.281366"
                                 z3="-0.00891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.038637"
                                 y3="1.021082"
                                 z3="-0.027546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.33888"
                                 y3="-0.710863"
                                 z3="-0.046003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.679644"
                                 y3="-1.32126"
                                 z3="0.139076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.948131"
                                 y3="-0.517288"
                                 z3="-0.439544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.504453"
                                 y3="0.301961"
                                 z3="1.458965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.568754"
                                 y3="-1.978955"
                                 z3="-0.751154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.221777"
                                 y3="1.471378"
                                 z3="2.162042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.976571"
                                 y3="0.861393"
                                 z3="-0.955045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.7418"
                                 y3="0.598853"
                                 z3="-0.101699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.95978"
                                 y3="0.025052"
                                 z3="0.097249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.365078"
                                 y3="-1.589611"
                                 z3="0.065958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.649637"
                                 y3="1.771939"
                                 z3="0.128166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.373615"
                                 y3="-0.033341"
                                 z3="-1.335377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.689948"
                                 y3="-0.464589"
                                 z3="0.378156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.419596"
                                 y3="0.342472"
                                 z3="1.635501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.858147"
                                 y3="-0.666513"
                                 z3="1.855962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.109846"
                                 y3="-2.473559"
                                 z3="0.123291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.850942"
                                 y3="-2.017693"
                                 z3="-1.586842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.472969"
                                 y3="-2.545447"
                                 z3="-1.038048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.310116"
                                 y3="1.451496"
                                 z3="1.971995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.825652"
                                 y3="2.439905"
                                 z3="1.811113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.064252"
                                 y3="1.407538"
                                 z3="3.253997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.312724"
                                 y3="2.21265"
                                 z3="-0.82402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.188925"
                                 y3="2.317008"
                                 z3="0.96801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.745382"
                                 y3="1.768187"
                                 z3="0.204706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 Cl 1 N 4 O 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.70549999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13ClN4OS2/c1-4-14(5-2)9(16)17-8-12-6(10)11-7(13-8)15-3/h4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,17,9,10,16,15,14,13,1,8,7,6,5,4,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.2,12.2,13.2,16.1/rA:30ClSS1ONN2N2N2CCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s9;s10;s2s3s5;s2s6s7;s4s6s8;s1s7s8;s4;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 5.431417 0.000000 5.897590 3.084098 0.000000 4.992602 5.050403 7.086012 0.000000 5.146553 2.794462 2.743338 7.046123 0.000000 4.506940 2.694499 4.976387 2.356687 4.855951 0.000000 2.689957 2.748515 3.945780 4.086241 3.254644 2.426757 0.000000 2.689841 4.541322 6.016423 2.304254 5.673326 2.434177 2.426111 0.000000 5.635125 4.214789 3.122074 8.298203 1.494493 6.194975 4.309386 6.701386 0.000000 5.153623 3.099165 4.139734 6.905545 1.490200 4.833893 3.372726 5.590332 2.521847 0.000000 4.751188 4.967787 3.665134 8.238266 2.512584 6.400521 4.168321 6.345672 1.541914 3.349618 0.000000 6.647312 3.684988 4.941682 7.843269 2.518301 5.715682 4.723973 6.835056 3.354196 1.541560 4.529007 0.000000 5.202506 1.927425 1.692141 6.384194 1.358791 4.124033 2.942730 5.257510 2.460397 2.533588 3.262544 3.411576 0.000000 3.944993 1.803202 3.887454 3.562391 3.517990 1.365856 1.371424 2.738621 4.832739 3.614136 5.064362 4.647124 2.861235 0.000000 3.943477 3.949133 5.893999 1.361193 5.727109 1.362407 2.726024 1.375784 6.949929 5.638155 6.881685 6.675843 5.116087 2.299622 0.000000 1.809189 3.967779 5.093110 3.496338 4.530721 2.697803 1.355661 1.343667 5.443859 4.526785 5.016170 5.899361 4.268078 2.281657 2.269623 0.000000 6.337946 5.164295 7.440356 1.485756 7.559914 2.721278 4.977677 3.667270 8.915406 7.423804 9.076583 8.135487 6.775623 4.086583 2.430676 4.700236 0.000000 6.391680 4.457013 2.683239 8.796537 2.111955 6.628665 4.932457 7.319919 1.103521 3.378541 2.185070 3.977795 2.586701 5.299915 7.472249 6.108872 9.317729 0.000000 6.286706 4.857399 4.124043 9.010050 2.104431 6.902584 5.052690 7.423067 1.105307 2.555804 2.196752 3.014257 3.301222 5.555633 7.670528 6.166562 9.606893 1.795059 0.000000 4.598977 2.635150 4.368336 5.883640 2.122765 3.896872 2.651265 4.670231 3.382083 1.099873 3.962830 2.190783 2.700079 2.784821 4.652516 3.735080 6.414906 4.206374 3.595479 0.000000 4.918498 4.088657 4.784239 7.401356 2.094215 5.511268 3.720271 5.834683 2.545522 1.104829 3.004084 2.190089 3.318649 4.288730 6.117157 4.678873 8.080727 3.589177 2.362240 1.770899 0.000000 4.099047 5.108095 4.414286 7.907691 2.780118 6.224319 3.876786 5.903070 2.201477 3.139114 1.104483 4.442022 3.683616 4.932090 6.563848 4.561754 8.844990 3.111188 2.568587 3.615765 2.516131 0.000000 4.330508 4.750634 3.123339 7.717359 2.789929 5.964356 3.775838 5.835340 2.184338 3.844189 1.102329 5.134712 3.074545 4.686124 6.385410 4.548607 8.576785 2.513846 3.107297 4.242950 3.698464 1.788687 0.000000 5.553601 6.009624 4.388709 9.297633 3.461529 7.492814 5.244401 7.351471 2.178782 4.268239 1.104910 5.285919 4.224388 6.160940 7.946202 6.017910 10.159814 2.531591 2.526397 4.981067 3.809637 1.792200 1.791834 0.000000 7.308378 4.451903 5.101224 8.847380 2.773837 6.670089 5.510107 7.739801 3.134113 2.201147 4.442201 1.104986 3.789620 5.527121 7.642042 6.714844 9.153118 3.625946 2.521106 3.114204 2.570533 4.501601 5.179747 5.006239 0.000000 7.073250 3.177880 4.760443 7.589922 2.824182 5.390272 4.836371 6.873889 3.882062 2.190430 5.161757 1.103681 3.296099 4.446913 6.499236 6.069990 7.691452 4.291099 3.736984 2.531217 3.106912 5.203041 5.605080 5.973701 1.790662 0.000000 6.922650 4.396993 5.975863 8.033962 3.465116 6.079256 5.192199 7.081060 4.257751 2.181242 5.269164 1.105104 4.381479 5.138161 6.940122 6.226191 8.331128 4.985270 3.797132 2.541415 2.509715 4.986613 5.933922 6.002685 1.788194 1.790147 0.000000 6.585671 4.850309 6.892926 2.133603 7.377416 2.688062 4.994364 4.010365 8.708737 7.438861 8.927069 8.138474 6.434151 3.984669 2.732175 4.892634 1.101996 8.986570 9.468946 6.512012 8.178831 8.829071 8.354389 9.993683 9.096726 7.612620 8.467479 0.000000 6.594203 4.867764 7.476898 2.134353 7.307133 2.700795 5.001907 4.025178 8.730757 7.007336 9.032852 7.553761 6.620445 3.997375 2.742642 4.904027 1.102131 9.173158 9.323068 5.983297 7.703965 8.771268 8.653128 10.133911 8.601790 7.066132 7.659076 1.799330 0.000000 7.039858 6.262478 8.484561 2.049065 8.637598 3.788412 5.953050 4.352900 9.980113 8.472471 10.085032 9.183093 7.861034 5.147529 3.287802 5.520971 1.098421 10.392856 10.672932 7.444243 9.092586 9.819068 9.562391 11.160940 10.214531 8.746106 9.329410 1.818882 1.818350 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H13ClN4OS2</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="Cl"
                                 id="a1"
                                 x3="1.176522"
                                 y3="3.2827"
                                 z3="0.095839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.341243"
                                 y3="-1.930999"
                                 z3="-0.022606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-2.189917"
                                 y3="-0.935808"
                                 z3="-2.281734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.487778"
                                 y3="-0.453401"
                                 z3="0.039308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.548697"
                                 y3="-0.259034"
                                 z3="0.352493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.221833"
                                 y3="-1.100593"
                                 z3="0.014727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.557663"
                                 y3="0.66523"
                                 z3="0.054216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.916605"
                                 y3="1.232109"
                                 z3="0.046552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.74949"
                                 y3="0.548577"
                                 z3="-0.020832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.186461"
                                 y3="-0.232082"
                                 z3="1.797746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.366852"
                                 y3="1.989671"
                                 z3="-0.413686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.872081"
                                 y3="-1.359888"
                                 z3="2.59423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.846735"
                                 y3="-0.889324"
                                 z3="-0.625411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.931093"
                                 y3="-0.653896"
                                 z3="0.018728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.167934"
                                 y3="-0.120476"
                                 z3="0.035136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.60541"
                                 y3="1.525476"
                                 z3="0.05864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.822864"
                                 y3="-1.900568"
                                 z3="0.009343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.248154"
                                 y3="0.041758"
                                 z3="-0.864767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.430462"
                                 y3="0.541166"
                                 z3="0.849757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.092547"
                                 y3="-0.289204"
                                 z3="1.896788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.492206"
                                 y3="0.757371"
                                 z3="2.182648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.836223"
                                 y3="2.505656"
                                 z3="0.406116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.711389"
                                 y3="1.982993"
                                 z3="-1.299944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.278947"
                                 y3="2.564498"
                                 z3="-0.655518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.970836"
                                 y3="-1.323791"
                                 z3="2.482748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.520662"
                                 y3="-2.348632"
                                 z3="2.252177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.634079"
                                 y3="-1.260047"
                                 z3="3.668773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.409205"
                                 y3="-2.368101"
                                 z3="-0.898784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.414688"
                                 y3="-2.405082"
                                 z3="0.900158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.921154"
                                 y3="-1.917304"
                                 z3="0.006273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 Cl 1 N 4 O 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.70549999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13ClN4OS2/c1-4-14(5-2)9(16)17-8-12-6(10)11-7(13-8)15-3/h4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,17,9,10,16,15,14,13,1,8,7,6,5,4,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.2,12.2,13.2,16.1/rA:30ClSS1ONN2N2N2CCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s9;s10;s2s3s5;s2s6s7;s4s6s8;s1s7s8;s4;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4572125 0.2225214 0.1863655</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= 9870 NPrTT= 47979 LenC2= 8520 LenP2D= 26033.</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= 220 RedAO= T EigKep= 3.29D-03 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 212 212 212 212 212 MxSgAt= 30 MxSgA2= 30.</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">-1899.75251339880</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.72824847901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.024264919784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.01056362261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.282315143600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.97966333107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.030900291545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.04221620348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062552872414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.06435641165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022140208166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.06496361693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000607205286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.06513287344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000169256502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.06514688414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014010705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.06514872765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001843512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.06526160301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000112875355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.06526179697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000193967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.06526154076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000256213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.06526199546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000454700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.06526200728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.06526200839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.06526200850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.06526200850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.06526200848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-1900.06526201</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.893782152668e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.689811215179e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.293905248748e+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=301063835.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166810 IEndB=      166810 NGot=   939524096 MDV=   643857082</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857082 LenY=   643808241</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=  24310 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 939523572 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=300906120.</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= 24310 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 1.18D-14 1.08D-09 XBig12= 4.98D+02 1.38D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 1.18D-14 1.08D-09 XBig12= 2.41D+02 4.52D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 1.18D-14 1.08D-09 XBig12= 1.19D+00 1.99D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 1.18D-14 1.08D-09 XBig12= 1.71D-03 4.36D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">67 vectors produced by pass 4 Test12= 1.18D-14 1.08D-09 XBig12= 3.08D-07 5.04D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.18D-14 1.08D-09 XBig12= 2.72D-11 4.55D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.18D-14 1.08D-09 XBig12= 6.01D-15 9.22D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 443 with 93 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 187.03 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">236.516 -10.370 178.629 8.720 5.076 145.955</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">413.729 -6.176 355.158 34.100 24.575 322.049</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">PT1881.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-28T23:55:01.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-100.71985 -88.12486 -88.05204 -18.83323 -14.07020 -14.04159 -14.04063 -14.03954 -10.06087 -10.04848 -10.03364 -10.01224 -9.96598 -9.95653 -9.95030 -9.90817 -9.89631 -9.19882 -7.72600 -7.65401 -7.02485 -7.01139 -7.00970 -5.74906 -5.74382 -5.73589 -5.67735 -5.67067 -5.66487 -1.03144 -0.97150 -0.90791 -0.87550 -0.85850 -0.78244 -0.75229 -0.72407 -0.70179 -0.68864 -0.66616 -0.61318 -0.60362 -0.59412 -0.58824 -0.54748 -0.50635 -0.49425 -0.46977 -0.45984 -0.44333 -0.43036 -0.41857 -0.41543 -0.41284 -0.39849 -0.39312 -0.37209 -0.36215 -0.35569 -0.35340 -0.34682 -0.34467 -0.33616 -0.32665 -0.32338 -0.31919 -0.31491 -0.30033 -0.28442 -0.27642 -0.26385 -0.25003 -0.24414 -0.24173 -0.20787 -0.18741</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="144">-0.10091 -0.09089 -0.08126 -0.03693 -0.02719 0.02352 0.02864 0.03592 0.06113 0.07275 0.07850 0.07902 0.08520 0.10202 0.12040 0.12940 0.13780 0.14011 0.14479 0.15447 0.16032 0.16160 0.16648 0.17162 0.17596 0.18316 0.18807 0.19276 0.19581 0.20186 0.20680 0.22509 0.23699 0.24015 0.24558 0.25078 0.25510 0.25817 0.27837 0.28367 0.29201 0.29970 0.31971 0.32174 0.33186 0.33477 0.33977 0.34675 0.36331 0.36849 0.37523 0.37931 0.39613 0.39881 0.41163 0.42846 0.43789 0.44378 0.46150 0.46394 0.51178 0.52571 0.53481 0.54365 0.54924 0.56925 0.57391 0.58246 0.59647 0.60395 0.63223 0.65131 0.66092 0.67049 0.67747 0.68547 0.69049 0.72129 0.73776 0.74503 0.75482 0.76611 0.77641 0.77918 0.80065 0.83291 0.85594 0.86237 0.88423 0.90096 0.92520 0.94483 0.96205 1.00716 1.00826 1.03849 1.04439 1.05164 1.06827 1.07930 1.08589 1.08764 1.10619 1.12217 1.13463 1.15504 1.19448 1.21488 1.24782 1.31675 1.38016 1.39647 1.41077 1.44328 1.69589 5.11862 5.12431 5.13819 5.17368 5.18572 5.19914 5.86091 5.88357 5.89100 7.39345 7.52056 8.81997 22.37052 22.39301 22.40604 22.41911 22.49508 22.49761 22.52034 22.60880 22.63308 31.43964 31.45965 31.49593 31.50580 41.49225 191.62584 191.78952 217.72395</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl S S O N N N N 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="30">0.016663 0.337376 0.089589 -0.194263 0.100632 -0.029621 0.106088 0.079743 -0.370561 -0.351504 -0.629359 -0.639884 -0.574090 -0.285778 0.068507 -0.291950 -0.500729 0.257201 0.216180 0.259393 0.229476 0.216067 0.256784 0.218522 0.217201 0.236755 0.224511 0.250366 0.244754 0.241931</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">Cl S S O N N N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.016663 0.337376 0.089589 -0.194263 0.100632 -0.029621 0.106088 0.079743 0.102820 0.137365 0.062014 0.038583 -0.574090 -0.285778 0.068507 -0.291950 0.236321</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">-7.08769248e-01 -6.66193061e-01 1.57448188e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.36515940e+02 -1.03695410e+01 1.78629301e+02 8.72012471e+00 5.07619812e+00 1.45954602e+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">-6.2378 -0.0019 -0.0009 0.0016 5.5258 9.3334 22.2062 30.3790 39.1015</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">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|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="84">22.0727 30.3002 39.0568 69.5786 70.2783 87.6715 96.6084 124.3035 128.4323 144.6437 160.3434 171.9314 195.7480 207.5664 223.5473 224.5716 266.3372 286.2831 304.0518 330.2440 353.2578 392.6680 416.8519 432.4459 498.3627 514.6069 536.3824 586.6554 609.4811 617.8951 669.4653 756.8923 770.9189 784.8498 785.6520 802.5299 850.1633 885.3120 907.4216 950.7435 1000.7620 1011.1419 1061.7208 1077.2177 1095.1836 1114.3168 1144.6930 1151.2953 1182.3136 1191.0589 1193.8901 1240.2952 1272.9425 1288.7018 1333.1608 1349.1905 1355.1730 1388.9689 1390.9187 1403.3805 1433.1155 1437.7243 1453.0417 1459.2331 1462.4718 1465.4169 1469.4626 1472.0756 1479.3837 1482.9044 1508.6314 2988.2842 2994.5152 3009.9761 3012.2404 3026.3076 3072.5798 3081.1729 3092.2230 3093.8904 3109.5005 3114.3103 3119.5564 3157.4449</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">6.1937 7.5351 4.0756 5.9814 2.9021 2.8389 3.7171 1.6057 2.9783 4.6909 3.6122 7.3690 1.2844 3.0129 3.6469 1.3626 7.1941 4.4417 3.3926 4.1849 5.6401 13.0043 4.5481 4.7859 5.5125 7.7115 3.7195 5.3363 9.1595 9.7169 12.1746 2.2870 1.2735 2.9662 12.6540 1.9365 8.7646 13.3364 3.0745 2.4897 9.0387 2.8671 2.4106 1.8689 1.9053 1.2527 1.6303 1.8928 2.8131 5.6238 8.9906 10.7452 1.2983 1.2131 1.2695 1.2717 3.2197 1.2131 1.2119 8.2129 3.0259 1.6476 1.0500 1.0749 1.1165 1.0449 1.0673 2.2755 1.0704 1.0795 1.5919 1.0356 1.0356 1.0604 1.0291 1.0670 1.1024 1.0992 1.1003 1.0983 1.1013 1.0989 1.1051 1.1056</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0018 0.0041 0.0037 0.0171 0.0084 0.0129 0.0204 0.0146 0.0289 0.0578 0.0547 0.1283 0.0290 0.0765 0.1074 0.0405 0.3007 0.2145 0.1848 0.2689 0.4147 1.1814 0.4656 0.5273 0.8067 1.2032 0.6305 1.0821 2.0047 2.1858 3.2148 0.7719 0.4459 1.0765 4.6019 0.7348 3.7324 6.1586 1.4916 1.3259 5.3336 1.7271 1.6010 1.2777 1.3465 0.9165 1.2587 1.4782 2.3169 4.7005 7.5503 9.7390 1.2395 1.1870 1.3294 1.3639 3.4838 1.3789 1.3814 9.5301 3.6615 2.0065 1.3062 1.3486 1.4070 1.3220 1.3579 2.9053 1.3803 1.3987 2.1347 5.4485 5.4716 5.6604 5.5014 5.7576 6.1321 6.1483 6.1988 6.1941 6.2741 6.2796 6.3364 6.4938</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">1.7353 1.7861 0.7821 0.5072 0.3914 0.7960 4.4446 0.0233 0.2216 0.4235 2.6613 0.3769 0.1332 2.2423 2.1685 1.7177 1.6474 0.8149 14.1641 15.1357 3.7526 4.6216 9.8299 8.0702 7.8371 2.4494 8.5143 1.5631 0.7700 0.4768 3.6548 33.0810 43.9349 93.8922 7.8728 43.0999 60.6473 0.4265 64.1667 49.9557 179.1320 16.3125 15.7346 16.8760 13.1320 0.0583 64.4233 16.4048 108.8857 39.2446 199.9124 126.3634 62.8164 8.2300 10.6444 16.1879 234.3062 3.5249 59.7070 514.7085 389.3765 122.0645 17.2913 67.2175 18.9754 12.5078 6.8198 685.5171 8.5190 19.9541 99.3766 24.4510 19.2240 38.4093 32.0461 16.1971 1.9864 12.9083 33.8604 27.3631 15.9463 28.0817 19.3220 20.2041</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">17 16 16 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7560">0.00 0.00 0.21 0.00 0.00 0.06 0.00 -0.16 0.01 0.00 0.01 -0.15 0.00 0.03 -0.04 0.00 0.01 -0.04 0.00 0.00 0.10 0.00 0.01 0.02 0.01 0.01 -0.10 -0.01 0.12 -0.04 0.01 -0.03 -0.23 -0.05 0.20 0.03 0.00 -0.04 0.00 0.00 0.00 0.04 0.00 0.01 -0.05 0.00 0.00 0.10 0.01 0.01 -0.24 0.00 -0.06 -0.06 0.01 0.09 -0.10 -0.01 0.10 -0.03 0.01 0.16 -0.11 0.04 0.04 -0.28 0.00 -0.10 -0.24 0.01 -0.04 -0.26 -0.05 0.22 0.02 -0.07 0.16 0.10 -0.06 0.26 0.02 -0.06 0.06 -0.24 0.07 -0.03 -0.24 0.01 0.01 -0.32 0.02 0.00 -0.06 -0.01 0.01 0.19 0.26 0.14 0.01 0.01 -0.02 -0.16 -0.07 -0.03 0.01 0.00 -0.01 0.03 0.01 0.00 0.08 0.01 -0.01 -0.11 -0.07 -0.07 -0.08 -0.19 -0.05 0.04 -0.10 -0.03 0.05 -0.22 -0.08 -0.03 0.05 0.03 0.06 0.00 -0.01 0.09 0.01 -0.01 -0.08 0.01 -0.01 -0.03 0.00 -0.02 -0.15 0.05 -0.05 -0.16 -0.17 -0.15 -0.15 -0.20 -0.01 0.12 -0.26 -0.06 0.03 -0.24 -0.04 0.14 0.01 0.05 0.13 -0.10 -0.07 -0.04 -0.21 -0.12 -0.12 -0.16 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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000008021 -0.000024399 -0.000021203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000154989 0.000013866 -0.000001504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000033831 0.000026247 0.000021241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000006825 0.000030347 -0.000022051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">0.000002635 -0.000003219 0.000015081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">-0.000018751 0.000035108 0.000034355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">-0.000043542 -0.000006722 -0.000012631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000002335 -0.000016376 -0.000022029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">-0.000011472 -0.000030557 -0.000026472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">0.000030876 0.000027778 0.000008286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">0.000011072 0.000024251 -0.000020913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">0.000060690 -0.000000595 -0.000013256</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="0.496837"
                        y3="1.89687"
                        z3="-0.281888"/>
                  <atom elementType="S"
                        id="a3"
                        x3="2.198051"
                        y3="0.852039"
                        z3="-2.632603"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.282635"
                        y3="0.333377"
                        z3="0.185777"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.760606"
                        y3="0.281366"
                        z3="-0.00891"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.038637"
                        y3="1.021082"
                        z3="-0.027546"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.33888"
                        y3="-0.710863"
                        z3="-0.046003"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.679644"
                        y3="-1.32126"
                        z3="0.139076"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.948131"
                        y3="-0.517288"
                        z3="-0.439544"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.504453"
                        y3="0.301961"
                        z3="1.458965"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.568754"
                        y3="-1.978955"
                        z3="-0.751154"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.221777"
                        y3="1.471378"
                        z3="2.162042"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.976571"
                        y3="0.861393"
                        z3="-0.955045"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.7418"
                        y3="0.598853"
                        z3="-0.101699"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.95978"
                        y3="0.025052"
                        z3="0.097249"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.365078"
                        y3="-1.589611"
                        z3="0.065958"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.649637"
                        y3="1.771939"
                        z3="0.128166"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.373615"
                        y3="-0.033341"
                        z3="-1.335377"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.689948"
                        y3="-0.464589"
                        z3="0.378156"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.419596"
                        y3="0.342472"
                        z3="1.635501"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.858147"
                        y3="-0.666513"
                        z3="1.855962"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.109846"
                        y3="-2.473559"
                        z3="0.123291"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.850942"
                        y3="-2.017693"
                        z3="-1.586842"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.472969"
                        y3="-2.545447"
                        z3="-1.038048"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.310116"
                        y3="1.451496"
                        z3="1.971995"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.825652"
                        y3="2.439905"
                        z3="1.811113"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.064252"
                        y3="1.407538"
                        z3="3.253997"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.312724"
                        y3="2.21265"
                        z3="-0.82402"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.188925"
                        y3="2.317008"
                        z3="0.96801"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.745382"
                        y3="1.768187"
                        z3="0.204706"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">279.70549999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H13ClN4OS2/c1-4-14(5-2)9(16)17-8-12-6(10)11-7(13-8)15-3/h4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,17,9,10,16,15,14,13,1,8,7,6,5,4,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.2,12.2,13.2,16.1/rA:30ClSS1ONN2N2N2CCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s9;s10;s2s3s5;s2s6s7;s4s6s8;s1s7s8;s4;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
