<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210831</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)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="2.12249"
                        y3="1.78288"
                        z3="-2.66694"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.80136"
                        y3="-2.48235"
                        z3="-0.77574"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-5.16524"
                        y3="-0.54666"
                        z3="1.08052"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.03387"
                        y3="1.95479"
                        z3="-0.09085"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.21164"
                        y3="1.22344"
                        z3="2.59994"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.35369"
                        y3="0.73174"
                        z3="0.36821"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-5.85752"
                        y3="-1.11872"
                        z3="-1.6220"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.50338"
                        y3="-0.19183"
                        z3="0.52761"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.40443"
                        y3="2.27409"
                        z3="1.16701"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.78669"
                        y3="1.36076"
                        z3="1.46461"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.76457"
                        y3="0.58477"
                        z3="0.90731"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.90166"
                        y3="0.8793"
                        z3="-0.13011"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.50779"
                        y3="0.70695"
                        z3="-1.39529"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.18581"
                        y3="0.00879"
                        z3="0.92728"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.40922"
                        y3="-0.33346"
                        z3="-1.6021"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.09143"
                        y3="-1.03689"
                        z3="0.72057"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.68884"
                        y3="-1.19362"
                        z3="-0.53226"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.55264"
                        y3="-0.8656"
                        z3="-0.53754"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.26193"
                        y3="-0.94203"
                        z3="1.32234"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.63936"
                        y3="-0.75132"
                        z3="-0.42575"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.06931"
                        y3="3.31895"
                        z3="0.98841"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.13085"
                        y3="2.26739"
                        z3="2.00057"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.00311"
                        y3="0.89989"
                        z3="-0.57417"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.98172"
                        y3="1.40157"
                        z3="0.19313"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.63044"
                        y3="1.07455"
                        z3="1.90367"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.71386"
                        y3="0.12787"
                        z3="1.90191"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.88618"
                        y3="-0.47366"
                        z3="-2.57548"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.32692"
                        y3="-1.72549"
                        z3="1.53506"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <formula concise="C11H10Cl2N2O2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">295.10089999999985</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/C11H10Cl2N2O2S/c12-8-1-2-10(9(13)5-8)17-6-11(16)15-3-4-18-7-14/h1-2,5,15H,3-4,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,8,11,15,9,18,17,13,12,10,2,1,7,6,5,4,3/CRV:1.3,2.3,5.3,7.2,8.3,9.3,10.3,11.3,14.1,16.1/rA:28ClClSOO1NN1CCC3CC3C3C3C3C3C3C2HHHHHHHHHH/rB:;;;;;;s6;s4;s5s6s9;s3s8;s4;s1s12;s12;s13;s14;s2s15s16;s3s7;s8;s8;s9;s9;s6;s11;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17179.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=000210831.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000210831</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 3 3 4 4 5 6 6 6 7 8 8 8 9 9 9 11 11 12 12 13 14 14 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">13 17 11 18 9 12 10 8 10 23 18 11 19 20 10 21 22 24 25 13 14 15 16 26 17 27 17 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.7097 1.7198 1.8089 1.6941 1.4423 1.3825 1.22 1.4833 1.3854 1.0194 1.1546 1.529 1.1192 1.1137 1.5302 1.1117 1.1057 1.1065 1.1183 1.4134 1.3988 1.392 1.3987 1.0894 1.4009 1.093 1.3968 1.0923</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">11 9 8 8 10 6 6 6 11 11 19 4 4 4 10 10 21 5 5 6 3 3 3 8 8 24 4 4 13 1 1 12 12 12 16 13 13 17 14 14 17 2 2 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">3 4 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">18 12 10 23 23 11 19 20 19 20 20 10 21 22 21 22 22 6 9 9 8 24 25 24 25 25 13 14 14 12 15 15 16 26 26 17 27 27 17 28 28 15 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">101.7345 118.0936 120.9899 117.9432 121.0607 110.4729 109.0527 108.3866 110.0019 111.5311 107.3046 112.1586 101.5083 111.679 110.9506 111.1722 108.9564 122.8758 121.2853 115.8284 110.1688 111.8126 106.3502 112.1183 110.1672 105.979 112.9212 126.1697 120.9069 119.4973 120.3825 120.1201 119.018 121.3495 119.632 118.3393 120.7145 120.9461 119.5619 120.0481 120.3899 118.7562 119.1918 122.0519</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A45 A46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">182.6471</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.9621</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">18 18 18 12 12 12 9 9 10 10 10 23 23 23 8 8 23 23 6 6 6 19 19 19 20 20 20 4 4 21 21 22 22 4 4 14 14 4 4 13 13 1 1 12 12 12 12 26 26 13 13 27 27 14 14 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">11 11 11 9 9 9 12 12 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="57">8 24 25 10 21 22 13 14 11 19 20 11 19 20 5 9 5 9 3 24 25 3 24 25 3 24 25 5 6 5 6 5 6 1 15 1 15 16 26 16 26 17 27 17 27 17 28 17 28 2 16 2 16 2 15 2 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">-76.5157 48.8685 164.1094 -79.5774 161.9384 45.9822 -176.9311 3.6094 70.3814 -50.6301 -167.1441 -108.7143 130.2741 13.7602 -1.9325 179.2355 177.1349 -1.697 179.3375 54.1274 -63.6368 -60.2172 174.5727 56.8085 58.7235 -66.4865 175.7492 159.7987 -21.3492 -87.4584 91.3937 33.9623 -147.1856 -0.102 -179.975 179.3895 -0.4835 179.8998 0.1512 0.48 -179.2686 -179.6913 0.3393 0.1806 -179.7888 -0.183 179.8932 179.57 -0.3538 -179.9799 0.1153 -0.0106 -179.9153 179.9807 -0.115 -0.0958 179.8085</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">141</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9870 NPrTT= 48610 LenC2= 8097 LenP2D= 25252.</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= 224 RedAO= T EigKep= 5.24D-04 NBF= 224</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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 10 out of a maximum of 141</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="78">0.00178 0.00328 0.00384 0.00490 0.01062 0.01251 0.01839 0.01984 0.02035 0.02063 0.02084 0.02101 0.02111 0.02119 0.02128 0.02149 0.02534 0.03510 0.04316 0.04568 0.04964 0.05078 0.05130 0.05466 0.05932 0.07357 0.08965 0.11083 0.11712 0.12630 0.13444 0.15004 0.15356 0.15911 0.16006 0.16046 0.16405 0.21184 0.22026 0.22208 0.22429 0.23635 0.24499 0.24714 0.24780 0.24997 0.25024 0.25193 0.25924 0.27351 0.28478 0.29838 0.30020 0.31662 0.31817 0.32142 0.32245 0.32696 0.33049 0.33391 0.34074 0.34190 0.34517 0.34596 0.35077 0.35625 0.39823 0.41706 0.42186 0.44421 0.45793 0.46110 0.47144 0.47512 0.48418 0.50472 0.89859 1.34997</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.25426630D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00107508 0.00000068</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000048 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="131">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="131">3.42325 3.43690 3.61902 3.29625 2.78011 2.65692 2.39639 2.78074 2.60319 1.93504 2.26720 2.91399 2.08667 2.08532 2.90963 2.08476 2.08654 2.07984 2.08279 2.68177 2.67676 2.65606 2.66975 2.06686 2.66384 2.06487 2.65668 2.06566 1.72677 2.05716 2.11527 2.10384 2.06342 1.93038 1.90189 1.89830 1.90494 1.93127 1.89651 1.97756 1.82196 1.95693 1.90417 1.90421 1.89551 2.16136 2.11362 2.00749 1.94600 1.87544 1.80892 1.96555 1.93560 1.92526 2.03209 2.17782 2.07327 2.08593 2.07763 2.11963 2.10273 2.10870 2.07169 2.06715 2.10026 2.11577 2.08063 2.09780 2.10474 2.07360 2.08666 2.12292 3.18004 3.13345 -1.17561 0.98611 3.02449 -1.42882 2.78476 0.73612 -3.02545 0.11989 1.36522 -0.72886 -2.79364 -1.81574 2.37337 0.30858 -0.04487 3.13680 3.13521 0.03369 -3.12615 1.04717 -1.11994 -1.03391 3.13942 0.97231 1.05225 -1.05761 3.05846 2.80362 -0.37686 -1.45812 1.64460 0.61019 -2.57028 -0.00621 3.13663 3.13187 -0.00848 -3.13499 0.01921 0.01044 -3.11855 -3.13990 0.00430 0.00045 -3.13853 -0.00443 -3.14065 3.12482 -0.01140 -3.13912 0.00585 -0.00016 -3.13838 3.14111 -0.00389 -0.00588 3.13231</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="131">0.00003 0.00002 -0.00005 0.00005 -0.00003 0.00001 0.00004 -0.00002 -0.00001 0.00000 -0.00008 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="131">0.00001 0.00003 0.00001 0.00007 -0.00002 0.00004 0.00004 -0.00004 -0.00001 0.00001 0.00005 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00006 -0.00006 0.00000 -0.00003 0.00004 -0.00001 -0.00003 0.00002 0.00000 0.00003 0.00002 -0.00004 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00004 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00002 0.00046 0.00045 0.00045 -0.00033 -0.00030 -0.00032 0.00041 0.00044 0.00040 0.00044 0.00040 0.00053 0.00056 0.00052 0.00006 0.00006 -0.00006 -0.00006 0.00004 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00045 0.00045 0.00047 0.00046 0.00043 0.00043 0.00004 0.00004 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="131">0.00005 0.00004 -0.00018 0.00012 -0.00006 0.00001 0.00003 -0.00006 -0.00002 0.00001 -0.00005 0.00007 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00002 -0.00006 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00009 -0.00009 0.00004 0.00003 -0.00006 -0.00006 0.00002 0.00005 -0.00004 0.00003 0.00000 0.00005 0.00010 0.00000 -0.00006 -0.00007 -0.00002 0.00001 -0.00008 0.00008 0.00010 0.00004 -0.00004 0.00002 -0.00012 0.00001 0.00002 -0.00008 0.00006 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00005 -0.00006 0.00002 0.00004 -0.00003 0.00001 0.00002 -0.00003 -0.00004 0.00007 -0.00003 -0.00004 -0.00120 -0.00108 -0.00108 -0.00073 -0.00075 -0.00079 0.00051 0.00070 0.00035 0.00042 0.00038 0.00053 0.00061 0.00057 0.00006 -0.00016 -0.00012 -0.00035 0.00012 -0.00002 0.00005 0.00008 -0.00006 0.00002 0.00008 -0.00006 0.00001 0.00039 0.00060 0.00051 0.00072 0.00040 0.00062 0.00014 0.00017 -0.00003 0.00000 -0.00017 -0.00014 0.00002 0.00005 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00005 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00005 0.00000 0.00000 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="131">0.00006 0.00007 -0.00017 0.00019 -0.00008 0.00005 0.00007 -0.00011 -0.00003 0.00001 0.00000 0.00009 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00003 -0.00006 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00007 -0.00008 0.00004 0.00009 -0.00012 -0.00006 -0.00001 0.00009 -0.00005 0.00001 0.00003 0.00005 0.00014 0.00002 -0.00010 -0.00008 -0.00003 0.00003 -0.00011 0.00009 0.00015 0.00004 -0.00007 -0.00001 -0.00012 0.00001 0.00004 -0.00010 0.00006 0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00004 -0.00003 0.00000 0.00003 -0.00004 0.00000 0.00004 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 -0.00074 -0.00063 -0.00063 -0.00106 -0.00105 -0.00111 0.00092 0.00114 0.00075 0.00086 0.00078 0.00106 0.00117 0.00109 0.00012 -0.00010 -0.00019 -0.00040 0.00016 0.00001 0.00008 0.00008 -0.00007 0.00000 0.00008 -0.00007 0.00001 0.00084 0.00105 0.00097 0.00119 0.00084 0.00105 0.00018 0.00021 -0.00002 0.00001 -0.00020 -0.00016 0.00001 0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00003 0.00002 -0.00006 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00004 0.00001 -0.00001 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="131">3.42332 3.43697 3.61885 3.29643 2.78002 2.65696 2.39647 2.78063 2.60316 1.93505 2.26720 2.91408 2.08666 2.08532 2.90960 2.08476 2.08654 2.07985 2.08282 2.68171 2.67673 2.65608 2.66975 2.06687 2.66384 2.06486 2.65668 2.06565 1.72684 2.05708 2.11531 2.10394 2.06330 1.93032 1.90188 1.89839 1.90490 1.93128 1.89654 1.97761 1.82209 1.95695 1.90407 1.90413 1.89549 2.16139 2.11351 2.00758 1.94615 1.87548 1.80885 1.96554 1.93548 1.92527 2.03214 2.17772 2.07332 2.08596 2.07762 2.11960 2.10272 2.10868 2.07172 2.06712 2.10026 2.11580 2.08059 2.09781 2.10478 2.07357 2.08664 2.12297 3.18001 3.13344 -1.17635 0.98548 3.02386 -1.42988 2.78371 0.73501 -3.02453 0.12103 1.36597 -0.72800 -2.79286 -1.81468 2.37453 0.30967 -0.04475 3.13670 3.13502 0.03329 -3.12599 1.04718 -1.11985 -1.03383 3.13934 0.97231 1.05233 -1.05768 3.05847 2.80445 -0.37580 -1.45714 1.64579 0.61103 -2.56922 -0.00602 3.13684 3.13185 -0.00847 -3.13519 0.01905 0.01045 -3.11849 -3.13990 0.00431 0.00043 -3.13855 -0.00445 -3.14062 3.12476 -0.01141 -3.13914 0.00586 -0.00018 -3.13837 3.14115 -0.00388 -0.00589 3.13227</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">0.000084 0.000014 0.003668 0.001075</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">-6.087916e-08</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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 3 3 4 4 5 6 6 6 7 8 8 8 9 9 9 11 11 12 12 13 14 14 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">13 17 11 18 9 12 10 8 10 23 18 11 19 20 10 21 22 24 25 13 14 15 16 26 17 27 17 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.8115 1.8187 1.9151 1.7443 1.4712 1.406 1.2681 1.4715 1.3776 1.024 1.1998 1.542 1.1042 1.1035 1.5397 1.1032 1.1041 1.1006 1.1022 1.4191 1.4165 1.4055 1.4128 1.0937 1.4096 1.0927 1.4059 1.0931</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">11 9 8 8 10 6 6 6 11 11 19 4 4 4 10 10 21 5 5 6 3 3 3 8 8 24 4 4 13 1 1 12 12 12 16 13 13 17 14 14 17 2 2 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">3 4 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">18 12 10 23 23 11 19 20 19 20 20 10 21 22 21 22 22 6 9 9 8 24 25 24 25 25 13 14 14 12 15 15 16 26 26 17 27 27 17 28 28 15 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">98.9365 117.8667 121.1959 120.5414 118.2255 110.6029 108.9705 108.7645 109.1453 110.6537 108.662 113.3061 104.3904 112.1238 109.1008 109.1032 108.6048 123.837 121.1017 115.0209 111.4976 107.4549 103.6436 112.6177 110.9016 110.3091 116.4304 124.7799 118.7894 119.5151 119.0392 121.4457 120.4774 120.8198 118.6989 118.4388 120.3362 121.2249 119.2115 120.1952 120.5926 118.8085 119.5569 121.6343</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">182.2027</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">18 18 18 12 12 12 9 9 10 10 10 23 23 23 8 8 23 23 6 6 6 19 19 19 20 20 20 4 4 21 21 22 22 4 4 14 14 4 4 13 13 1 1 12 12 12 12 26 26 13 13 27 27 14 14 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">11 11 11 9 9 9 12 12 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">8 24 25 10 21 22 13 14 11 19 20 11 19 20 5 9 5 9 3 24 25 3 24 25 3 24 25 5 6 5 6 5 6 1 15 1 15 16 26 16 26 17 27 17 27 17 28 17 28 2 16 2 16 2 15 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">-67.3576 56.5 173.2903 -81.8655 159.555 42.1768 -173.3457 6.8693 78.2214 -41.7603 -160.0638 -104.0344 135.9839 17.6803 -2.5709 179.7254 179.6341 1.9304 -179.1153 59.9985 -64.1677 -59.2384 179.8754 55.7092 60.2894 -60.5967 175.2371 160.6353 -21.5923 -83.5439 94.2285 34.9615 -147.2661 -0.3555 179.7159 179.4429 -0.4856 -179.6217 1.1006 0.5981 -178.6797 -179.9033 0.2464 0.0256 -179.8247 -0.2537 -179.9458 179.0391 -0.653 -179.8583 0.3354 -0.0093 -179.8157 179.9722 -0.2229 -0.337</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.12249"
                                 y3="1.782877"
                                 z3="-2.666944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.801356"
                                 y3="-2.48235"
                                 z3="-0.775744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-5.165236"
                                 y3="-0.546657"
                                 z3="1.080516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.033873"
                                 y3="1.954788"
                                 z3="-0.090849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.21164"
                                 y3="1.223439"
                                 z3="2.599941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.353688"
                                 y3="0.731735"
                                 z3="0.368205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-5.85752"
                                 y3="-1.118716"
                                 z3="-1.622004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.503381"
                                 y3="-0.191834"
                                 z3="0.527608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.404433"
                                 y3="2.27409"
                                 z3="1.167013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.786691"
                                 y3="1.360764"
                                 z3="1.464607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.764574"
                                 y3="0.584768"
                                 z3="0.907305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.901664"
                                 y3="0.879302"
                                 z3="-0.130111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.507794"
                                 y3="0.706947"
                                 z3="-1.395292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.185814"
                                 y3="0.008792"
                                 z3="0.927275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.409218"
                                 y3="-0.33346"
                                 z3="-1.602098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.091425"
                                 y3="-1.036893"
                                 z3="0.720574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.68884"
                                 y3="-1.193623"
                                 z3="-0.532258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.552639"
                                 y3="-0.865604"
                                 z3="-0.537543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.261929"
                                 y3="-0.942025"
                                 z3="1.322339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.639363"
                                 y3="-0.751315"
                                 z3="-0.425754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.069308"
                                 y3="3.318953"
                                 z3="0.988414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.130852"
                                 y3="2.267392"
                                 z3="2.000571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.003107"
                                 y3="0.899887"
                                 z3="-0.574169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.981718"
                                 y3="1.40157"
                                 z3="0.193134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.630438"
                                 y3="1.074554"
                                 z3="1.903669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.713857"
                                 y3="0.127872"
                                 z3="1.901914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.886178"
                                 y3="-0.473664"
                                 z3="-2.575479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.326921"
                                 y3="-1.72549"
                                 z3="1.535061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C11H10Cl2N2O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">295.10089999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H10Cl2N2O2S/c12-8-1-2-10(9(13)5-8)17-6-11(16)15-3-4-18-7-14/h1-2,5,15H,3-4,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,8,11,15,9,18,17,13,12,10,2,1,7,6,5,4,3/CRV:1.3,2.3,5.3,7.2,8.3,9.3,10.3,11.3,14.1,16.1/rA:28ClClSOO1NN1CCC3CC3C3C3C3C3C3C2HHHHHHHHHH/rB:;;;;;;s6;s4;s5s6s9;s3s8;s4;s1s12;s12;s13;s14;s2s15s16;s3s7;s8;s8;s9;s9;s6;s11;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dictRef="cc:rotconst"
                            size="3">0.4536867 0.1184696 0.1158951</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <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  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">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="224">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="224">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 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   O  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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="224">0.74382 1.22404 0.97449 1.00953 1.09213 0.91570 1.80201 1.79523 1.79164 0.22722 0.22753 0.22766 0.91598 0.83229 0.78883 0.92846 0.77654 0.68551 0.74381 1.22405 0.97430 1.01002 1.08761 0.92500 1.79431 1.79157 1.80316 0.22784 0.22789 0.22689 0.81815 0.78519 0.93315 0.77422 0.70851 0.94186 0.74104 1.22735 0.97752 1.00751 1.09997 0.78448 1.80076 1.80411 1.79179 0.20980 0.20925 0.21171 0.73955 0.78268 0.62099 0.58075 0.66404 0.37486 1.13227 0.85938 0.94021 0.90201 1.17263 1.15903 1.12470 0.35912 0.32070 0.29351 1.13243 0.85925 0.97001 0.83902 1.19351 1.12675 1.09399 0.38714 0.39167 0.23106 1.15917 0.83118 0.82396 0.70522 1.03933 1.07902 0.99023 0.27929 0.32500 0.14255 1.16039 0.82962 0.95440 0.70646 0.83815 0.84711 1.05019 0.19751 0.20655 0.14669 1.17435 0.81428 0.73370 0.61700 0.79210 0.86239 0.96687 0.02496 0.13344 0.20004 1.17436 0.81403 0.74592 0.67604 0.88407 0.94676 0.78454 0.12684 0.19355 0.11476 1.17448 0.81412 0.79297 0.23182 0.85223 0.80679 0.85666 0.08166 0.12049 0.06041 1.17429 0.81419 0.72192 0.78528 0.81411 0.88349 0.97703 0.07614 0.14921 0.31731 1.17436 0.81397 0.77504 0.22097 0.81333 0.81069 0.94283 0.09281 0.03130 -0.20231 1.17429 0.81392 0.74274 0.67989 0.89900 0.87134 0.85383 0.19071 0.11406 0.02577 1.17428 0.81413 0.75008 0.49996 0.86245 0.86956 0.92331 0.16028 0.09018 0.16008 1.17433 0.81404 0.75059 0.50126 0.84547 0.85726 0.93289 0.13862 0.03916 0.13061 1.17434 0.81407 0.75066 0.52677 0.83598 0.88248 0.91221 0.12029 0.15682 0.04758 1.17434 0.81402 0.75166 0.61403 0.83160 0.82941 0.94810 0.11768 0.05448 0.02835 1.17449 0.81399 0.78902 0.43716 0.84230 0.83711 0.93728 0.21459 0.21412 0.15587 0.50264 0.24077 0.50855 0.23679 0.50584 0.23002 0.50790 0.24511 0.48838 0.16479 0.50467 0.20731 0.49684 0.17114 0.51423 0.21623 0.50802 0.21257 0.51168 0.22926</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.1354 1.8341 1.5886</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2322</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-151.2000 -125.1785 -134.5400</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.9654 -6.3162 -2.4929</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-14.2272 11.7944 2.4328 -6.9654 -6.3162 -2.4929</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">124.8476 -20.3199 14.4037 -9.4736 38.0972 85.4047 53.4419 -20.5820 27.5023 20.2910</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10344.9738 -1512.4828 -1640.5435 -48.3419 161.2564 139.9107 -34.4783 591.8685 -99.3660 -1848.1611 -1920.6017 -528.1688 -118.0549 224.0128 8.5483</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="2.237882"
                                 y3="1.876124"
                                 z3="-2.786841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.950016"
                                 y3="-2.561396"
                                 z3="-0.84021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-5.385377"
                                 y3="-0.396332"
                                 z3="1.098392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.014083"
                                 y3="1.957941"
                                 z3="-0.098957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.193598"
                                 y3="1.201196"
                                 z3="2.735998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.411633"
                                 y3="0.784632"
                                 z3="0.449045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-5.619284"
                                 y3="-1.502812"
                                 z3="-1.619181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.57857"
                                 y3="-0.097984"
                                 z3="0.605787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.417743"
                                 y3="2.243702"
                                 z3="1.215218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.792802"
                                 y3="1.350168"
                                 z3="1.542144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.854067"
                                 y3="0.729454"
                                 z3="0.86321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.910402"
                                 y3="0.878822"
                                 z3="-0.193264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.578438"
                                 y3="0.719223"
                                 z3="-1.435116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.179345"
                                 y3="-0.041637"
                                 z3="0.849251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.501097"
                                 y3="-0.320468"
                                 z3="-1.643093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.10582"
                                 y3="-1.090824"
                                 z3="0.657488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.754994"
                                 y3="-1.214652"
                                 z3="-0.583343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.501576"
                                 y3="-1.037243"
                                 z3="-0.519727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.405681"
                                 y3="-0.772892"
                                 z3="1.462471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.6878"
                                 y3="-0.707578"
                                 z3="-0.307548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.083134"
                                 y3="3.292405"
                                 z3="1.142277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.15585"
                                 y3="2.165491"
                                 z3="2.03267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.017524"
                                 y3="0.966387"
                                 z3="-0.47841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.079607"
                                 y3="1.426198"
                                 z3="0.041621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.7830"
                                 y3="1.274606"
                                 z3="1.818473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.667302"
                                 y3="0.037382"
                                 z3="1.812486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.007305"
                                 y3="-0.424735"
                                 z3="-2.605813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.309207"
                                 y3="-1.79908"
                                 z3="1.464872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C11H10Cl2N2O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">295.10089999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H10Cl2N2O2S/c12-8-1-2-10(9(13)5-8)17-6-11(16)15-3-4-18-7-14/h1-2,5,15H,3-4,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,8,11,15,9,18,17,13,12,10,2,1,7,6,5,4,3/CRV:1.3,2.3,5.3,7.2,8.3,9.3,10.3,11.3,14.1,16.1/rA:28ClClSOO1NN1CCC3CC3C3C3C3C3C3C2HHHHHHHHHH/rB:;;;;;;s6;s4;s5s6s9;s3s8;s4;s1s12;s12;s13;s14;s2s15s16;s3s7;s8;s8;s9;s9;s6;s11;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 5.553073 0.000000 8.852863 10.736202 0.000000 2.954505 6.038662 6.923102 0.000000 6.536998 8.043032 4.775443 3.671988 0.000000 4.998127 7.302648 4.196066 2.749738 2.334784 0.000000 8.632248 10.650705 2.943503 7.634753 6.772439 5.216732 0.000000 6.213311 8.052261 2.865282 4.198886 2.853737 1.471503 4.021190 0.000000 4.411859 6.917750 6.376490 1.471169 2.448675 2.462218 7.649567 3.851336 0.000000 5.310536 7.345469 4.933449 2.515440 1.268116 1.377551 6.436489 2.482514 1.539708 0.000000 7.193717 9.552131 1.915102 5.112126 3.287547 2.477915 3.776409 1.542016 4.545900 3.196494 0.000000 2.797945 4.636043 7.518164 1.405980 4.280108 3.384871 8.025061 4.662993 2.464701 3.246710 5.862385 0.000000 1.811507 4.091547 8.431221 2.401448 5.644356 4.413050 8.495527 5.606054 3.743917 4.541744 6.830778 1.419134 0.000000 4.111253 4.108538 7.577130 2.501049 4.059703 3.706481 8.309441 4.764472 2.908599 3.354233 6.082502 1.416479 2.440597 0.000000 2.780087 2.786709 9.300049 3.709547 6.597883 5.452816 9.196731 6.486085 4.924630 5.601280 7.841067 2.463861 1.405528 2.834882 0.000000 4.628120 2.794055 8.530952 3.773929 5.297033 4.895729 9.026649 5.770675 4.319246 4.684049 7.196927 2.456076 2.816627 1.412771 2.458122 0.000000 4.087778 1.818730 9.329751 4.220494 6.429845 5.635334 9.435734 6.540260 5.131499 5.637238 7.985604 2.817324 2.418609 2.431247 1.409645 1.405852 0.000000 8.574773 10.567002 1.744299 7.183453 5.845428 4.580981 1.199753 3.270009 6.986628 5.667768 2.783527 7.662592 8.319239 7.865232 9.100761 8.687691 9.258489 0.000000 6.829100 7.912482 3.025383 4.646536 2.643490 2.107379 4.511829 1.104219 4.139166 2.667416 2.171170 4.908991 5.955154 4.683293 6.688739 5.579043 6.506490 3.685588 0.000000 6.089725 7.877602 3.057853 4.566448 3.890916 2.104217 3.308531 1.103502 4.546786 3.353610 2.189957 4.865511 5.571395 5.046857 6.343184 5.885933 6.468600 2.840957 1.793550 0.000000 4.699655 7.866625 6.596463 2.046490 2.922867 3.000637 7.945900 4.343642 1.103205 2.167820 4.706182 3.308770 4.414835 3.949152 5.700316 5.346433 6.064147 7.259277 4.777381 5.077394 0.000000 4.947950 6.707653 7.086851 2.146394 2.635231 3.317620 8.526130 4.594040 1.104149 2.168551 5.341264 2.679486 4.017585 2.705445 5.019104 4.036966 5.002443 7.816237 4.652281 5.338988 1.792611 0.000000 4.093183 6.941735 4.839571 2.292290 3.227779 1.023978 5.345512 2.178355 2.561231 2.068920 3.146754 2.943082 3.729252 3.605380 4.840497 4.745982 5.248320 4.911514 2.952810 2.370902 3.041124 3.530854 0.000000 6.936375 9.910228 2.478592 5.123299 3.954660 2.774110 3.702427 2.212357 4.719300 3.613922 1.100604 6.019552 6.856393 6.479296 7.959659 7.638393 8.291299 2.899250 3.107545 2.571389 4.692823 5.649852 3.139779 0.000000 7.604062 9.901974 2.424492 5.211094 2.748135 2.781868 4.785754 2.192091 4.353080 3.003889 1.102165 6.051327 7.166742 6.182349 8.220996 7.375567 8.293761 3.710165 2.493189 3.106200 4.413134 5.023126 3.608120 1.807804 0.000000 4.986015 4.956476 7.101994 2.787267 3.223676 3.449231 8.200175 4.416092 2.604991 2.801537 5.644962 2.188642 3.441220 1.093734 3.928344 2.162453 3.415559 7.614910 4.167522 4.900656 3.681569 2.199753 3.649596 6.171850 5.588967 0.000000 2.908191 2.927692 10.096753 4.573931 7.630727 6.337161 9.736884 7.334500 5.882669 6.587630 8.669916 3.452051 2.172747 3.927553 1.092680 3.450432 2.185867 9.754268 7.602535 7.084240 6.577570 6.029560 5.631161 8.708215 9.118713 5.021009 0.000000 5.721182 2.930321 8.814636 4.672083 5.558118 5.476660 9.450773 6.188511 4.976644 5.172061 7.620234 3.446336 3.909706 2.178115 3.447109 1.093098 2.176112 9.063605 5.806291 6.347987 6.036128 4.547215 5.490424 8.186735 7.737699 2.487827 4.352774 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4299955 0.1137322 0.1108428</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= 207 207 207 207 207 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9870 NPrTT= 48610 LenC2= 8040 LenP2D= 24973.</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= 224 RedAO= T EigKep= 5.84D-04 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 205 205 205 205 205 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.76651675166</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.62301254554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.143504206123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.97990700978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.356894464243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.97342623777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006480772010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.10646453214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133038294366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.11770844580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011243913664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.11871762670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001009180894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.11903925850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000321631799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.11906490643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025647928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.11906672378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001817357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.11934050808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000273784295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.11934069726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000189179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.11934059596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000101296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.11934083174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000235781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.11934084784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.11934084881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.11934084888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.11934084886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.11934084891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</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">-2002.11934085</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">1.996395841966e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.840307406941e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.285379407265e+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=323399622.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      171822 IEndB=      171822 NGot=   939524096 MDV=   621819675</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   621819675 LenY=   621769058</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=  25200 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">8.40121152e-01 7.21595631e-01 6.24995520e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">17 17 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009598886 0.029430685 -0.037313347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031116359 -0.036001256 -0.006951285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024626068 -0.012413770 0.031065073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002470017 0.006869975 -0.004675763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023326642 -0.007464289 0.065339561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005153875 -0.004008156 -0.002764508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026551849 -0.021803875 -0.093882983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015815161 -0.003756111 0.000293006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001668382 0.014395354 -0.003517473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016798740 0.002990732 -0.054560543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019808649 0.027153677 0.004815631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000512033 0.001986866 -0.009306721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009440586 -0.024024327 0.026927163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002842489 0.001973847 0.005585963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002865587 -0.001667755 -0.004223490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001562986 -0.004913360 0.007028002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016995071 0.019561018 0.004485083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022002139 0.017053437 0.068139598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002830200 0.006300957 -0.004833013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000327611 0.004196591 0.004369244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002509468 -0.004390337 0.007631599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003478493 -0.000929865 0.001979347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005053808 0.002721504 -0.000395187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001230657 -0.004905097 -0.001098255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001202979 -0.007361535 -0.006595372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001380366 -0.000023920 0.002333472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000034945 -0.000046202 -0.000121200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000526838 -0.000924788 0.000246396</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.093882983</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020237046</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.14430500654</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.14438874574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083739199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.14438929086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000545121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.14462339997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000234109104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.14461748281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005917157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.14462420224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006719435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.14462410597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000096274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.14462431264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000206673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.14462432363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.14462432413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.14462432427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.14462432427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-2002.14462432</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.995260796189e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.770786560518e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.251268089504e+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=323399622.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      171822 IEndB=      171822 NGot=   939524096 MDV=   621819675</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   621819675 LenY=   621769058</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=  25200 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="224">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224</array>
                     <array dataType="xsd:string" dictRef="x:label" size="224">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.995260796189D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2278.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-20T14:57:50.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl Cl S O O N N C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.041382 0.002471 0.371823 -0.263566 -0.224839 -0.374937 0.062929 -0.319144 -0.460867 0.208353 -0.712979 0.527011 -0.365536 -0.304316 -0.184236 -0.221204 -0.163657 -0.415934 0.256585 0.254653 0.264133 0.246994 0.346827 0.288016 0.332018 0.269541 0.279416 0.259064</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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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  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">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  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">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  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">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="224">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="224">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 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   O  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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="224">0.74384 1.22401 0.97481 1.00997 1.09276 0.92378 1.80236 1.79437 1.79054 0.22749 0.22802 0.22822 0.91680 0.81609 0.76876 0.95336 0.79884 0.71682 0.74384 1.22402 0.97466 1.01031 1.08977 0.92816 1.79348 1.79104 1.80292 0.22827 0.22835 0.22724 0.80286 0.77295 0.92608 0.79356 0.74225 0.95922 0.74110 1.22727 0.97860 1.00707 1.10676 0.80768 1.79996 1.80225 1.79161 0.21037 0.20994 0.21190 0.72254 0.75313 0.61387 0.62922 0.65284 0.41985 1.13233 0.85935 0.94315 0.91350 1.16787 1.15702 1.10416 0.36955 0.33222 0.29269 1.13253 0.85917 0.97392 0.86161 1.20240 1.11327 1.05814 0.40807 0.40273 0.24442 1.15916 0.83118 0.82569 0.69974 1.02774 1.09055 0.99267 0.25461 0.33481 0.14074 1.16050 0.82955 0.96251 0.74090 0.81043 0.86578 1.01180 0.22105 0.21700 0.16473 1.17432 0.81430 0.73454 0.61554 0.78446 0.86868 0.98370 0.01113 0.12693 0.20539 1.17439 0.81404 0.74549 0.67663 0.89000 0.95207 0.76209 0.12627 0.20216 0.10438 1.17454 0.81415 0.79204 0.24699 0.84497 0.79106 0.84909 0.09548 0.13629 0.05348 1.17441 0.81416 0.72678 0.78323 0.78080 0.86337 0.97469 0.08580 0.16129 0.29330 1.17441 0.81401 0.77328 0.25261 0.80613 0.80795 0.93077 0.09116 0.04374 -0.19846 1.17442 0.81394 0.73818 0.72618 0.88827 0.84453 0.82230 0.17384 0.11343 0.01153 1.17432 0.81415 0.75072 0.51349 0.85977 0.86086 0.91515 0.16370 0.08672 0.15956 1.17436 0.81406 0.75304 0.51427 0.84363 0.84849 0.93218 0.14229 0.03655 0.13354 1.17437 0.81409 0.75251 0.53647 0.82991 0.87946 0.90780 0.11317 0.15911 0.05744 1.17447 0.81403 0.74758 0.65295 0.80744 0.80297 0.93279 0.11726 0.06107 0.00398 1.17463 0.81401 0.79252 0.45914 0.80903 0.82510 0.90459 0.22559 0.20918 0.14332 0.50697 0.23017 0.51161 0.22713 0.50799 0.21983 0.50759 0.24143 0.48488 0.16227 0.50784 0.20687 0.50506 0.17919 0.51200 0.22052 0.50627 0.20872 0.51009 0.22710</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl Cl S O O N N C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.010844 -0.038944 0.314046 -0.271834 -0.256258 -0.356889 0.015745 -0.318990 -0.447512 0.201897 -0.657834 0.504413 -0.306615 -0.298450 -0.192412 -0.224325 -0.114532 -0.357116 0.262857 0.261258 0.272178 0.250987 0.352850 0.285283 0.315751 0.267474 0.285010 0.262805</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">6.37361162e-01 8.76761928e-01 6.60917943e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.6200 2.2285 1.6799</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2269</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-147.7926 -127.7504 -136.5388</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.3206 -5.1782 -3.3715</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.4320 9.6102 0.8218 -9.3206 -5.1782 -3.3715</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">77.1373 -16.8799 14.5379 -6.8677 50.1445 80.6253 47.4064 -19.6831 35.1698 24.3844</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10464.7018 -1624.7638 -1770.3130 -53.8726 316.2671 136.5058 -54.5400 690.6685 -122.3630 -1973.3041 -1957.7820 -568.1179 -142.8285 242.0863 2.5769</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">-2002.1446243</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.484E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.011E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.7559533,7.1449684,0.6109849,-6.9296479,-3.8498665,-2.5066269</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H10Cl2N2O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6373612 0.8767619 0.6609179</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="2.23788237"
                        y3="1.87612354"
                        z3="-2.78684103">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000002275 0.000018866 -0.000017672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000012831 -0.000016084 -0.000002969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000050758 0.000056232 0.000037999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000037729 0.000004296 0.000021611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000002529 -0.000007496 0.000046737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000029764 -0.000020023 0.000029084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000008827 0.000035585 0.000072121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000055853 0.000002107 -0.000008852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000026588 -0.000020346 -0.000017877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000001679 0.000030717 -0.000083118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000078786 -0.000027420 -0.000005494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000048943 -0.000016630 -0.000019660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000017425 -0.000006928 0.000064055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000014932 0.000009982 0.000000919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000027689 -0.000014369 -0.000034798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000018796 -0.000022051 -0.000005441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000043725 0.000044297 0.000021580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000018997 -0.000051201 -0.000128686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000008329 -0.000003311 0.000000955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000478 -0.000002070 -0.000002088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003150 0.000000378 0.000012493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004228 -0.000006303 0.000005065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000006403 0.000008566 0.000000094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004538 0.000002714 -0.000003640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000008272 -0.000001892 0.000011598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002561 -0.000000586 0.000000862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003373 0.000003879 0.000006607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002897 -0.000000908 -0.000001486</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.95001621"
                        y3="-2.5613963"
                        z3="-0.84021006"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-5.38537713"
                        y3="-0.39633249"
                        z3="1.09839228"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.01408342"
                        y3="1.95794125"
                        z3="-0.09895677"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.19359839"
                        y3="1.20119563"
                        z3="2.73599823"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.41163273"
                        y3="0.78463227"
                        z3="0.44904519"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-5.61928427"
                        y3="-1.50281161"
                        z3="-1.61918058"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.57856954"
                        y3="-0.09798372"
                        z3="0.6057865"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.41774253"
                        y3="2.243702"
                        z3="1.21521831"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.79280248"
                        y3="1.35016836"
                        z3="1.54214439"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.85406673"
                        y3="0.72945396"
                        z3="0.86321038"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.91040245"
                        y3="0.87882249"
                        z3="-0.19326391"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.57843841"
                        y3="0.7192227"
                        z3="-1.43511582"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.17934471"
                        y3="-0.04163684"
                        z3="0.84925129"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.50109706"
                        y3="-0.32046768"
                        z3="-1.64309252"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.10581979"
                        y3="-1.09082373"
                        z3="0.65748758"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.75499375"
                        y3="-1.21465202"
                        z3="-0.58334266"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.50157633"
                        y3="-1.03724289"
                        z3="-0.51972732"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.40568087"
                        y3="-0.77289196"
                        z3="1.46247065"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.68780021"
                        y3="-0.70757772"
                        z3="-0.30754799"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.08313422"
                        y3="3.29240533"
                        z3="1.14227673"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.15584967"
                        y3="2.16549111"
                        z3="2.03266969"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.01752395"
                        y3="0.9663869"
                        z3="-0.47841036"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.0796067"
                        y3="1.42619798"
                        z3="0.04162103"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.78300042"
                        y3="1.27460565"
                        z3="1.81847255"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.66730187"
                        y3="0.03738175"
                        z3="1.81248637"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.00730531"
                        y3="-0.42473473"
                        z3="-2.6058127"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.30920695"
                        y3="-1.79908022"
                        z3="1.46487157"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">295.10089999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H10Cl2N2O2S/c12-8-1-2-10(9(13)5-8)17-6-11(16)15-3-4-18-7-14/h1-2,5,15H,3-4,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,8,11,15,9,18,17,13,12,10,2,1,7,6,5,4,3/CRV:1.3,2.3,5.3,7.2,8.3,9.3,10.3,11.3,14.1,16.1/rA:28ClClSOO1NN1CCC3CC3C3C3C3C3C3C2HHHHHHHHHH/rB:;;;;;;s6;s4;s5s6s9;s3s8;s4;s1s12;s12;s13;s14;s2s15s16;s3s7;s8;s8;s9;s9;s6;s11;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210831</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H10Cl2N2O2S)]</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="2.23788"
                        y3="1.87612"
                        z3="-2.78684"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.95002"
                        y3="-2.5614"
                        z3="-0.84021"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-5.38538"
                        y3="-0.39633"
                        z3="1.09839"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.01408"
                        y3="1.95794"
                        z3="-0.09896"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.1936"
                        y3="1.2012"
                        z3="2.7360"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.41163"
                        y3="0.78463"
                        z3="0.44905"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-5.61928"
                        y3="-1.50281"
                        z3="-1.61918"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.57857"
                        y3="-0.09798"
                        z3="0.60579"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.41774"
                        y3="2.2437"
                        z3="1.21522"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.7928"
                        y3="1.35017"
                        z3="1.54214"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.85407"
                        y3="0.72945"
                        z3="0.86321"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.9104"
                        y3="0.87882"
                        z3="-0.19326"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.57844"
                        y3="0.71922"
                        z3="-1.43512"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.17935"
                        y3="-0.04164"
                        z3="0.84925"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.5011"
                        y3="-0.32047"
                        z3="-1.64309"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.10582"
                        y3="-1.09082"
                        z3="0.65749"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.75499"
                        y3="-1.21465"
                        z3="-0.58334"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.50158"
                        y3="-1.03724"
                        z3="-0.51973"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.40568"
                        y3="-0.77289"
                        z3="1.46247"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.6878"
                        y3="-0.70758"
                        z3="-0.30755"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.08313"
                        y3="3.29241"
                        z3="1.14228"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.15585"
                        y3="2.16549"
                        z3="2.03267"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.01752"
                        y3="0.96639"
                        z3="-0.47841"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.07961"
                        y3="1.4262"
                        z3="0.04162"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.7830"
                        y3="1.27461"
                        z3="1.81847"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.6673"
                        y3="0.03738"
                        z3="1.81249"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.0073"
                        y3="-0.42474"
                        z3="-2.60581"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.30921"
                        y3="-1.79908"
                        z3="1.46487"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <formula concise="C11H10Cl2N2O2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">295.10089999999985</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/C11H10Cl2N2O2S/c12-8-1-2-10(9(13)5-8)17-6-11(16)15-3-4-18-7-14/h1-2,5,15H,3-4,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,8,11,15,9,18,17,13,12,10,2,1,7,6,5,4,3/CRV:1.3,2.3,5.3,7.2,8.3,9.3,10.3,11.3,14.1,16.1/rA:28ClClSOO1NN1CCC3CC3C3C3C3C3C3C2HHHHHHHHHH/rB:;;;;;;s6;s4;s5s6s9;s3s8;s4;s1s12;s12;s13;s14;s2s15s16;s3s7;s8;s8;s9;s9;s6;s11;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1610.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=000210831-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">000210831</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000151 0.000045 0.077323 0.027163</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">-4.900362e-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">1522.1130598208</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">508</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">78</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">78</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="2.237882"
                                 y3="1.876124"
                                 z3="-2.786841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.950016"
                                 y3="-2.561396"
                                 z3="-0.84021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-5.385377"
                                 y3="-0.396332"
                                 z3="1.098392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.014083"
                                 y3="1.957941"
                                 z3="-0.098957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.193598"
                                 y3="1.201196"
                                 z3="2.735998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.411633"
                                 y3="0.784632"
                                 z3="0.449045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-5.619284"
                                 y3="-1.502812"
                                 z3="-1.619181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.57857"
                                 y3="-0.097984"
                                 z3="0.605787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.417743"
                                 y3="2.243702"
                                 z3="1.215218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.792802"
                                 y3="1.350168"
                                 z3="1.542144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.854067"
                                 y3="0.729454"
                                 z3="0.86321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.910402"
                                 y3="0.878822"
                                 z3="-0.193264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.578438"
                                 y3="0.719223"
                                 z3="-1.435116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.179345"
                                 y3="-0.041637"
                                 z3="0.849251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.501097"
                                 y3="-0.320468"
                                 z3="-1.643093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.10582"
                                 y3="-1.090824"
                                 z3="0.657488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.754994"
                                 y3="-1.214652"
                                 z3="-0.583343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.501576"
                                 y3="-1.037243"
                                 z3="-0.519727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.405681"
                                 y3="-0.772892"
                                 z3="1.462471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.6878"
                                 y3="-0.707578"
                                 z3="-0.307548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.083134"
                                 y3="3.292405"
                                 z3="1.142277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.15585"
                                 y3="2.165491"
                                 z3="2.03267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.017524"
                                 y3="0.966387"
                                 z3="-0.47841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.079607"
                                 y3="1.426198"
                                 z3="0.041621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.7830"
                                 y3="1.274606"
                                 z3="1.818473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.667302"
                                 y3="0.037382"
                                 z3="1.812486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.007305"
                                 y3="-0.424735"
                                 z3="-2.605813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.309207"
                                 y3="-1.79908"
                                 z3="1.464872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C11H10Cl2N2O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">295.10089999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H10Cl2N2O2S/c12-8-1-2-10(9(13)5-8)17-6-11(16)15-3-4-18-7-14/h1-2,5,15H,3-4,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,8,11,15,9,18,17,13,12,10,2,1,7,6,5,4,3/CRV:1.3,2.3,5.3,7.2,8.3,9.3,10.3,11.3,14.1,16.1/rA:28ClClSOO1NN1CCC3CC3C3C3C3C3C3C2HHHHHHHHHH/rB:;;;;;;s6;s4;s5s6s9;s3s8;s4;s1s12;s12;s13;s14;s2s15s16;s3s7;s8;s8;s9;s9;s6;s11;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 5.553074 0.000000 8.852862 10.736202 0.000000 2.954505 6.038661 6.923101 0.000000 6.536997 8.043031 4.775443 3.671987 0.000000 4.998127 7.302647 4.196066 2.749738 2.334785 0.000000 8.632247 10.650704 2.943504 7.634753 6.772440 5.216731 0.000000 6.213311 8.052261 2.865281 4.198886 2.853737 1.471503 4.021190 0.000000 4.411859 6.917749 6.376490 1.471168 2.448675 2.462219 7.649567 3.851336 0.000000 5.310535 7.345468 4.933449 2.515439 1.268116 1.377552 6.436490 2.482514 1.539709 0.000000 7.193717 9.552131 1.915102 5.112126 3.287548 2.477915 3.776409 1.542016 4.545901 3.196495 0.000000 2.797945 4.636043 7.518164 1.405980 4.280107 3.384871 8.025060 4.662993 2.464701 3.246709 5.862384 0.000000 1.811507 4.091547 8.431220 2.401447 5.644355 4.413050 8.495526 5.606054 3.743916 4.541743 6.830778 1.419134 0.000000 4.111253 4.108538 7.577130 2.501049 4.059704 3.706482 8.309441 4.764473 2.908599 3.354233 6.082502 1.416479 2.440597 0.000000 2.780088 2.786709 9.300049 3.709547 6.597883 5.452816 9.196731 6.486086 4.924630 5.601279 7.841067 2.463861 1.405529 2.834882 0.000000 4.628120 2.794054 8.530952 3.773929 5.297033 4.895729 9.026649 5.770675 4.319246 4.684049 7.196927 2.456076 2.816628 1.412771 2.458122 0.000000 4.087778 1.818730 9.329751 4.220494 6.429845 5.635335 9.435734 6.540261 5.131499 5.637237 7.985604 2.817324 2.418610 2.431246 1.409645 1.405853 0.000000 8.574772 10.567002 1.744299 7.183452 5.845428 4.580980 1.199754 3.270008 6.986628 5.667768 2.783526 7.662591 8.319239 7.865232 9.100760 8.687691 9.258488 0.000000 6.829101 7.912482 3.025382 4.646535 2.643490 2.107379 4.511830 1.104219 4.139166 2.667416 2.171170 4.908991 5.955154 4.683293 6.688740 5.579043 6.506491 3.685588 0.000000 6.089725 7.877601 3.057853 4.566447 3.890916 2.104216 3.308531 1.103502 4.546786 3.353609 2.189958 4.865510 5.571394 5.046857 6.343184 5.885933 6.468600 2.840957 1.793551 0.000000 4.699655 7.866625 6.596463 2.046490 2.922866 3.000637 7.945900 4.343642 1.103205 2.167820 4.706182 3.308770 4.414834 3.949152 5.700317 5.346433 6.064147 7.259276 4.777380 5.077394 0.000000 4.947950 6.707652 7.086851 2.146394 2.635231 3.317621 8.526131 4.594040 1.104150 2.168551 5.341265 2.679487 4.017585 2.705446 5.019104 4.036966 5.002443 7.816237 4.652282 5.338988 1.792611 0.000000 4.093183 6.941735 4.839571 2.292289 3.227779 1.023977 5.345512 2.178356 2.561230 2.068919 3.146754 2.943081 3.729252 3.605380 4.840498 4.745982 5.248321 4.911513 2.952811 2.370902 3.041124 3.530854 0.000000 6.936375 9.910228 2.478592 5.123299 3.954661 2.774110 3.702427 2.212358 4.719301 3.613923 1.100604 6.019551 6.856393 6.479297 7.959659 7.638393 8.291299 2.899250 3.107546 2.571390 4.692823 5.649853 3.139779 0.000000 7.604062 9.901973 2.424492 5.211093 2.748135 2.781868 4.785755 2.192091 4.353080 3.003889 1.102165 6.051327 7.166742 6.182349 8.220996 7.375567 8.293761 3.710166 2.493189 3.106201 4.413133 5.023126 3.608120 1.807805 0.000000 4.986015 4.956476 7.101994 2.787267 3.223676 3.449231 8.200175 4.416093 2.604990 2.801536 5.644963 2.188642 3.441220 1.093734 3.928344 2.162453 3.415559 7.614910 4.167523 4.900655 3.681568 2.199753 3.649595 6.171850 5.588967 0.000000 2.908192 2.927692 10.096753 4.573932 7.630727 6.337161 9.736884 7.334500 5.882669 6.587629 8.669916 3.452051 2.172748 3.927553 1.092679 3.450432 2.185867 9.754268 7.602535 7.084240 6.577570 6.029560 5.631161 8.708215 9.118713 5.021009 0.000000 5.721182 2.930321 8.814636 4.672083 5.558118 5.476660 9.450773 6.188511 4.976643 5.172061 7.620235 3.446336 3.909706 2.178115 3.447109 1.093097 2.176113 9.063604 5.806291 6.347987 6.036127 4.547215 5.490424 8.186735 7.737699 2.487826 4.352774 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H10Cl2N2O2S</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="2.54132"
                                 y3="-1.466508"
                                 z3="2.519249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.072661"
                                 y3="2.356707"
                                 z3="-0.613156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-5.542721"
                                 y3="0.780547"
                                 z3="-0.304261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.834122"
                                 y3="-1.87746"
                                 z3="0.143182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.821353"
                                 y3="-1.405109"
                                 z3="-2.348568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.585759"
                                 y3="-0.608852"
                                 z3="-0.166439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-5.205721"
                                 y3="2.325947"
                                 z3="2.178154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.713084"
                                 y3="0.331539"
                                 z3="-0.267058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.0116"
                                 y3="-2.320229"
                                 z3="-0.976213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.212933"
                                 y3="-1.392862"
                                 z3="-1.236008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.056164"
                                 y3="-0.416842"
                                 z3="-0.149268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.788071"
                                 y3="-0.876111"
                                 z3="-0.109923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.683933"
                                 y3="-0.575059"
                                 z3="0.948727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.905723"
                                 y3="-0.161377"
                                 z3="-1.327184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.68288"
                                 y3="0.403621"
                                 z3="0.808008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.905885"
                                 y3="0.823711"
                                 z3="-1.485934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.781161"
                                 y3="1.0910"
                                 z3="-0.418756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.320373"
                                 y3="1.681169"
                                 z3="1.172905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.667911"
                                 y3="0.842775"
                                 z3="-1.244758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.617284"
                                 y3="1.087261"
                                 z3="0.53133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.381669"
                                 y3="-3.31175"
                                 z3="-0.66477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.563799"
                                 y3="-2.436773"
                                 z3="-1.91135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.035423"
                                 y3="-0.671193"
                                 z3="0.694824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.160699"
                                 y3="-0.950796"
                                 z3="0.807442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.193827"
                                 y3="-1.112751"
                                 z3="-0.992789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.219219"
                                 y3="-0.351368"
                                 z3="-2.157166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.364899"
                                 y3="0.618847"
                                 z3="1.634129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.991953"
                                 y3="1.373128"
                                 z3="-2.426994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C11H10Cl2N2O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">295.10089999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H10Cl2N2O2S/c12-8-1-2-10(9(13)5-8)17-6-11(16)15-3-4-18-7-14/h1-2,5,15H,3-4,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,8,11,15,9,18,17,13,12,10,2,1,7,6,5,4,3/CRV:1.3,2.3,5.3,7.2,8.3,9.3,10.3,11.3,14.1,16.1/rA:28ClClSOO1NN1CCC3CC3C3C3C3C3C3C2HHHHHHHHHH/rB:;;;;;;s6;s4;s5s6s9;s3s8;s4;s1s12;s12;s13;s14;s2s15s16;s3s7;s8;s8;s9;s9;s6;s11;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4299955 0.1137322 0.1108428</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= 48610 LenC2= 8040 LenP2D= 24973.</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= 224 RedAO= T EigKep= 5.84D-04 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 205 205 205 205 205 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.80397581350</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.23162526589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.572350547607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.94312155460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.711496288707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.98594046031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042818905705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.11804373659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.132103276283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.13803499698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019991260387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.14364943779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005614440814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.14445168687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000802249077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.14451788037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066193503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.14452760560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009725234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.14463202678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000104421173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.14463220656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000179785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.14463232832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000121761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.14463252536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000197039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.14463258342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.14463258804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.14463258830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.14463258830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.14463258827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000031</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">-2002.14463259</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">1.995260670260e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.770786584784e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.251268222115e+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=323399986.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      172186 IEndB=      172186 NGot=   939524096 MDV=   621819311</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   621819311 LenY=   621768694</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=  25200 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523588 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=323236419.</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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 1.31D-14 1.15D-09 XBig12= 3.42D+02 8.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 1.31D-14 1.15D-09 XBig12= 1.54D+02 3.15D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 1.31D-14 1.15D-09 XBig12= 1.35D+00 1.41D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 1.31D-14 1.15D-09 XBig12= 1.74D-03 4.28D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 4 Test12= 1.31D-14 1.15D-09 XBig12= 2.41D-07 5.45D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 1.31D-14 1.15D-09 XBig12= 2.97D-11 5.61D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.31D-14 1.15D-09 XBig12= 3.81D-15 7.12D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 427 with 87 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 171.40 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">189.789 22.829 155.019 4.383 2.737 169.399</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">275.208 62.188 285.509 29.130 10.921 372.786</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">PT1741.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-20T15:05:12.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-100.72352 -100.71916 -88.15139 -18.83502 -18.76617 -14.06082 -14.03397 -10.03268 -10.00731 -9.99438 -9.99345 -9.98862 -9.97320 -9.97302 -9.96831 -9.94966 -9.94756 -9.94598 -9.20234 -9.19813 -7.75163 -7.02851 -7.02408 -7.01435 -7.01361 -7.01002 -7.00974 -5.77564 -5.76961 -5.76021 -1.01326 -0.97737 -0.87888 -0.85173 -0.84244 -0.80758 -0.77775 -0.77217 -0.72778 -0.70742 -0.69639 -0.66665 -0.61406 -0.59233 -0.56692 -0.55874 -0.52753 -0.50228 -0.48217 -0.47830 -0.45725 -0.44671 -0.43691 -0.43488 -0.42757 -0.41409 -0.40749 -0.39693 -0.38334 -0.37361 -0.37047 -0.36748 -0.35678 -0.34993 -0.34278 -0.33779 -0.32383 -0.31868 -0.31812 -0.30542 -0.28762 -0.28745 -0.28221 -0.25596 -0.25179 -0.24210 -0.23860 -0.22022</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="146">-0.07776 -0.07328 -0.06323 -0.05476 -0.05095 -0.02825 -0.01585 -0.01446 0.00657 0.02317 0.04419 0.06661 0.07198 0.08073 0.09239 0.09683 0.10919 0.11620 0.12490 0.12972 0.13857 0.15478 0.15937 0.16378 0.17492 0.17894 0.19593 0.19832 0.21302 0.22783 0.23125 0.25017 0.25279 0.25813 0.26849 0.27899 0.27962 0.29301 0.30335 0.31024 0.31509 0.31626 0.32797 0.32965 0.33254 0.33826 0.34669 0.36573 0.37461 0.37511 0.38076 0.38342 0.39148 0.40194 0.41016 0.42714 0.43471 0.44656 0.46094 0.47181 0.47930 0.48988 0.49842 0.51974 0.52712 0.53562 0.53955 0.57387 0.58121 0.58413 0.59026 0.60487 0.61398 0.63474 0.64920 0.65560 0.66394 0.67991 0.68984 0.69542 0.70656 0.72550 0.74253 0.75869 0.78371 0.80289 0.82263 0.84581 0.84985 0.85902 0.86138 0.88223 0.89722 0.92234 0.92701 0.95215 0.95809 0.97011 1.00916 1.01841 1.03696 1.05937 1.06868 1.10505 1.13908 1.16469 1.17170 1.20878 1.24765 1.26719 1.29723 1.31782 1.40989 1.42414 1.67267 1.77713 5.07739 5.09416 5.15661 5.85384 5.86428 5.88448 5.89174 5.89575 5.90055 7.34756 8.75437 8.84452 22.21328 22.38318 22.42400 22.47051 22.47772 22.53846 22.54585 22.57382 22.60619 22.65289 22.74251 31.44626 31.46158 41.52841 41.53170 191.58910 217.64821 217.75580</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl Cl S O O N N C C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.010797 -0.038924 0.314033 -0.271748 -0.256234 -0.356927 0.015737 -0.318998 -0.447394 0.201868 -0.657831 0.503955 -0.306610 -0.298249 -0.192289 -0.224368 -0.114560 -0.357080 0.262871 0.261272 0.272125 0.250993 0.352863 0.285272 0.315732 0.267484 0.284958 0.262845</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl Cl S O O N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.010797 -0.038924 0.314033 -0.271748 -0.256234 -0.004064 0.015737 0.205145 0.075724 0.201868 -0.056827 0.503955 -0.306610 -0.030765 0.092669 0.038477 -0.114560 -0.357080</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.55360956e-01 -1.02220188e+00 -5.99775427e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.89788583e+02 2.28291375e+01 1.55019040e+02 4.38324291e+00 2.73679358e+00 1.69398834e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-3.1930 0.0020 0.0021 0.0029 1.9472 10.2106 15.3487 18.9597 20.0493</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">15.3176 18.8918 19.9853 45.2247 54.2916 67.4071 78.7166 92.3143 153.1829 163.2993 166.5886 185.7448 189.3098 249.8054 272.6721 289.7001 339.3179 366.5004 380.6096 387.1211 392.9895 427.7748 441.7482 454.6991 548.5632 558.8071 574.4119 618.0684 622.9144 635.8336 650.8468 680.1360 698.9676 704.0973 762.1902 795.5832 803.9433 860.2540 864.1174 932.9784 981.0478 1000.2058 1028.6311 1030.6778 1044.7768 1086.4506 1091.1342 1154.0154 1188.6765 1204.1166 1234.5536 1248.2609 1256.2047 1257.2115 1310.7046 1327.7934 1361.7103 1366.5762 1386.6570 1436.4893 1453.8535 1458.3490 1460.3372 1497.2890 1572.4594 1594.0231 1621.5153 2100.5620 3023.8134 3027.9243 3049.0544 3089.6675 3096.6902 3135.9778 3159.2628 3180.5400 3183.4438 3523.4947</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">12.3952 12.5686 8.9857 7.4011 6.6024 6.5864 6.4761 7.3590 3.0549 6.9251 8.9065 7.2713 8.9117 4.8575 3.6621 4.7018 8.2794 6.8600 11.4887 9.8413 5.9287 5.7871 3.4351 8.0764 4.1894 4.2149 4.2359 6.6993 10.1723 2.8285 1.4759 6.1150 4.0018 4.0921 1.3397 6.7741 1.4161 3.0764 1.3946 1.3376 6.9634 2.1310 3.6266 3.7858 1.8336 2.7521 3.6242 1.3078 1.2996 1.7712 1.6186 1.8870 1.2993 1.3213 1.1221 1.2933 4.5800 1.2722 5.2832 1.0803 1.2718 1.0834 2.0544 1.9233 7.5597 7.7194 7.7589 12.7279 1.0596 1.0584 1.0569 1.1058 1.1060 1.1099 1.0886 1.0960 1.0942 1.0783</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0017 0.0026 0.0021 0.0089 0.0115 0.0176 0.0236 0.0369 0.0422 0.1088 0.1456 0.1478 0.1882 0.1786 0.1604 0.2325 0.5616 0.5429 0.9806 0.8690 0.5395 0.6239 0.3949 0.9838 0.7428 0.7755 0.8235 1.5078 2.3256 0.6737 0.3684 1.6666 1.1519 1.1953 0.4586 2.5262 0.5392 1.3414 0.6136 0.6860 3.9487 1.2560 2.2609 2.3695 1.1792 1.9139 2.5423 1.0261 1.0819 1.5130 1.4535 1.7323 1.2080 1.2305 1.1357 1.3434 5.0036 1.3998 5.9853 1.3135 1.5838 1.3576 2.5813 2.5404 11.0132 11.5565 12.0197 33.0886 5.7085 5.7171 5.7889 6.2196 6.2487 6.4312 6.4018 6.5324 6.5335 7.8876</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">0.5297 0.5400 0.4118 4.1564 10.9025 2.2946 0.5287 1.1790 2.4698 0.4139 0.3610 9.1191 2.4673 2.1934 17.8268 4.1444 9.0239 2.3708 1.3945 9.7631 9.8474 2.2218 6.2856 0.9575 6.2127 6.1421 0.1625 31.5126 5.3730 34.8399 103.8533 34.4403 2.7811 31.0968 13.8348 28.5106 52.6916 3.9473 20.5466 0.4152 41.6930 7.2167 3.2829 97.4095 1.6896 45.3998 8.4700 2.0830 1.8627 68.8866 103.3526 38.7848 32.4076 29.6354 13.4034 5.2200 17.8756 7.3208 2.8351 7.2196 132.8967 34.9037 172.1048 172.4235 22.3098 5.5971 184.9315 26.0002 7.0631 18.3352 8.7891 2.4935 6.1201 3.0189 3.7953 0.2173 1.4396 44.6680</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">17 17 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6552">0.08 0.03 0.01 0.24 -0.16 -0.10 -0.11 -0.04 -0.09 -0.03 0.14 0.07 -0.01 0.14 0.05 -0.06 0.11 0.07 -0.42 -0.27 0.09 -0.09 0.08 0.07 -0.03 0.13 0.07 -0.03 0.13 0.06 -0.07 0.02 -0.07 0.02 0.08 0.04 0.08 0.02 0.01 0.02 0.08 0.04 0.14 -0.05 -0.04 0.08 0.00 -0.01 0.15 -0.06 -0.04 -0.29 -0.17 0.02 -0.05 0.16 0.11 -0.17 0.02 0.13 -0.04 0.14 0.08 -0.03 0.12 0.08 -0.07 0.11 0.07 -0.11 -0.05 -0.12 0.02 0.07 -0.13 -0.03 0.12 0.06 0.19 -0.10 -0.06 0.08 0.00 -0.01 0.32 -0.26 -0.09 -0.08 0.07 0.00 -0.03 -0.02 -0.10 0.00 0.01 0.09 -0.04 -0.04 0.10 -0.03 0.00 0.09 -0.11 0.25 -0.26 -0.03 0.00 0.06 -0.01 0.01 0.09 -0.03 -0.01 0.10 -0.03 0.00 0.06 -0.01 0.01 0.07 0.11 -0.09 -0.01 -0.14 0.12 0.12 0.09 -0.07 -0.03 -0.16 0.14 0.10 -0.05 0.05 0.03 -0.08 0.14 -0.19 -0.02 -0.02 0.05 -0.04 0.02 0.04 0.01 0.00 0.09 -0.02 0.03 0.09 -0.03 0.03 0.09 -0.07 0.07 0.09 0.00 -0.05 0.10 -0.23 0.19 0.18 0.19 -0.15 -0.09 -0.27 0.22 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                        x3="-5.619284"
                        y3="-1.502812"
                        z3="-1.619181"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.57857"
                        y3="-0.097984"
                        z3="0.605787"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.417743"
                        y3="2.243702"
                        z3="1.215218"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.792802"
                        y3="1.350168"
                        z3="1.542144"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.854067"
                        y3="0.729454"
                        z3="0.86321"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.910402"
                        y3="0.878822"
                        z3="-0.193264"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.578438"
                        y3="0.719223"
                        z3="-1.435116"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.179345"
                        y3="-0.041637"
                        z3="0.849251"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.501097"
                        y3="-0.320468"
                        z3="-1.643093"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.10582"
                        y3="-1.090824"
                        z3="0.657488"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.754994"
                        y3="-1.214652"
                        z3="-0.583343"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.501576"
                        y3="-1.037243"
                        z3="-0.519727"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.405681"
                        y3="-0.772892"
                        z3="1.462471"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.6878"
                        y3="-0.707578"
                        z3="-0.307548"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.083134"
                        y3="3.292405"
                        z3="1.142277"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.15585"
                        y3="2.165491"
                        z3="2.03267"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.017524"
                        y3="0.966387"
                        z3="-0.47841"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.079607"
                        y3="1.426198"
                        z3="0.041621"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.7830"
                        y3="1.274606"
                        z3="1.818473"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.667302"
                        y3="0.037382"
                        z3="1.812486"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.007305"
                        y3="-0.424735"
                        z3="-2.605813"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.309207"
                        y3="-1.79908"
                        z3="1.464872"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">295.10089999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H10Cl2N2O2S/c12-8-1-2-10(9(13)5-8)17-6-11(16)15-3-4-18-7-14/h1-2,5,15H,3-4,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,8,11,15,9,18,17,13,12,10,2,1,7,6,5,4,3/CRV:1.3,2.3,5.3,7.2,8.3,9.3,10.3,11.3,14.1,16.1/rA:28ClClSOO1NN1CCC3CC3C3C3C3C3C3C2HHHHHHHHHH/rB:;;;;;;s6;s4;s5s6s9;s3s8;s4;s1s12;s12;s13;s14;s2s15s16;s3s7;s8;s8;s9;s9;s6;s11;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
