<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000246177</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="4.09637"
                        y3="-1.51781"
                        z3="-0.16877"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.40302"
                        y3="-0.93893"
                        z3="-0.50949"/>
                  <atom elementType="S"
                        id="a3"
                        x3="0.47862"
                        y3="0.81379"
                        z3="-0.07328"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.10715"
                        y3="-1.69455"
                        z3="0.43584"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.60331"
                        y3="-0.57246"
                        z3="-0.43649"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.92477"
                        y3="-0.20734"
                        z3="0.20141"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.05141"
                        y3="0.33029"
                        z3="-0.89755"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.6392"
                        y3="-0.85044"
                        z3="-0.21002"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.70455"
                        y3="-0.72611"
                        z3="-1.52844"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.19509"
                        y3="-1.51907"
                        z3="-0.01476"/>
                  <atom elementType="H"
                        id="a11"
                        x3="3.35365"
                        y3="0.73443"
                        z3="-0.19677"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.86114"
                        y3="-0.12852"
                        z3="1.30618"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.90641"
                        y3="0.11874"
                        z3="-1.98083"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.7265"
                        y3="1.22129"
                        z3="-0.87272"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
               </bondArray>
               <formula concise="C4H6Cl2OS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">167.01319999999998</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/C4H6Cl2OS/c5-1-2-8-3-4(6)7/h1-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,7,8,1,2,4,3/CRV:4.3,7.1/rA:14ClClSO1CCCC3HHHHHH/rB:;;;s3;s1s5;s3;s2s4s7;s5;s5;s6;s6;s7;s7;/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-23912.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=000246177.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">000246177</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">35 35 32 16 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">34.9688527 34.9688527 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">3 3 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">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="13">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="13">1 2 3 3 4 5 5 5 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="13">6 8 5 7 8 6 9 10 11 12 8 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="13">1.7964 1.7912 1.8217 1.8039 1.1886 1.5121 1.1073 1.1138 1.1088 1.1094 1.4874 1.1132 1.1181</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="13">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="22">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">5 3 3 3 6 6 9 1 1 1 5 5 11 3 3 3 8 8 13 2 2 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="22">7 6 9 10 9 10 10 5 11 12 11 12 12 8 13 14 13 14 14 4 7 7</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="22">103.2137 105.7648 111.0172 110.18 111.6907 111.4558 106.7952 107.8718 107.058 107.1234 113.0567 112.7761 108.6295 109.678 112.6496 106.7597 110.5138 112.5637 104.5766 119.7716 110.5527 129.6456</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">7 7 7 5 5 5 3 3 3 9 9 9 10 10 10 3 3 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="21">5 5 5 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="21">6 9 10 8 13 14 1 11 12 1 11 12 1 11 12 2 4 2 4 2 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="21">178.53 57.206 -60.8931 67.8976 -55.6407 -169.8748 -178.2094 -60.0311 63.6974 -57.3219 60.8565 -175.4151 62.0485 -179.7731 -56.0447 156.1839 -25.8555 -79.0327 98.9278 37.4838 -144.5556</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">66</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</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">14</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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= 2628 NPrTT= 12118 LenC2= 2339 LenP2D= 7545.</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= 116 RedAO= T EigKep= 6.86D-03 NBF= 116</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 11 out of a maximum of 66</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="36">0.00157 0.00202 0.00577 0.01099 0.04161 0.04408 0.05238 0.05599 0.05942 0.05988 0.07409 0.10295 0.11821 0.13399 0.13906 0.15208 0.15979 0.16379 0.22172 0.22685 0.23451 0.23652 0.25053 0.25399 0.26317 0.27583 0.30313 0.31776 0.32164 0.32244 0.32543 0.32678 0.32810 0.32921 0.34966 1.10563</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.20887211D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00243140 0.00000326 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000222 0.00000088 0.00000088</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="56">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="56">3.57356 3.63323 3.61006 3.54071 2.30612 2.88015 2.08430 2.07961 2.07775 2.07881 2.86625 2.08877 2.08412 1.72809 1.88161 1.88376 1.88867 1.93457 1.95089 1.92206 1.89448 1.84685 1.84220 1.96766 1.96910 1.93443 2.00904 1.93174 1.86210 1.88598 1.90005 1.87003 2.09894 1.89547 2.28828 2.86001 0.76937 -1.31030 1.15087 -0.99371 -3.02249 3.13560 -1.10742 1.10033 -1.08940 0.95076 -3.12467 1.06205 3.10221 -0.97322 3.03352 -0.14252 -1.08083 2.02631 0.94453 -2.23151</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="56">0.00000 -0.00014 0.00004 0.00001 -0.00012 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00000 -0.00010 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00003 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00004 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="56">0.00003 -0.00025 0.00009 0.00005 0.00000 0.00024 -0.00015 0.00001 0.00000 -0.00004 -0.00009 -0.00007 0.00005 -0.00042 -0.00012 0.00002 -0.00031 0.00007 -0.00028 0.00060 -0.00009 -0.00016 0.00003 0.00031 -0.00024 0.00013 -0.00006 0.00000 -0.00018 0.00011 -0.00012 0.00028 -0.00002 0.00005 -0.00004 0.00268 0.00265 0.00210 -0.00214 -0.00223 -0.00247 0.00079 0.00072 0.00096 0.00079 0.00071 0.00095 0.00141 0.00134 0.00158 0.00186 0.00173 0.00190 0.00177 0.00222 0.00209</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="56">0.00005 -0.00036 0.00022 0.00011 -0.00004 -0.00022 0.00004 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00006 0.00004 -0.00006 -0.00002 0.00004 -0.00014 0.00015 -0.00013 -0.00002 0.00000 -0.00014 0.00011 0.00016 -0.00003 -0.00012 0.00005 0.00006 0.00014 -0.00010 -0.00006 0.00000 0.00006 0.00007 0.00004 -0.00009 0.00008 0.00013 0.00027 0.00075 0.00057 0.00077 0.00072 0.00054 0.00074 0.00084 0.00066 0.00086 0.00075 0.00112 0.00061 0.00098 0.00060 0.00097</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="56">0.00007 -0.00061 0.00031 0.00016 -0.00004 0.00002 -0.00011 -0.00002 -0.00002 -0.00002 -0.00010 -0.00008 0.00004 -0.00048 -0.00008 -0.00004 -0.00034 0.00011 -0.00042 0.00075 -0.00022 -0.00018 0.00003 0.00017 -0.00013 0.00029 -0.00010 -0.00012 -0.00013 0.00016 0.00002 0.00018 -0.00007 0.00006 0.00002 0.00275 0.00269 0.00201 -0.00206 -0.00211 -0.00219 0.00155 0.00129 0.00173 0.00151 0.00126 0.00169 0.00225 0.00200 0.00243 0.00261 0.00285 0.00251 0.00275 0.00282 0.00307</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="56">3.57363 3.63262 3.61037 3.54087 2.30607 2.88017 2.08420 2.07959 2.07773 2.07879 2.86615 2.08869 2.08416 1.72761 1.88153 1.88372 1.88834 1.93468 1.95047 1.92280 1.89426 1.84668 1.84223 1.96783 1.96897 1.93472 2.00895 1.93162 1.86197 1.88614 1.90007 1.87022 2.09887 1.89552 2.28830 2.86276 0.77207 -1.30829 1.14881 -0.99582 -3.02468 3.13715 -1.10613 1.10206 -1.08789 0.95201 -3.12298 1.06430 3.10421 -0.97079 3.03613 -0.13967 -1.07832 2.02906 0.94735 -2.22844</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">0.000138 0.000033 0.007698 0.002431</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.517447e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="13">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="13">1 2 3 3 4 5 5 5 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="13">6 8 5 7 8 6 9 10 11 12 8 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="13">1.891 1.9226 1.9104 1.8737 1.2203 1.5241 1.103 1.1005 1.0995 1.1001 1.5168 1.1053 1.1029</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="13">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-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="22">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">5 3 3 3 6 6 9 1 1 1 5 5 11 3 3 3 8 8 13 2 2 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="22">7 6 9 10 9 10 10 5 11 12 11 12 12 8 13 14 13 14 14 4 7 7</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="22">99.0124 107.8083 107.9315 108.213 110.8427 111.7775 110.1257 108.5455 105.8169 105.5504 112.7384 112.821 110.8349 115.1098 110.6803 106.6903 108.0585 108.8651 107.1451 120.2606 108.6023 131.109</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="20">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">7 7 7 5 5 5 3 3 3 9 9 9 10 10 10 3 3 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="20">5 5 5 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="20">6 9 10 8 13 14 1 11 12 1 11 12 1 11 12 2 4 2 4 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="20">163.8663 44.0819 -75.0746 65.9401 -56.9356 -173.1757 179.6569 -63.4506 63.0445 -62.4183 54.4743 -179.0306 60.8509 177.7435 -55.7614 173.8079 -8.1658 -61.9273 116.099 54.1177</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.09637"
                                 y3="-1.517807"
                                 z3="-0.168769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.403019"
                                 y3="-0.938932"
                                 z3="-0.509492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="0.478618"
                                 y3="0.813786"
                                 z3="-0.073281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.107145"
                                 y3="-1.694553"
                                 z3="0.435836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.603305"
                                 y3="-0.572459"
                                 z3="-0.436489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.924765"
                                 y3="-0.207336"
                                 z3="0.201405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.051412"
                                 y3="0.330285"
                                 z3="-0.897552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.6392"
                                 y3="-0.850442"
                                 z3="-0.210023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.704548"
                                 y3="-0.726113"
                                 z3="-1.528437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.195088"
                                 y3="-1.519073"
                                 z3="-0.014759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.353654"
                                 y3="0.734432"
                                 z3="-0.196765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.861143"
                                 y3="-0.128524"
                                 z3="1.306181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.906411"
                                 y3="0.118744"
                                 z3="-1.980834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.726503"
                                 y3="1.221292"
                                 z3="-0.872721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                        </bondArray>
                        <formula concise="C4H6Cl2OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">167.01319999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H6Cl2OS/c5-1-2-8-3-4(6)7/h1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,7,8,1,2,4,3/CRV:4.3,7.1/rA:14ClClSO1CCCC3HHHHHH/rB:;;;s3;s1s5;s3;s2s4s7;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 7.529411 0.000000 4.305064 4.281286 0.000000 5.241503 2.595312 3.010915 0.000000 2.679688 5.020250 1.821679 3.060488 0.000000 1.796391 6.409482 2.664916 4.303844 1.512111 0.000000 5.517810 2.700288 1.803937 2.425077 2.841663 4.160135 0.000000 5.774413 1.791248 2.696944 1.188587 3.262269 4.627379 1.487383 0.000000 2.862916 5.212560 2.447789 3.563967 1.107344 2.179544 3.018163 3.596432 0.000000 2.905367 4.660892 2.441103 2.352468 1.113811 2.181551 3.040758 2.918627 1.783131 0.000000 2.371706 6.967824 2.878781 5.118484 2.197533 1.108789 4.478732 5.238377 2.574120 3.125831 0.000000 2.373051 6.572150 2.909861 4.353993 2.194569 1.109409 4.513871 4.803450 3.119276 2.540521 1.801696 0.000000 5.566839 3.084895 2.457671 3.027975 3.026787 4.421132 1.113227 2.147574 2.781286 3.311222 4.659413 5.006004 0.000000 6.473335 2.758479 2.380698 3.255469 3.807291 4.982873 1.118149 2.176895 3.999308 4.096510 5.148004 5.255104 1.765241 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.1913281 0.4081659 0.3742629</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="39">-9.97227 -9.96641 -9.94265 -9.20101 -9.17824 -7.70465 -7.02507 -7.01460 -7.01243 -7.00390 -6.99011 -6.98978 -5.72850 -5.72256 -5.71264 -1.05554 -0.81540 -0.80882 -0.77392 -0.70573 -0.61943 -0.56313 -0.51933 -0.47777 -0.46711 -0.44869 -0.43537 -0.41423 -0.40012 -0.38475 -0.35624 -0.35402 -0.30865 -0.30011 -0.28992 -0.27352 -0.26286 -0.26021 -0.21487</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="72">-0.09835 -0.03024 -0.00955 0.01529 0.05231 0.06752 0.09257 0.11613 0.12545 0.13503 0.14310 0.17908 0.19322 0.20327 0.22709 0.25257 0.26587 0.27119 0.28404 0.30971 0.31807 0.34813 0.36624 0.39580 0.42511 0.48654 0.51653 0.55977 0.57466 0.60091 0.62068 0.64284 0.66171 0.67064 0.70167 0.70865 0.71764 0.74589 0.78821 0.81102 0.85310 0.85917 0.89826 0.97813 1.00046 1.04008 1.05757 1.06877 1.12391 1.17496 1.26270 1.55989 5.12435 5.13520 5.24531 5.85709 5.87678 5.88406 5.89309 5.89730 5.91183 7.36240 8.68044 8.73195 22.33314 22.46847 22.55503 22.59902 41.45583 191.61193 217.55905 217.62420</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="116">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="116">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="116">-100.72012 -100.69793 -88.10083 -18.82139 -10.06289 -9.97227 -9.96641 -9.94265 -9.20101 -9.17824 -7.70465 -7.02507 -7.01460 -7.01243 -7.00390 -6.99011 -6.98978 -5.72850 -5.72256 -5.71264 -1.05554 -0.81540 -0.80882 -0.77392 -0.70573 -0.61943 -0.56313 -0.51933 -0.47777 -0.46711 -0.44869 -0.43537 -0.41423 -0.40012 -0.38475 -0.35624 -0.35402 -0.30865 -0.30011 -0.28992 -0.27352 -0.26286 -0.26021 -0.21487 -0.09835 -0.03024 -0.00955 0.01529 0.05231 0.06752 0.09257 0.11613 0.12545 0.13503 0.14310 0.17908 0.19322 0.20327 0.22709 0.25257 0.26587 0.27119 0.28404 0.30971 0.31807 0.34813 0.36624 0.39580 0.42511 0.48654 0.51653 0.55977 0.57466 0.60091 0.62068 0.64284 0.66171 0.67064 0.70167 0.70865 0.71764 0.74589 0.78821 0.81102 0.85310 0.85917 0.89826 0.97813 1.00046 1.04008 1.05757 1.06877 1.12391 1.17496 1.26270 1.55989 5.12435 5.13520 5.24531 5.85709 5.87678 5.88406 5.89309 5.89730 5.91183 7.36240 8.68044 8.73195 22.33314 22.46847 22.55503 22.59902 41.45583 191.61193 217.55905 217.62420</array>
                     <matrix cols="116"
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                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  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="116">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="116">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="116">0.74382 1.22406 0.97377 1.01210 1.08272 0.92227 1.79446 1.79175 1.80223 0.22811 0.22820 0.22759 0.81661 0.78393 0.91442 0.79507 0.71927 0.95095 0.74385 1.22399 0.97464 1.01069 1.09040 0.91525 1.78560 1.80243 1.80005 0.22833 0.22729 0.22763 0.70728 0.91973 0.88734 0.58025 0.96207 0.93630 0.74102 1.22739 0.97698 1.00898 1.07360 0.84459 1.79035 1.79944 1.80743 0.21207 0.21085 0.20945 0.59891 0.71231 0.81680 0.33397 0.61012 0.78341 1.13251 0.85912 0.98512 0.82568 1.24377 1.12167 1.02976 0.33776 0.25426 0.27849 1.17427 0.81423 0.71982 0.75148 0.84542 0.88747 0.94525 0.05452 0.18147 0.23342 1.17434 0.81418 0.72700 0.77972 0.82292 0.84967 0.96311 0.08176 0.14331 0.22982 1.17421 0.81422 0.71843 0.78159 0.87779 0.90064 0.93010 0.16133 0.16127 0.21180 1.17469 0.81385 0.80937 0.39056 0.83320 0.86542 0.77254 0.05676 0.10273 0.14806 0.50634 0.22313 0.49979 0.18735 0.50595 0.22086 0.50516 0.21630 0.49477 0.20222 0.49325 0.19282</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.3670 2.0840 -1.6916</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7091</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.0811 -74.0342 -66.1992</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.3765 2.5802 1.2096</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.3096 -1.2627 6.5723 0.3765 2.5802 1.2096</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-89.1864 117.4032 45.2184 -26.2986 67.2245 21.9110 -22.2075 36.1308 13.4589 0.1954</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3073.3794 -528.5591 -157.4446 145.2046 -50.9985 70.8768 -7.2517 -50.7989 -12.5527 -584.2358 -501.4025 -116.7417 -5.7354 -15.7794 25.8389</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="4.170383"
                                 y3="-1.633736"
                                 z3="-0.333663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.385445"
                                 y3="-1.126827"
                                 z3="-1.234054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="0.464496"
                                 y3="0.894393"
                                 z3="0.178362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.400493"
                                 y3="-1.693004"
                                 z3="0.579741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.597897"
                                 y3="-0.580821"
                                 z3="-0.255947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.030403"
                                 y3="-0.182423"
                                 z3="0.078884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.06622"
                                 y3="0.377835"
                                 z3="-0.770689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.745328"
                                 y3="-0.87931"
                                 z3="-0.261822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.489551"
                                 y3="-0.786381"
                                 z3="-1.334159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.268664"
                                 y3="-1.451851"
                                 z3="0.330548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.389262"
                                 y3="0.662115"
                                 z3="-0.526818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.179146"
                                 y3="0.013917"
                                 z3="1.151009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.831093"
                                 y3="0.231095"
                                 z3="-1.840708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.777421"
                                 y3="1.218298"
                                 z3="-0.706383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                        </bondArray>
                        <formula concise="C4H6Cl2OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">167.01319999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H6Cl2OS/c5-1-2-8-3-4(6)7/h1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,7,8,1,2,4,3/CRV:4.3,7.1/rA:14ClClSO1CCCC3HHHHHH/rB:;;;s3;s1s5;s3;s2s4s7;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 7.626153 0.000000 4.515220 4.571902 0.000000 5.645572 2.747807 3.214640 0.000000 2.780711 5.107692 1.910360 3.305401 0.000000 1.891048 6.616556 2.784476 4.708031 1.524108 0.000000 5.626671 2.803126 1.873665 2.494750 2.877760 4.221136 0.000000 5.964056 1.922624 2.867596 1.220344 3.356529 4.838320 1.516755 0.000000 2.984270 4.887894 2.482631 3.582923 1.102967 2.176162 2.864413 3.409250 0.000000 2.982320 4.920808 2.484895 2.691589 1.100484 2.185980 3.164199 3.124557 1.806347 0.000000 2.432775 7.042525 3.017530 5.450946 2.197100 1.099500 4.471198 5.367516 2.521675 3.114621 0.000000 2.429313 7.076982 3.015063 4.920673 2.198542 1.100057 4.674238 5.200422 3.109867 2.543929 1.810915 0.000000 5.546489 2.955790 2.489007 3.144034 3.011754 4.332087 1.105331 2.135815 2.584034 3.457692 4.441112 5.007949 0.000000 6.606769 2.892021 2.431847 3.204976 3.851298 5.068909 1.102869 2.144440 3.884063 4.181334 5.199635 5.428444 1.776739 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.4451769 0.3855372 0.3536060</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= 108 108 108 108 108 MxSgAt= 14 MxSgA2= 14.</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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= 2628 NPrTT= 12118 LenC2= 2320 LenP2D= 7392.</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= 116 RedAO= T EigKep= 7.63D-03 NBF= 116</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116</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= 109 109 109 109 109 MxSgAt= 14 MxSgA2= 14.</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">-1548.69463053735</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.46765649491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.226974042435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.82173090671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.354074411801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.84244308040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020712173692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.86689242218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024449341780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.86713776831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000245346128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.86721636175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078593441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.86721856752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002205767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.86736422416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000145656639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.86736337356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000850604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.86736448015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001106594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.86736447766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000002487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.86736451842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.86736451906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.86736451909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.86736451908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-1548.86736452</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.544817472472e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.815072392272e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.149687140870e+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=24028931.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       60338 IEndB=       60338 NGot=   939524096 MDV=   916435468</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   916435468 LenY=   916421571</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=   6786 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.44403125e-01 8.19905484e-01 -6.65543175e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="14">17 17 16 8 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025305908 -0.024341507 -0.005534102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041727778 -0.002006332 -0.007849849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009624514 0.036205841 0.013505603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034835243 -0.047892063 0.038386911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000119107 -0.024255960 -0.006940687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003908153 0.021499652 0.010673322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009477512 0.014498228 -0.016646450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018914813 0.031748391 -0.028721992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001952246 0.003585502 0.001062949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004216438 0.007317361 0.000140696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004009319 -0.003275148 0.000659971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002481211 -0.000149057 -0.005370931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000455077 -0.002883123 0.003981288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004010253 -0.010051784 0.002653271</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047892063</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018213470</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">-1548.88583074355</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.88591658677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085843217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.88591637385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000212916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.88584091619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000075457665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.88583948098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001435210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.88584121077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001729795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.88584121072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.88584121167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.88584121182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.88584121182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.88584121182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-1548.88584121</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.544129355900e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.769966726854e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.127536988395e+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=24028931.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       60338 IEndB=       60338 NGot=   939524096 MDV=   916435468</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   916435468 LenY=   916421571</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=   6786 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="116">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="116">O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="116">-100.712552 -100.699924 -88.113390 -18.835524 -10.074570 -9.983185 -9.976616 -9.956058 -9.191130 -9.178487 -7.713983 -7.015552 -7.004753 -7.004437 -7.003173 -6.990640 -6.990268 -5.737817 -5.732880 -5.722185 -1.040758 -0.796353 -0.783954 -0.754997 -0.704003 -0.629218 -0.569717 -0.517727 -0.464847 -0.462823 -0.452537 -0.433772 -0.407328 -0.395820 -0.384668 -0.363569 -0.351443 -0.313853 -0.290344 -0.286829 -0.276722 -0.266064 -0.263830 -0.224485 -0.110344 -0.070700 -0.051764 -0.016354 0.019407 0.060599 0.081847 0.112935 0.127534 0.130771 0.135456 0.177240 0.178592 0.193646 0.224067 0.251416 0.258749 0.270619 0.274260 0.295278 0.309904 0.322727 0.355752 0.386838 0.417070 0.483882 0.490800 0.548991 0.568863 0.589379 0.603945 0.640373 0.666828 0.679211 0.693442 0.707687 0.723088 0.745679 0.771313 0.788170 0.821917 0.851784 0.883508 0.957391 1.013563 1.015758 1.058338 1.066518 1.114542 1.163035 1.225043 1.554879 5.110956 5.123715 5.211315 5.864672 5.884609 5.889735 5.893671 5.898825 5.912185 7.337270 8.643497 8.685573 22.322236 22.456664 22.535322 22.584172 41.440226 191.576844 217.512090 217.561697</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="116">137.016977 137.017147 121.096338 29.116022 15.957457 15.955858 15.958186 15.957141 21.398448 21.398433 18.393223 20.481165 20.496072 20.479650 20.497709 20.497553 20.498067 17.452810 17.460595 17.474668 2.736189 2.001313 2.395750 2.499077 2.124172 2.331799 1.607572 1.969884 1.092324 1.623344 1.171521 2.074114 1.832663 1.510558 1.587265 1.265204 1.925386 1.894857 2.373112 2.341161 2.537810 2.362591 2.302462 1.901028 2.187469 2.668396 2.625167 2.065191 2.377099 1.240370 1.035940 1.228621 1.219095 1.309836 1.316401 1.459936 1.450741 1.337478 1.329007 1.310031 1.463488 1.246165 1.476482 1.489164 1.670790 2.187629 1.627505 2.415189 2.467884 2.871532 3.107806 2.742772 2.897356 2.963987 2.760799 3.070823 3.124167 2.947413 3.170290 3.111894 3.099810 2.856190 2.713009 2.776099 2.888085 3.032887 2.993241 3.348668 3.536221 3.001775 2.677476 2.608413 2.705591 2.806569 2.650173 5.062485 13.867098 13.858044 13.883849 16.520173 16.522419 16.520083 16.526777 16.570151 16.564899 29.718138 34.745575 34.769577 57.408297 57.405711 57.387013 57.380475 105.846839 495.141606 561.700986 561.766945</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.544129355900D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT497.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-30T08:13:08.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">Cl Cl S O C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.011328 -0.023119 0.242301 -0.068151 -0.607344 -0.585839 -0.731391 0.032806 0.270529 0.312860 0.273195 0.278535 0.303005 0.313939</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="39">-9.98318 -9.97662 -9.95606 -9.19113 -9.17849 -7.71398 -7.01555 -7.00475 -7.00444 -7.00317 -6.99064 -6.99027 -5.73782 -5.73288 -5.72219 -1.04076 -0.79635 -0.78395 -0.75500 -0.70400 -0.62922 -0.56972 -0.51773 -0.46485 -0.46282 -0.45254 -0.43377 -0.40733 -0.39582 -0.38467 -0.36357 -0.35144 -0.31385 -0.29034 -0.28683 -0.27672 -0.26606 -0.26383 -0.22448</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="72">-0.11034 -0.07070 -0.05176 -0.01635 0.01941 0.06060 0.08185 0.11293 0.12753 0.13077 0.13546 0.17724 0.17859 0.19365 0.22407 0.25142 0.25875 0.27062 0.27426 0.29528 0.30990 0.32273 0.35575 0.38684 0.41707 0.48388 0.49080 0.54899 0.56886 0.58938 0.60394 0.64037 0.66683 0.67921 0.69344 0.70769 0.72309 0.74568 0.77131 0.78817 0.82192 0.85178 0.88351 0.95739 1.01356 1.01576 1.05834 1.06652 1.11454 1.16303 1.22504 1.55488 5.11096 5.12371 5.21132 5.86467 5.88461 5.88973 5.89367 5.89882 5.91219 7.33727 8.64350 8.68557 22.32224 22.45666 22.53532 22.58417 41.44023 191.57684 217.51209 217.56170</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="116">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="116">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="116">-100.71255 -100.69992 -88.11339 -18.83552 -10.07457 -9.98318 -9.97662 -9.95606 -9.19113 -9.17849 -7.71398 -7.01555 -7.00475 -7.00444 -7.00317 -6.99064 -6.99027 -5.73782 -5.73288 -5.72219 -1.04076 -0.79635 -0.78395 -0.75500 -0.70400 -0.62922 -0.56972 -0.51773 -0.46485 -0.46282 -0.45254 -0.43377 -0.40733 -0.39582 -0.38467 -0.36357 -0.35144 -0.31385 -0.29034 -0.28683 -0.27672 -0.26606 -0.26383 -0.22448 -0.11034 -0.07070 -0.05176 -0.01635 0.01941 0.06060 0.08185 0.11293 0.12753 0.13077 0.13546 0.17724 0.17859 0.19365 0.22407 0.25142 0.25875 0.27062 0.27426 0.29528 0.30990 0.32273 0.35575 0.38684 0.41707 0.48388 0.49080 0.54899 0.56886 0.58938 0.60394 0.64037 0.66683 0.67921 0.69344 0.70769 0.72309 0.74568 0.77131 0.78817 0.82192 0.85178 0.88351 0.95739 1.01356 1.01576 1.05834 1.06652 1.11454 1.16303 1.22504 1.55488 5.11096 5.12371 5.21132 5.86467 5.88461 5.88973 5.89367 5.89882 5.91219 7.33727 8.64350 8.68557 22.32224 22.45666 22.53532 22.58417 41.44023 191.57684 217.51209 217.56170</array>
                        <matrix cols="116"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                               delimiter="|"
                               dictRef="x:label"
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                                dictRef="g:totaloccup"
                                rows="116">0.74384 1.22403 0.97405 1.01232 1.08369 0.92844 1.79498 1.79014 1.80209 0.22842 0.22869 0.22785 0.81875 0.75883 0.90987 0.84043 0.72241 0.96187 0.74387 1.22398 0.97478 1.01134 1.08860 0.92546 1.78837 1.80167 1.79661 0.22905 0.22773 0.22827 0.73194 0.90545 0.83883 0.71766 0.97080 0.87818 0.74107 1.22731 0.97807 1.00841 1.08126 0.86337 1.78957 1.79822 1.80659 0.21253 0.21129 0.20990 0.58287 0.69241 0.80128 0.38441 0.62013 0.78711 1.13261 0.85903 0.99184 0.84500 1.18492 1.13061 1.04023 0.35846 0.27782 0.25858 1.17436 0.81423 0.72234 0.75130 0.82836 0.85679 0.95221 0.04191 0.18353 0.24435 1.17444 0.81415 0.73044 0.78328 0.81379 0.80460 0.97001 0.07723 0.14406 0.23871 1.17430 0.81421 0.71986 0.78970 0.86157 0.88235 0.92339 0.16689 0.14495 0.21669 1.17490 0.81383 0.80811 0.45174 0.76894 0.84203 0.75867 0.08745 0.09448 0.12123 0.50798 0.22461 0.50603 0.18716 0.50858 0.21654 0.50852 0.21466 0.49743 0.19982 0.49806 0.18706</matrix>
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">Cl Cl S O C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.050717 -0.082558 0.204192 -0.079099 -0.569381 -0.550710 -0.693910 0.078642 0.267405 0.306807 0.274879 0.276817 0.302752 0.314882</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.49017786e-01 1.01128006e+00 -4.50814869e-01</array>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8396</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.3125 1.1942 0.0287</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.7237 -0.2785 6.0022 -0.3125 1.1942 0.0287</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-82.7784 125.9318 65.7958 -24.3698 77.4632 36.0248 -17.6091 40.7756 21.2020 0.2070</array>
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            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1548.8858412</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.32E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.593E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.2553985,-0.207084,4.4624825,-0.2323055,0.8878678,0.0213595</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C4H6Cl2O1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1490178 1.0112801 -0.4508149</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="4.1703833"
                        y3="-1.63373635"
                        z3="-0.33366314">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000002729 0.000003801 -0.000024071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000117167 0.000003050 0.000079598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000003582 0.000058225 0.000026675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000038999 0.000069356 -0.000078611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000016469 -0.000121316 -0.000105228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000023872 0.000057392 0.000023372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000068187 -0.000060983 -0.000018485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000025841 -0.000064832 0.000005297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000005998 0.000033614 0.000011365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000008121 0.000033830 0.000056277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000006040 -0.000004064 -0.000008610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000003119 -0.000024877 -0.000000601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000008414 0.000010936 0.000015464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000004119 0.000005868 0.000017559</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.38544531"
                        y3="-1.12682668"
                        z3="-1.23405374"/>
                  <atom elementType="S"
                        id="a3"
                        x3="0.46449581"
                        y3="0.89439265"
                        z3="0.17836177"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.4004931"
                        y3="-1.69300425"
                        z3="0.57974143"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.5978972"
                        y3="-0.58082051"
                        z3="-0.25594733"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.03040302"
                        y3="-0.18242284"
                        z3="0.07888401"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.06622035"
                        y3="0.37783515"
                        z3="-0.77068945"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.7453282"
                        y3="-0.87930988"
                        z3="-0.26182229"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.48955068"
                        y3="-0.78638114"
                        z3="-1.33415928"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.2686639"
                        y3="-1.45185086"
                        z3="0.33054762"/>
                  <atom elementType="H"
                        id="a11"
                        x3="3.38926206"
                        y3="0.66211535"
                        z3="-0.52681779"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.17914609"
                        y3="0.01391675"
                        z3="1.15100892"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.83109272"
                        y3="0.23109463"
                        z3="-1.84070778"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.77742138"
                        y3="1.21829798"
                        z3="-0.70638294"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">167.01319999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H6Cl2OS/c5-1-2-8-3-4(6)7/h1-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,7,8,1,2,4,3/CRV:4.3,7.1/rA:14ClClSO1CCCC3HHHHHH/rB:;;;s3;s1s5;s3;s2s4s7;s5;s5;s6;s6;s7;s7;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000246177</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">36</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C4H6Cl2OS)]</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="4.17038"
                        y3="-1.63374"
                        z3="-0.33366"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.38545"
                        y3="-1.12683"
                        z3="-1.23405"/>
                  <atom elementType="S"
                        id="a3"
                        x3="0.4645"
                        y3="0.89439"
                        z3="0.17836"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.40049"
                        y3="-1.6930"
                        z3="0.57974"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.5979"
                        y3="-0.58082"
                        z3="-0.25595"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.0304"
                        y3="-0.18242"
                        z3="0.07888"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.06622"
                        y3="0.37784"
                        z3="-0.77069"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.74533"
                        y3="-0.87931"
                        z3="-0.26182"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.48955"
                        y3="-0.78638"
                        z3="-1.33416"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.26866"
                        y3="-1.45185"
                        z3="0.33055"/>
                  <atom elementType="H"
                        id="a11"
                        x3="3.38926"
                        y3="0.66212"
                        z3="-0.52682"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.17915"
                        y3="0.01392"
                        z3="1.15101"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.83109"
                        y3="0.2311"
                        z3="-1.84071"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.77742"
                        y3="1.2183"
                        z3="-0.70638"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
               </bondArray>
               <formula concise="C4H6Cl2OS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">167.01319999999998</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/C4H6Cl2OS/c5-1-2-8-3-4(6)7/h1-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,7,8,1,2,4,3/CRV:4.3,7.1/rA:14ClClSO1CCCC3HHHHHH/rB:;;;s3;s1s5;s3;s2s4s7;s5;s5;s6;s6;s7;s7;/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-24463.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=000246177-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">000246177</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">35 35 32 16 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">34.9688527 34.9688527 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">3 3 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">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">0.000143 0.000058 0.062368 0.025585</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">-1.613595e-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">549.4145735858</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">116</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">252</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">116</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">44</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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="4.170383"
                                 y3="-1.633736"
                                 z3="-0.333663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.385445"
                                 y3="-1.126827"
                                 z3="-1.234054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="0.464496"
                                 y3="0.894393"
                                 z3="0.178362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.400493"
                                 y3="-1.693004"
                                 z3="0.579741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.597897"
                                 y3="-0.580821"
                                 z3="-0.255947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.030403"
                                 y3="-0.182423"
                                 z3="0.078884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.06622"
                                 y3="0.377835"
                                 z3="-0.770689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.745328"
                                 y3="-0.87931"
                                 z3="-0.261822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.489551"
                                 y3="-0.786381"
                                 z3="-1.334159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.268664"
                                 y3="-1.451851"
                                 z3="0.330548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.389262"
                                 y3="0.662115"
                                 z3="-0.526818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.179146"
                                 y3="0.013917"
                                 z3="1.151009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.831093"
                                 y3="0.231095"
                                 z3="-1.840708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.777421"
                                 y3="1.218298"
                                 z3="-0.706383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                        </bondArray>
                        <formula concise="C4H6Cl2OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">167.01319999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H6Cl2OS/c5-1-2-8-3-4(6)7/h1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,7,8,1,2,4,3/CRV:4.3,7.1/rA:14ClClSO1CCCC3HHHHHH/rB:;;;s3;s1s5;s3;s2s4s7;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 7.626152 0.000000 4.515219 4.571903 0.000000 5.645572 2.747807 3.214640 0.000000 2.780711 5.107692 1.910361 3.305400 0.000000 1.891047 6.616556 2.784476 4.708031 1.524108 0.000000 5.626670 2.803127 1.873665 2.494749 2.877760 4.221135 0.000000 5.964055 1.922624 2.867596 1.220343 3.356529 4.838320 1.516755 0.000000 2.984269 4.887894 2.482631 3.582922 1.102966 2.176162 2.864413 3.409250 0.000000 2.982320 4.920808 2.484896 2.691589 1.100484 2.185980 3.164199 3.124556 1.806347 0.000000 2.432774 7.042524 3.017530 5.450946 2.197100 1.099499 4.471198 5.367516 2.521674 3.114621 0.000000 2.429313 7.076982 3.015063 4.920673 2.198542 1.100057 4.674237 5.200422 3.109866 2.543929 1.810915 0.000000 5.546489 2.955790 2.489008 3.144034 3.011755 4.332087 1.105332 2.135815 2.584035 3.457693 4.441113 5.007949 0.000000 6.606769 2.892022 2.431847 3.204976 3.851298 5.068909 1.102869 2.144440 3.884063 4.181334 5.199634 5.428443 1.776738 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C4H6Cl2OS</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="3.864579"
                                 y3="-0.98611"
                                 z3="-0.216253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.753329"
                                 y3="-0.687054"
                                 z3="-0.406594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="0.170968"
                                 y3="1.574959"
                                 z3="0.21428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.582845"
                                 y3="-0.906126"
                                 z3="1.264169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.289068"
                                 y3="0.051021"
                                 z3="-0.063103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.738301"
                                 y3="0.510353"
                                 z3="0.04481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.435122"
                                 y3="0.887821"
                                 z3="-0.463171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.02978"
                                 y3="-0.259791"
                                 z3="0.330501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.077385"
                                 y3="-0.346735"
                                 z3="-1.069838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.041179"
                                 y3="-0.701114"
                                 z3="0.701036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.014341"
                                 y3="1.233101"
                                 z3="-0.73643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.989766"
                                 y3="0.898135"
                                 z3="1.043066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.305731"
                                 y3="0.55106"
                                 z3="-1.507971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.155723"
                                 y3="1.722595"
                                 z3="-0.477526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                        </bondArray>
                        <formula concise="C4H6Cl2OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">167.01319999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H6Cl2OS/c5-1-2-8-3-4(6)7/h1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,7,8,1,2,4,3/CRV:4.3,7.1/rA:14ClClSO1CCCC3HHHHHH/rB:;;;s3;s1s5;s3;s2s4s7;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.4451768 0.3855372 0.3536061</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= 2628 NPrTT= 12118 LenC2= 2320 LenP2D= 7392.</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= 116 RedAO= T EigKep= 7.63D-03 NBF= 116</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116</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= 109 109 109 109 109 MxSgAt= 14 MxSgA2= 14.</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">-1548.71703116789</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.41540957092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.301621596967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.71547282259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.300063251667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.86921041249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.153737589903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.88263873194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013428319448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.88504031948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002401587532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.88575707891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000716759439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.88582346065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066381731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.88583391994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010459293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.88583481965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000899716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.88581892878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000015890875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.88581904981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000121031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.88581898473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000065077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.88581906985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.88581907247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.88581907271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.88581907275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.88581907274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-1548.88581907</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.544129274343e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.769966461305e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.127536794304e+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=24029119.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       60526 IEndB=       60526 NGot=   939524096 MDV=   916435280</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   916435280 LenY=   916421383</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=   6786 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=    14.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     15 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=11111111111111</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= 939523836 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=23994797.</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= 6786 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 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 0 Test12= 7.04D-15 2.22D-09 XBig12= 1.90D+02 5.91D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 42 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 1 Test12= 7.04D-15 2.22D-09 XBig12= 7.82D+01 2.02D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 2 Test12= 7.04D-15 2.22D-09 XBig12= 3.58D-01 1.02D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 3 Test12= 7.04D-15 2.22D-09 XBig12= 7.03D-04 4.32D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 4 Test12= 7.04D-15 2.22D-09 XBig12= 2.15D-07 5.40D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 7.04D-15 2.22D-09 XBig12= 1.52D-11 6.52D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 7.04D-15 2.22D-09 XBig12= 3.38D-15 1.35D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 205 with 45 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 83.99 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">124.950 -4.409 72.112 11.094 0.895 54.897</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">206.693 -15.305 132.274 40.181 0.937 106.159</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">PT246.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-30T08:14:18.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-100.71255 -100.69993 -88.11340 -18.83552 -10.07457 -9.98318 -9.97662 -9.95606 -9.19113 -9.17850 -7.71399 -7.01555 -7.00475 -7.00444 -7.00318 -6.99065 -6.99028 -5.73782 -5.73289 -5.72219 -1.04076 -0.79635 -0.78395 -0.75500 -0.70400 -0.62922 -0.56972 -0.51773 -0.46485 -0.46282 -0.45254 -0.43377 -0.40733 -0.39582 -0.38467 -0.36357 -0.35144 -0.31386 -0.29034 -0.28683 -0.27672 -0.26607 -0.26383 -0.22449</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="72">-0.11034 -0.07070 -0.05177 -0.01635 0.01941 0.06060 0.08184 0.11294 0.12753 0.13077 0.13546 0.17724 0.17859 0.19364 0.22407 0.25141 0.25875 0.27062 0.27425 0.29528 0.30989 0.32273 0.35577 0.38685 0.41707 0.48387 0.49080 0.54898 0.56887 0.58939 0.60393 0.64037 0.66683 0.67923 0.69342 0.70767 0.72305 0.74566 0.77131 0.78817 0.82194 0.85178 0.88351 0.95738 1.01357 1.01576 1.05835 1.06651 1.11454 1.16304 1.22505 1.55488 5.11098 5.12372 5.21133 5.86468 5.88461 5.88978 5.89368 5.89883 5.91214 7.33727 8.64347 8.68556 22.32224 22.45667 22.53533 22.58417 41.44023 191.57684 217.51208 217.56169</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="14">Cl Cl S O C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="14">-0.050721 -0.082554 0.204234 -0.079099 -0.569490 -0.550705 -0.693846 0.078636 0.267417 0.306824 0.274884 0.276818 0.302733 0.314866</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="8">1 2 3 4 5 6 7 8</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="8">Cl Cl S O C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="8">-0.050721 -0.082554 0.204234 -0.079099 0.004752 0.000998 -0.076247 0.078636</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.90606278e-02 9.13787853e-01 -6.37830044e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.24950442e+02 -4.40869848e+00 7.21117109e+01 1.10936712e+01 8.95388658e-01 5.48965171e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-12.1283 -4.8184 -0.0024 -0.0020 -0.0017 4.8472 25.9272 31.2216 53.0230</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="36">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="36">25.0090 30.7321 52.9497 94.6324 150.9983 180.7427 209.4607 275.4801 323.8208 389.5422 450.2884 643.6015 659.5099 702.7735 721.5315 787.4100 859.5183 935.0766 966.7830 1068.2334 1108.3980 1168.6985 1238.9678 1249.0489 1267.2402 1299.5732 1392.2449 1462.3350 1466.3514 1765.8506 3022.7691 3037.5637 3064.0641 3097.2601 3117.9146 3151.9435</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="36">2.7240 7.9157 5.8929 4.0032 3.4970 7.8917 8.5290 8.2563 6.5043 16.6329 3.0119 8.7585 10.8162 5.1798 6.1940 1.1137 2.0232 4.6217 1.3333 4.2689 1.0408 1.0952 1.1521 1.2759 1.1864 1.2100 1.0763 1.0955 1.0944 11.2319 1.0612 1.0581 1.0562 1.0998 1.1084 1.1120</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="36">0.0010 0.0044 0.0097 0.0211 0.0470 0.1519 0.2205 0.3692 0.4018 1.4871 0.3598 2.1375 2.7718 1.5073 1.8999 0.4069 0.8807 2.3810 0.7343 2.8701 0.7534 0.8814 1.0420 1.1728 1.1225 1.2040 1.2292 1.3803 1.3864 20.6353 5.7128 5.7522 5.8426 6.2163 6.3486 6.5090</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="36">0.2275 0.8697 1.7668 1.8221 11.3504 7.7558 4.2888 6.0767 4.8572 20.0390 0.1837 37.3566 192.8889 6.8509 2.8994 7.4068 15.7039 119.3749 0.7283 5.1346 0.4071 2.0413 17.3111 4.7337 1.5526 5.1651 45.3797 4.8300 8.5181 197.6344 8.8539 5.4970 13.9250 1.6439 1.1175 11.9396</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="14">17 17 16 8 6 6 6 6 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1512">0.01 0.01 0.04 -0.04 0.03 0.08 0.00 0.00 -0.07 0.08 -0.08 -0.09 0.01 0.03 -0.19 0.00 -0.03 0.20 -0.03 0.01 -0.01 0.02 -0.03 -0.03 0.19 0.26 -0.32 -0.16 -0.12 -0.40 0.17 0.16 0.43 -0.19 -0.29 0.34 -0.07 0.05 -0.03 -0.03 0.00 0.05 0.17 0.11 0.07 -0.19 0.19 0.10 -0.01 -0.13 -0.02 -0.03 -0.18 -0.15 0.07 -0.09 0.11 0.04 0.06 -0.14 0.04 -0.15 -0.11 -0.05 -0.08 -0.08 -0.02 -0.28 0.20 0.22 0.01 0.26 -0.11 -0.09 -0.33 0.11 0.30 -0.26 0.13 -0.24 -0.07 0.06 -0.14 -0.24 -0.12 -0.08 0.12 0.04 -0.01 0.06 -0.01 0.10 0.01 0.25 -0.17 -0.24 -0.06 0.06 0.03 -0.04 0.05 -0.21 -0.04 0.12 0.05 0.10 -0.04 -0.07 -0.20 -0.06 0.11 0.03 0.16 0.16 -0.07 -0.18 -0.44 0.06 0.31 -0.34 -0.11 0.28 -0.01 -0.08 0.08 0.24 0.07 0.01 0.10 -0.01 0.00 -0.05 0.03 -0.06 0.03 -0.09 0.00 0.07 0.00 -0.02 -0.30 -0.01 0.00 -0.22 -0.08 0.09 0.16 -0.06 0.02 0.08 -0.01 0.14 -0.36 0.03 -0.14 -0.41 0.06 -0.08 -0.27 -0.13 0.13 -0.23 -0.25 0.23 0.09 -0.04 0.13 0.37 -0.09 -0.05 0.02 0.00 0.03 0.00 -0.04 0.03 0.08 -0.05 -0.04 0.07 0.10 0.18 -0.14 0.11 0.12 -0.07 0.12 -0.18 -0.08 0.03 -0.08 0.01 0.11 0.32 -0.20 0.12 0.05 -0.26 0.22 0.07 -0.08 0.10 0.11 -0.07 0.36 -0.37 0.01 0.06 -0.24 -0.40 0.02 0.02 0.02 0.01 -0.07 0.09 -0.06 -0.13 0.22 0.14 0.33 -0.14 -0.08 -0.09 -0.11 -0.10 -0.06 -0.06 0.06 0.08 -0.26 0.01 0.15 -0.20 -0.11 0.10 -0.18 -0.06 -0.23 -0.24 -0.10 -0.04 -0.05 -0.17 -0.03 -0.05 0.31 0.01 -0.21 0.10 0.11 -0.46 -0.14 0.14 0.02 0.21 0.18 -0.03 0.00 -0.12 -0.04 0.09 -0.07 0.13 -0.21 -0.18 -0.07 -0.28 -0.05 -0.02 0.10 -0.15 0.00 0.14 -0.08 0.10 -0.19 -0.14 -0.09 -0.21 -0.20 -0.09 -0.36 0.01 0.00 -0.39 0.00 -0.01 0.14 -0.28 0.04 0.04 -0.21 -0.14 0.26 -0.10 -0.01 0.06 0.06 -0.01 -0.21 0.22 0.04 0.02 -0.05 0.04 -0.21 0.03 -0.03 -0.11 -0.22 -0.05 -0.03 -0.08 -0.03 0.02 -0.05 0.05 -0.36 0.14 -0.05 -0.37 0.07 -0.05 -0.06 -0.22 -0.04 -0.10 -0.24 -0.05 0.18 -0.26 0.05 -0.17 -0.21 -0.31 -0.02 0.07 0.01 -0.11 -0.10 0.02 0.25 0.16 0.03 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               <property>
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            </module>
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                        id="a2"
                        x3="-3.385445"
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                        x3="0.464496"
                        y3="0.894393"
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                        id="a4"
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                        y3="-1.693004"
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                        z3="-0.261822"/>
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                        id="a11"
                        x3="3.389262"
                        y3="0.662115"
                        z3="-0.526818"/>
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                        id="a12"
                        x3="3.179146"
                        y3="0.013917"
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                        id="a13"
                        x3="-0.831093"
                        y3="0.231095"
                        z3="-1.840708"/>
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                        id="a14"
                        x3="-1.777421"
                        y3="1.218298"
                        z3="-0.706383"/>
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                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
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                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">167.01319999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H6Cl2OS/c5-1-2-8-3-4(6)7/h1-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,7,8,1,2,4,3/CRV:4.3,7.1/rA:14ClClSO1CCCC3HHHHHH/rB:;;;s3;s1s5;s3;s2s4s7;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
