<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000243595</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-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="-3.21039"
                        y3="1.61604"
                        z3="1.29801"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.85509"
                        y3="-0.35074"
                        z3="-0.66978"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-1.69368"
                        y3="1.44906"
                        z3="-1.11523"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="3.19851"
                        y3="1.64881"
                        z3="-1.25048"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="3.84483"
                        y3="-0.35876"
                        z3="0.67511"/>
                  <atom elementType="Cl"
                        id="a6"
                        x3="1.68122"
                        y3="1.42871"
                        z3="1.15817"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.13464"
                        y3="-1.3006"
                        z3="-0.29802"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.12523"
                        y3="-1.30295"
                        z3="0.28278"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.5846"
                        y3="-0.46909"
                        z3="0.79544"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.57483"
                        y3="-0.4483"
                        z3="-0.79291"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.00309"
                        y3="-2.11716"
                        z3="-0.01685"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.53446"
                        y3="0.50518"
                        z3="0.10539"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.52349"
                        y3="0.51207"
                        z3="-0.08203"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.71905"
                        y3="0.04589"
                        z3="1.26384"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.10828"
                        y3="-1.10132"
                        z3="1.5381"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.7089"
                        y3="0.07561"
                        z3="-1.25051"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.09923"
                        y3="-1.06418"
                        z3="-1.54865"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.11492"
                        y3="-2.7151"
                        z3="0.9039"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.11055"
                        y3="-2.69397"
                        z3="-0.95071"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
               </bondArray>
               <formula concise="C5H6Cl6O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">304.77029999999996</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/C5H6Cl6O2/c6-4(7,8)1-12-3-13-2-5(9,10)11/h1-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,13,1,2,3,4,5,6,7,8/E:(1,2)(4,5)(6,7,8,9,10,11)(12,13)/rA:19ClClClClClClOOCCCCCHHHHHH/rB:;;;;;;;s7;s8;s7s8;s1s2s3s9;s4s5s6s10;s9;s9;s10;s10;s11;s11;/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-23664.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=000243595.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">000243595</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">35 35 35 35 35 35 16 16 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 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="19">3 3 3 3 3 3 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 2 3 4 5 6 7 7 8 8 9 9 9 10 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">12 12 12 13 13 13 9 11 10 11 12 14 15 13 16 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.7644 1.7543 1.7572 1.7644 1.7543 1.7572 1.4455 1.4235 1.4456 1.4233 1.5256 1.1108 1.107 1.5257 1.1107 1.107 1.1035 1.1035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="32">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">9 10 7 7 7 12 12 14 8 8 8 13 13 16 7 7 7 8 8 18 1 1 1 2 2 3 4 4 4 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="32">11 11 12 14 15 14 15 15 13 16 17 16 17 17 8 18 19 18 19 19 2 3 9 3 9 9 5 6 10 6 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="32">115.3412 115.3479 102.6502 110.0672 109.0386 112.3223 111.9387 110.5184 102.6397 110.0578 109.0518 112.322 111.9474 110.5165 110.0959 113.2705 102.3892 102.395 113.2992 115.6776 108.5089 108.3392 109.5625 108.3808 110.9147 111.058 108.5101 108.3422 109.5644 108.3831 110.9146 111.05</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="30">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">11 11 11 9 9 9 11 11 11 10 10 10 7 7 7 14 14 14 15 15 15 8 8 8 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">9 9 9 11 11 11 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="30">12 14 15 8 18 19 13 16 17 7 18 19 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="30">166.3293 46.5663 -74.8206 -62.7513 51.2119 176.4793 166.4943 46.7418 -74.6452 -62.9475 176.3132 51.0255 179.5457 59.7796 -60.809 -62.2706 177.9633 57.3747 62.7491 -57.017 -177.6056 179.5685 59.7998 -60.7863 -62.2652 177.9661 57.38 62.7585 -57.0102 -177.5963</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">90</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">114</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">19</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6555 NPrTT= 29688 LenC2= 5421 LenP2D= 15908.</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= 190 RedAO= T EigKep= 5.39D-03 NBF= 190</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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 6 out of a maximum of 90</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="51">0.00427 0.00437 0.00944 0.01093 0.01382 0.01398 0.05377 0.05417 0.06091 0.06198 0.07948 0.08113 0.08472 0.08996 0.09215 0.09310 0.10894 0.11333 0.12319 0.13572 0.13613 0.14510 0.19463 0.21664 0.22069 0.24435 0.24830 0.25000 0.25000 0.25000 0.25000 0.25429 0.26015 0.27368 0.29133 0.29737 0.29802 0.29829 0.30075 0.32027 0.32522 0.32534 0.32919 0.32951 0.33293 0.33297 0.34427 0.38835 0.40629 0.41958 0.44250</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.95441060D-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">0.00201802 0.00000181 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000125 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="80">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="80">3.53445 3.50419 3.51245 3.53442 3.50417 3.51241 2.76626 2.74759 2.76636 2.74745 2.88800 2.09258 2.09571 2.88800 2.09257 2.09562 2.08836 2.08838 1.97474 1.97488 1.88962 1.93562 1.93148 1.89879 1.89317 1.91420 1.88955 1.93571 1.93142 1.89882 1.89323 1.91415 1.97076 1.95837 1.81338 1.81336 1.95858 1.95415 1.90006 1.90091 1.87122 1.90907 1.94392 1.93755 1.90004 1.90096 1.87130 1.90908 1.94386 1.93748 2.95235 0.87037 -1.25815 -1.13099 0.91133 3.02571 2.95087 0.86885 -1.25963 -1.13289 3.02407 0.90959 3.12672 1.04979 -1.08213 -1.05141 -3.12834 1.02292 1.02991 -1.04701 3.10425 3.12690 1.04998 -1.08187 -1.05115 -3.12807 1.02327 1.03017 -1.04676 3.10458</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="80">0.00008 -0.00011 -0.00001 0.00008 -0.00011 0.00000 0.00005 0.00003 0.00005 0.00005 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00009 -0.00008 -0.00003 -0.00001 -0.00001 0.00004 0.00004 -0.00003 -0.00002 -0.00001 -0.00002 0.00003 0.00004 -0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00005 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="80">0.00011 -0.00012 -0.00003 0.00011 -0.00012 -0.00002 0.00018 0.00004 0.00018 0.00005 -0.00024 0.00000 -0.00001 -0.00024 0.00000 -0.00001 -0.00004 -0.00004 -0.00005 -0.00004 -0.00002 0.00004 0.00011 -0.00002 0.00006 -0.00017 -0.00001 0.00004 0.00011 -0.00002 0.00005 -0.00017 -0.00018 0.00001 -0.00003 -0.00003 0.00001 0.00024 -0.00012 -0.00013 0.00006 -0.00002 0.00016 0.00004 -0.00012 -0.00013 0.00006 -0.00002 0.00015 0.00004 0.00074 0.00074 0.00086 -0.00005 -0.00020 0.00007 0.00047 0.00048 0.00059 -0.00003 0.00008 -0.00018 0.00023 0.00025 0.00013 0.00026 0.00028 0.00016 0.00008 0.00009 -0.00003 0.00024 0.00026 0.00014 0.00027 0.00029 0.00017 0.00009 0.00010 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="80">0.00036 -0.00037 -0.00002 0.00035 -0.00037 0.00000 0.00011 0.00008 0.00011 0.00012 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00044 -0.00043 -0.00019 -0.00015 -0.00023 0.00033 0.00043 -0.00017 -0.00016 -0.00014 -0.00027 0.00033 0.00039 -0.00014 -0.00002 0.00008 -0.00008 -0.00011 0.00008 0.00006 0.00007 0.00002 -0.00020 0.00016 0.00009 -0.00014 0.00007 0.00002 -0.00019 0.00015 0.00008 -0.00013 0.00193 0.00173 0.00220 0.00008 -0.00002 0.00004 0.00073 0.00051 0.00096 0.00012 0.00010 0.00006 -0.00046 -0.00048 -0.00064 -0.00056 -0.00058 -0.00074 -0.00033 -0.00034 -0.00051 -0.00069 -0.00070 -0.00086 -0.00075 -0.00077 -0.00092 -0.00051 -0.00052 -0.00067</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="80">0.00047 -0.00049 -0.00005 0.00046 -0.00049 -0.00002 0.00029 0.00012 0.00029 0.00017 -0.00025 -0.00001 0.00000 -0.00023 0.00001 -0.00001 -0.00005 -0.00006 -0.00049 -0.00047 -0.00021 -0.00011 -0.00011 0.00032 0.00048 -0.00034 -0.00017 -0.00009 -0.00016 0.00031 0.00045 -0.00031 -0.00020 0.00009 -0.00012 -0.00014 0.00009 0.00029 -0.00005 -0.00012 -0.00014 0.00014 0.00025 -0.00011 -0.00005 -0.00012 -0.00012 0.00013 0.00023 -0.00009 0.00267 0.00248 0.00306 0.00003 -0.00022 0.00011 0.00121 0.00098 0.00155 0.00010 0.00019 -0.00013 -0.00023 -0.00023 -0.00051 -0.00030 -0.00030 -0.00059 -0.00025 -0.00025 -0.00053 -0.00045 -0.00045 -0.00072 -0.00048 -0.00048 -0.00075 -0.00042 -0.00041 -0.00069</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="80">3.53492 3.50370 3.51240 3.53487 3.50368 3.51238 2.76655 2.74771 2.76665 2.74761 2.88775 2.09257 2.09570 2.88777 2.09257 2.09561 2.08831 2.08832 1.97425 1.97441 1.88942 1.93550 1.93136 1.89911 1.89366 1.91387 1.88938 1.93562 1.93127 1.89913 1.89368 1.91384 1.97056 1.95847 1.81326 1.81322 1.95866 1.95444 1.90001 1.90079 1.87108 1.90921 1.94417 1.93744 1.89999 1.90085 1.87118 1.90921 1.94410 1.93740 2.95501 0.87284 -1.25509 -1.13096 0.91111 3.02582 2.95208 0.86984 -1.25808 -1.13279 3.02425 0.90947 3.12649 1.04957 -1.08265 -1.05172 -3.12864 1.02233 1.02966 -1.04726 3.10371 3.12645 1.04953 -1.08259 -1.05163 -3.12855 1.02252 1.02975 -1.04717 3.10389</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">0.000107 0.000032 0.008063 0.002018</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">-3.348865e-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="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 2 3 4 5 6 7 7 8 8 9 9 9 10 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">12 12 12 13 13 13 9 11 10 11 12 14 15 13 16 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.8703 1.8543 1.8587 1.8703 1.8543 1.8587 1.4638 1.454 1.4639 1.4539 1.5283 1.1073 1.109 1.5283 1.1073 1.109 1.1051 1.1051</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">9 10 7 7 7 12 12 14 8 8 8 13 13 16 7 7 7 8 8 18 1 1 1 2 2 3 4 4 4 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="32">11 11 12 14 15 14 15 15 13 16 17 16 17 17 8 18 19 18 19 19 2 3 9 3 9 9 5 6 10 6 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="32">113.1442 113.1521 108.2673 110.9028 110.6656 108.7929 108.4708 109.6758 108.2635 110.9081 110.6625 108.7943 108.474 109.673 112.9162 112.2066 103.8989 103.8981 112.2181 111.9646 108.8654 108.914 107.2129 109.3817 111.3786 111.0132 108.8645 108.9172 107.2177 109.3821 111.3752 111.0095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="29">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">11 11 11 9 9 9 11 11 11 10 10 10 7 7 7 14 14 14 15 15 15 8 8 8 16 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="29">9 9 9 11 11 11 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="29">12 14 15 8 18 19 13 16 17 7 18 19 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="29">169.157 49.8683 -72.0869 -64.801 52.2156 173.3604 169.0726 49.7815 -72.1716 -64.9097 173.2662 52.1158 179.1478 60.1487 -62.0017 -60.2416 -179.2407 58.6089 59.0097 -59.9894 177.8602 179.1582 60.1593 -61.9867 -60.2263 -179.2253 58.6288 59.0243 -59.9747</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.210392"
                                 y3="1.616036"
                                 z3="1.298014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.855091"
                                 y3="-0.35074"
                                 z3="-0.66978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-1.693681"
                                 y3="1.449059"
                                 z3="-1.115229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="3.198509"
                                 y3="1.648812"
                                 z3="-1.250484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="3.844833"
                                 y3="-0.358761"
                                 z3="0.675114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="1.681222"
                                 y3="1.428712"
                                 z3="1.158167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.134635"
                                 y3="-1.300597"
                                 z3="-0.298018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.125229"
                                 y3="-1.302946"
                                 z3="0.282784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.584598"
                                 y3="-0.469088"
                                 z3="0.795442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.574827"
                                 y3="-0.448303"
                                 z3="-0.792911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.003088"
                                 y3="-2.117163"
                                 z3="-0.016845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.534456"
                                 y3="0.505179"
                                 z3="0.105391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.523491"
                                 y3="0.512068"
                                 z3="-0.082025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.71905"
                                 y3="0.04589"
                                 z3="1.263843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.108283"
                                 y3="-1.101319"
                                 z3="1.538103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.708899"
                                 y3="0.075612"
                                 z3="-1.250513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.099227"
                                 y3="-1.064181"
                                 z3="-1.548645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.114919"
                                 y3="-2.715097"
                                 z3="0.9039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.110553"
                                 y3="-2.693972"
                                 z3="-0.950708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                        </bondArray>
                        <formula concise="C5H6Cl6O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">304.77029999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H6Cl6O2/c6-4(7,8)1-12-3-13-2-5(9,10)11/h1-3H2">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.222755"
                                 y3="-1.158679"
                                 z3="1.434643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.888553"
                                 y3="0.08606"
                                 z3="-1.221425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.217466"
                                 y3="-1.124931"
                                 z3="-1.445654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.209273"
                                 y3="-2.718073"
                                 z3="0.868256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.203266"
                                 y3="-2.697631"
                                 z3="-0.916563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                        </bondArray>
                        <formula concise="C5H6Cl6O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">304.77029999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H6Cl6O2/c6-4(7,8)1-12-3-13-2-5(9,10)11/h1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,13,1,2,3,4,5,6,7,8/E:(1,2)(4,5)(6,7,8,9,10,11)(12,13)/rA:19ClClClClClClOOCCCCCHHHHHH/rB:;;;;;;;s7;s8;s7s8;s1s2s3s9;s4s5s6s10;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 3.029796 0.000000 3.034264 3.030011 0.000000 7.484102 7.763325 5.307479 0.000000 7.759701 8.311837 6.557802 3.029757 0.000000 5.302587 6.555019 4.306309 3.034293 3.029995 0.000000 4.067573 3.101027 3.117690 5.451264 5.434477 4.468549 0.000000 5.450456 5.434434 4.471079 4.067631 3.101017 3.117366 2.423638 0.000000 2.743270 2.800044 2.797779 5.916867 5.785172 4.186973 1.463842 2.967574 0.000000 5.917769 5.787990 4.191615 2.743338 2.799980 2.797700 2.968769 1.463896 3.675043 0.000000 5.172159 4.496447 4.333881 5.172224 4.496793 4.332663 1.453961 1.453886 2.435145 2.435239 0.000000 1.870349 1.854336 1.858707 6.408682 6.874237 4.813566 2.425056 4.251509 1.528265 4.585641 3.745223 0.000000 6.406910 6.875234 4.816876 1.870332 1.854327 1.858686 4.251393 2.425039 4.583532 1.528265 3.745069 5.409462 0.000000 2.894440 3.776120 2.953774 5.308681 5.026663 3.200095 2.127374 2.590354 1.107343 3.281238 2.642258 2.156886 3.864838 0.000000 2.878029 2.966845 3.774570 6.889946 6.395308 4.982299 2.125689 3.529500 1.109000 4.513304 2.810623 2.153927 5.419910 1.811919 0.000000 5.311742 5.030810 3.205844 2.894403 3.776077 2.953883 2.591600 2.127483 3.282571 1.107340 2.641891 3.868530 2.156901 3.035244 4.276016 0.000000 6.891891 6.400159 4.988187 2.878300 2.966663 3.774496 3.532147 2.125661 4.514402 1.108953 2.811377 5.423380 2.153934 4.275348 5.292714 1.811846 0.000000 5.309732 4.813644 5.075516 6.048408 4.893757 4.851836 2.133037 2.026553 2.675597 3.331221 1.105115 4.135134 4.449886 2.884968 2.608949 3.665399 3.712323 0.000000 6.048407 4.893854 4.852278 5.309589 4.815171 5.074241 2.026633 2.133120 3.331250 2.675189 1.105124 4.449982 4.135108 3.665336 3.712428 2.882966 2.609660 1.831989 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6680926 0.1782298 0.1701512</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= 178 178 178 178 178 MxSgAt= 19 MxSgA2= 19.</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6555 NPrTT= 29688 LenC2= 5329 LenP2D= 15500.</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= 190 RedAO= T EigKep= 5.67D-03 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 176 176 176 176 176 MxSgAt= 19 MxSgA2= 19.</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">-3103.76413195853</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3103.78021260515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016080646623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3103.86633354971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086120944557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3103.90907802626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042744476557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3103.92028054971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011202523450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3103.92080173076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000521181042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3103.92083932878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037598020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3103.92084320992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003881147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3103.92120650411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000363294190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3103.92120689632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000392211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3103.92120688939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000006934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3103.92120694120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3103.92120694330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3103.92120694354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3103.92120694355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3103.92120694350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-3103.92120694</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">3.096055169179e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.063676129145e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.800855447397e+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=168242593.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129168 IEndB=      129168 NGot=   939524096 MDV=   774765344</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765344 LenY=   774728803</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=  18145 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">2.43431217e-03 -9.45847044e-01 -1.07128176e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="19">17 17 17 17 17 17 8 8 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015832199 0.028450514 0.039260712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038833264 -0.029694959 -0.020497270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029357856 0.027487889 -0.034623388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015804174 0.029311777 -0.038625235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038863956 -0.030091000 0.019870343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029388539 0.026738096 0.035194658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010127547 -0.006911284 -0.011076585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010166568 -0.007181559 0.010872652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004360204 -0.002891540 0.000934121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004393128 -0.002834021 -0.000945845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000052715 -0.003360255 0.000005764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015310603 -0.015570674 0.020720610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015292185 -0.015158089 -0.021079447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005390906 0.002572465 -0.000140195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003524211 0.004493939 0.002308057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005390387 0.002596743 0.000191597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003528875 0.004513391 -0.002215797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002667135 -0.006208776 -0.002631018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002719207 -0.006262659 0.002476266</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.039260712</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018323209</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-3103.95769107638</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3103.95770333332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012256945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3103.95770234651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000986812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3103.95770383108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001484573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3103.95770383867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3103.95770384650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3103.95770384659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3103.95770384663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</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">-3103.95770385</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.094720055154e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.047526203607e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.720950670400e+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=168242593.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129168 IEndB=      129168 NGot=   939524096 MDV=   774765344</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765344 LenY=   774728803</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=  18145 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="190">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190</array>
                     <array dataType="xsd:string" dictRef="x:label" size="190">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="190">-100.732980 -100.732938 -100.730987 -100.730933 -100.729474 -100.729438 -18.809078 -18.809033 -10.089810 -10.089770 -10.024174 -9.996375 -9.996318 -9.211678 -9.211636 -9.209661 -9.209608 -9.208191 -9.208155 -7.038215 -7.038172 -7.036289 -7.036236 -7.034912 -7.034875 -7.023390 -7.023347 -7.023301 -7.023259 -7.021303 -7.021249 -7.021245 -7.021191 -7.019882 -7.019846 -7.019604 -7.019568 -1.009620 -0.958491 -0.868759 -0.864984 -0.772952 -0.772722 -0.771652 -0.771316 -0.719683 -0.693826 -0.617648 -0.563681 -0.550216 -0.504873 -0.488938 -0.477726 -0.466236 -0.461184 -0.437588 -0.421999 -0.419909 -0.408170 -0.396106 -0.391539 -0.347735 -0.314518 -0.313940 -0.312965 -0.312183 -0.300152 -0.296792 -0.293214 -0.287953 -0.287006 -0.285748 -0.284498 -0.274438 -0.273734 -0.262522 -0.256403 -0.098998 -0.098785 -0.061720 -0.060795 -0.046065 -0.045965 0.048385 0.048864 0.071955 0.093522 0.095852 0.098195 0.108088 0.127929 0.157347 0.167449 0.172270 0.182681 0.240808 0.249799 0.270656 0.272424 0.293402 0.303495 0.315853 0.322111 0.330745 0.337728 0.343998 0.357222 0.382606 0.410372 0.449353 0.504374 0.546383 0.553117 0.570665 0.580236 0.580913 0.586293 0.610800 0.637877 0.648825 0.653832 0.664761 0.675007 0.679928 0.698850 0.706747 0.709537 0.714172 0.721684 0.733703 0.749918 0.794455 0.817612 0.830464 0.872749 0.890561 0.896820 0.910151 0.922131 0.939056 0.946016 0.962873 1.002222 1.013656 1.072477 1.107847 1.128795 1.129773 1.139888 1.179029 1.268841 1.646398 1.704509 5.835289 5.840825 5.843632 5.846029 5.859543 5.862762 5.866017 5.866371 5.880674 5.883981 5.884783 5.889857 5.890449 5.891712 5.892931 5.895607 5.896096 5.905788 8.542438 8.556468 8.684690 8.687339 8.704669 8.708516 22.385909 22.410200 22.445575 22.513766 22.539603 41.471771 41.494998 217.411000 217.428652 217.564141 217.566531 217.588228 217.592662</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="190">137.016928 137.016928 137.016939 137.016940 137.016930 137.016931 29.117313 29.117311 15.961452 15.961464 15.960289 15.957927 15.957927 21.398257 21.398256 21.398296 21.398297 21.398233 21.398233 20.478527 20.478526 20.478403 20.478404 20.478219 20.478220 20.497981 20.497980 20.498133 20.498132 20.498078 20.498083 20.498255 20.498254 20.497991 20.497991 20.498408 20.498408 2.376548 2.594094 2.233571 2.328087 3.144683 3.147880 3.141647 3.149633 1.971922 2.101020 2.074687 2.251078 2.143536 1.709119 1.393214 1.513274 1.544076 1.611560 1.793759 2.116233 2.097725 1.621812 1.840395 1.760002 2.134921 2.274135 2.300351 2.321788 2.320814 2.350509 2.369447 2.232769 2.516380 2.531047 2.508406 2.516745 2.613277 2.626786 2.301792 2.408459 3.027865 3.038438 2.662655 2.679219 2.589503 2.585696 1.881647 2.185796 2.033250 1.726772 1.263053 1.946447 1.655540 1.499891 1.730758 1.829176 1.898307 1.643742 1.791563 1.626282 1.693762 1.685433 1.755830 2.030315 1.950868 1.721989 1.757811 2.544264 2.535633 2.006036 1.997051 2.037507 1.916507 2.633485 3.114911 3.121717 3.074183 3.323818 3.244831 3.313639 3.133745 3.153259 3.155597 3.067626 2.785363 2.997700 3.004652 3.121343 3.131008 2.985204 3.156057 3.197223 3.219515 3.144424 2.978255 3.065575 3.110463 3.052457 3.471727 3.070703 3.365142 3.318742 3.247982 3.595708 3.532975 3.184000 3.402836 2.684889 3.423168 2.773193 2.845194 3.269069 3.032853 2.821253 5.248786 5.122502 16.523220 16.522730 16.522034 16.524447 16.538735 16.523184 16.532361 16.550068 16.527809 16.516814 16.516370 16.510397 16.572656 16.579901 16.568431 16.565441 16.521506 16.523957 34.737988 34.749669 34.782776 34.782635 34.797491 34.799194 57.398213 57.403806 57.391701 57.379793 57.386758 105.845605 105.850133 561.624222 561.643682 561.790330 561.792964 561.818754 561.823718</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.094720055154D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT708.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-20T16:27:22.000+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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">Cl Cl Cl Cl Cl Cl O O C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.167979 0.198584 0.180221 0.168026 0.198580 0.180332 -0.230424 -0.230427 -0.134120 -0.134041 -0.200346 -0.829859 -0.829959 0.270846 0.255042 0.270799 0.255034 0.221878 0.221855</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="72">-100.72944 -18.80908 -18.80903 -10.08981 -10.08977 -10.02417 -9.99638 -9.99632 -9.21168 -9.21164 -9.20966 -9.20961 -9.20819 -9.20815 -7.03821 -7.03817 -7.03629 -7.03624 -7.03491 -7.03488 -7.02339 -7.02335 -7.02330 -7.02326 -7.02130 -7.02125 -7.02124 -7.02119 -7.01988 -7.01985 -7.01960 -7.01957 -1.00962 -0.95849 -0.86876 -0.86498 -0.77295 -0.77272 -0.77165 -0.77132 -0.71968 -0.69383 -0.61765 -0.56368 -0.55022 -0.50487 -0.48894 -0.47773 -0.46624 -0.46118 -0.43759 -0.42200 -0.41991 -0.40817 -0.39611 -0.39154 -0.34773 -0.31452 -0.31394 -0.31297 -0.31218 -0.30015 -0.29679 -0.29321 -0.28795 -0.28701 -0.28575 -0.28450 -0.27444 -0.27373 -0.26252 -0.25640</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="113">-0.09900 -0.09879 -0.06172 -0.06080 -0.04607 -0.04596 0.04839 0.04886 0.07196 0.09352 0.09585 0.09819 0.10809 0.12793 0.15735 0.16745 0.17227 0.18268 0.24081 0.24980 0.27066 0.27242 0.29340 0.30350 0.31585 0.32211 0.33075 0.33773 0.34400 0.35722 0.38261 0.41037 0.44935 0.50437 0.54638 0.55312 0.57066 0.58024 0.58091 0.58629 0.61080 0.63788 0.64882 0.65383 0.66476 0.67501 0.67993 0.69885 0.70675 0.70954 0.71417 0.72168 0.73370 0.74992 0.79445 0.81761 0.83046 0.87275 0.89056 0.89682 0.91015 0.92213 0.93906 0.94602 0.96287 1.00222 1.01366 1.07248 1.10785 1.12879 1.12977 1.13989 1.17903 1.26884 1.64640 1.70451 5.83529 5.84082 5.84363 5.84603 5.85954 5.86276 5.86602 5.86637 5.88067 5.88398 5.88478 5.88986 5.89045 5.89171 5.89293 5.89561 5.89610 5.90579 8.54244 8.55647 8.68469 8.68734 8.70467 8.70852 22.38591 22.41020 22.44557 22.51377 22.53960 41.47177 41.49500 217.41100 217.42865 217.56414 217.56653 217.58823 217.59266</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="190">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">8   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="190">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="190">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   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="190">0.74387 1.22396 0.97487 1.01122 1.09419 0.91123 1.80014 1.79727 1.78914 0.22749 0.22782 0.22865 0.89061 0.85295 0.74718 0.89146 0.83623 0.65791 0.74387 1.22397 0.97483 1.01125 1.09539 0.90864 1.79037 1.79796 1.79825 0.22840 0.22763 0.22763 0.76493 0.86315 0.86678 0.69263 0.83095 0.83862 0.74387 1.22397 0.97484 1.01121 1.09499 0.90984 1.79833 1.79400 1.79424 0.22761 0.22806 0.22808 0.86744 0.81169 0.81425 0.84639 0.76688 0.76286 0.74387 1.22396 0.97487 1.01122 1.09419 0.91123 1.80014 1.79687 1.78954 0.22749 0.22787 0.22861 0.89056 0.84770 0.75247 0.89131 0.82815 0.66609 0.74387 1.22397 0.97483 1.01125 1.09540 0.90863 1.79036 1.79779 1.79843 0.22840 0.22765 0.22761 0.76478 0.86091 0.86918 0.69232 0.82721 0.84261 0.74387 1.22397 0.97484 1.01121 1.09500 0.90984 1.79827 1.79441 1.79388 0.22762 0.22801 0.22812 0.86667 0.81709 0.80963 0.84514 0.77477 0.75618 1.13242 0.85933 0.94941 0.90141 1.11893 1.16854 1.12192 0.29579 0.33883 0.35879 1.13242 0.85933 0.94941 0.90140 1.11942 1.16446 1.12552 0.29614 0.33566 0.36164 1.17440 0.81418 0.74641 0.56734 0.90519 0.86650 0.82023 0.06084 0.06559 0.07982 1.17440 0.81418 0.74641 0.56734 0.90556 0.86337 0.82298 0.06160 0.06489 0.08002 1.17455 0.81412 0.77158 0.56387 0.70001 0.81812 0.99952 0.06020 0.08737 0.21110 1.17485 0.81366 0.71596 0.98006 0.81079 0.80782 0.76139 0.18105 0.18226 0.18326 1.17485 0.81366 0.71598 0.97995 0.81037 0.80665 0.76301 0.18112 0.18233 0.18309 0.50272 0.22619 0.50683 0.24217 0.50273 0.22617 0.50684 0.24205 0.51468 0.26025 0.51468 0.26027</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">Cl Cl Cl Cl Cl Cl O O C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.093807 0.114741 0.101469 0.093849 0.114809 0.101490 -0.245363 -0.245383 -0.100512 -0.100759 -0.200440 -0.611118 -0.611007 0.271098 0.251005 0.271096 0.251106 0.225066 0.225045</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">3.28630318e-03 -1.08139180e+00 -1.26791666e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0084 -2.7486 -0.0322</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7488</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-128.9563 -114.4160 -116.0867</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0713 -6.7651 -0.0021</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.1367 5.4036 3.7330 0.0713 -6.7651 -0.0021</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">2.3432 -139.9318 -3.6412 0.5490 -54.6176 -1.3854 0.7290 -41.4692 -1.3707 5.3530</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5839.5735 -1177.5071 -786.3727 -2.2134 93.2297 -1.7069 -3.4751 62.4141 -2.4780 -1172.5968 -1073.6517 -313.4103 -1.4431 9.7470 -0.8981</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-3103.9577038</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.902E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.928E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.7928775,4.0174787,2.7753988,0.0530083,-5.029669,-0.0015781</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C5H6Cl6O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0032863 -1.0813918 -0.0126792</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="-3.40485657"
                        y3="1.46091424"
                        z3="1.58767013">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000020575 0.000040744 0.000071209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000075317 0.000053960 0.000056839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000008060 -0.000003005 0.000015818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000023558 0.000032592 -0.000069780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000076416 0.000048691 -0.000055159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000005211 -0.000001044 -0.000014895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000012128 0.000006776 -0.000115015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000035756 -0.000008508 0.000111352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000032009 0.000071187 0.000094837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000022608 0.000070662 -0.000090496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000023616 -0.000044162 -0.000001602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000081196 -0.000094103 -0.000186415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000086274 -0.000096707 0.000176152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000011121 -0.000023535 0.000000997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000043590 -0.000016539 0.000014754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000013355 -0.000028443 -0.000005645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000038630 -0.000021423 -0.000007661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000011760 0.000007446 0.000000098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000014909 0.000005411 0.000004614</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.09700102"
                        y3="-0.36932311"
                        z3="-0.72551565"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-1.88622611"
                        y3="1.68023963"
                        z3="-1.03004157"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="3.39347085"
                        y3="1.50040685"
                        z3="-1.54170238"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="4.08571186"
                        y3="-0.37630028"
                        z3="0.73386352"/>
                  <atom elementType="Cl"
                        id="a6"
                        x3="1.86929706"
                        y3="1.66099633"
                        z3="1.07708296"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.15183397"
                        y3="-1.2829303"
                        z3="-0.39736247"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.14332841"
                        y3="-1.28971992"
                        z3="0.38123019"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.69808946"
                        y3="-0.50041069"
                        z3="0.71263865"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.68985449"
                        y3="-0.48301238"
                        z3="-0.71125426"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.00349031"
                        y3="-2.0896335"
                        z3="-0.01717975"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.70735148"
                        y3="0.49679833"
                        z3="0.14469664"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.69559285"
                        y3="0.50454883"
                        z3="-0.12065535"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.89706646"
                        y3="0.05988175"
                        z3="1.23287317"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.22275487"
                        y3="-1.15867878"
                        z3="1.43464334"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.888553"
                        y3="0.08605957"
                        z3="-1.22142532"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.21746604"
                        y3="-1.12493091"
                        z3="-1.4456545"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.20927285"
                        y3="-2.71807343"
                        z3="0.8682557"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.20326555"
                        y3="-2.69763125"
                        z3="-0.91656306"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">304.77029999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H6Cl6O2/c6-4(7,8)1-12-3-13-2-5(9,10)11/h1-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,13,1,2,3,4,5,6,7,8/E:(1,2)(4,5)(6,7,8,9,10,11)(12,13)/rA:19ClClClClClClOOCCCCCHHHHHH/rB:;;;;;;;s7;s8;s7s8;s1s2s3s9;s4s5s6s10;s9;s9;s10;s10;s11;s11;/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">000243595</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-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">51</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C5H6Cl6O2)]</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="-3.40486"
                        y3="1.46091"
                        z3="1.58767"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.0970"
                        y3="-0.36932"
                        z3="-0.72552"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-1.88623"
                        y3="1.68024"
                        z3="-1.03004"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="3.39347"
                        y3="1.50041"
                        z3="-1.5417"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="4.08571"
                        y3="-0.3763"
                        z3="0.73386"/>
                  <atom elementType="Cl"
                        id="a6"
                        x3="1.8693"
                        y3="1.6610"
                        z3="1.07708"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.15183"
                        y3="-1.28293"
                        z3="-0.39736"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.14333"
                        y3="-1.28972"
                        z3="0.38123"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.69809"
                        y3="-0.50041"
                        z3="0.71264"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.68985"
                        y3="-0.48301"
                        z3="-0.71125"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.00349"
                        y3="-2.08963"
                        z3="-0.01718"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.70735"
                        y3="0.4968"
                        z3="0.1447"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.69559"
                        y3="0.50455"
                        z3="-0.12066"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.89707"
                        y3="0.05988"
                        z3="1.23287"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.22276"
                        y3="-1.15868"
                        z3="1.43464"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.88855"
                        y3="0.08606"
                        z3="-1.22142"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.21747"
                        y3="-1.12493"
                        z3="-1.44565"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.20927"
                        y3="-2.71807"
                        z3="0.86826"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.20327"
                        y3="-2.69763"
                        z3="-0.91656"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
               </bondArray>
               <formula concise="C5H6Cl6O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">304.77029999999996</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/C5H6Cl6O2/c6-4(7,8)1-12-3-13-2-5(9,10)11/h1-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,13,1,2,3,4,5,6,7,8/E:(1,2)(4,5)(6,7,8,9,10,11)(12,13)/rA:19ClClClClClClOOCCCCCHHHHHH/rB:;;;;;;;s7;s8;s7s8;s1s2s3s9;s4s5s6s10;s9;s9;s10;s10;s11;s11;/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-8624.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=000243595-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">000243595</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">35 35 35 35 35 35 16 16 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 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="19">3 3 3 3 3 3 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000224 0.000067 0.006830 0.002767</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">-8.210982e-07</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">1555.6336148546</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">408</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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="-3.404857"
                                 y3="1.460914"
                                 z3="1.58767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.097001"
                                 y3="-0.369323"
                                 z3="-0.725516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-1.886226"
                                 y3="1.68024"
                                 z3="-1.030042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="3.393471"
                                 y3="1.500407"
                                 z3="-1.541702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="4.085712"
                                 y3="-0.3763"
                                 z3="0.733864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="1.869297"
                                 y3="1.660996"
                                 z3="1.077083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.151834"
                                 y3="-1.28293"
                                 z3="-0.397362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.143328"
                                 y3="-1.28972"
                                 z3="0.38123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.698089"
                                 y3="-0.500411"
                                 z3="0.712639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.689854"
                                 y3="-0.483012"
                                 z3="-0.711254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.00349"
                                 y3="-2.089633"
                                 z3="-0.01718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.707351"
                                 y3="0.496798"
                                 z3="0.144697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.695593"
                                 y3="0.504549"
                                 z3="-0.120655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.897066"
                                 y3="0.059882"
                                 z3="1.232873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.222755"
                                 y3="-1.158679"
                                 z3="1.434643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.888553"
                                 y3="0.08606"
                                 z3="-1.221425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.217466"
                                 y3="-1.124931"
                                 z3="-1.445654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.209273"
                                 y3="-2.718073"
                                 z3="0.868256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.203266"
                                 y3="-2.697631"
                                 z3="-0.916563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                        </bondArray>
                        <formula concise="C5H6Cl6O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">304.77029999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H6Cl6O2/c6-4(7,8)1-12-3-13-2-5(9,10)11/h1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,13,1,2,3,4,5,6,7,8/E:(1,2)(4,5)(6,7,8,9,10,11)(12,13)/rA:19ClClClClClClOOCCCCCHHHHHH/rB:;;;;;;;s7;s8;s7s8;s1s2s3s9;s4s5s6s10;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 3.029795 0.000000 3.034264 3.030012 0.000000 7.484103 7.763325 5.307479 0.000000 7.759701 8.311837 6.557802 3.029757 0.000000 5.302587 6.555019 4.306309 3.034292 3.029995 0.000000 4.067572 3.101027 3.117690 5.451264 5.434477 4.468548 0.000000 5.450456 5.434433 4.471079 4.067631 3.101018 3.117365 2.423638 0.000000 2.743270 2.800045 2.797780 5.916867 5.785171 4.186973 1.463842 2.967573 0.000000 5.917768 5.787989 4.191615 2.743338 2.799980 2.797699 2.968769 1.463895 3.675042 0.000000 5.172159 4.496447 4.333881 5.172224 4.496793 4.332662 1.453961 1.453885 2.435144 2.435238 0.000000 1.870349 1.854336 1.858707 6.408682 6.874236 4.813565 2.425055 4.251508 1.528265 4.585640 3.745223 0.000000 6.406910 6.875234 4.816877 1.870332 1.854327 1.858685 4.251393 2.425039 4.583532 1.528265 3.745068 5.409462 0.000000 2.894441 3.776121 2.953774 5.308680 5.026663 3.200094 2.127373 2.590353 1.107343 3.281237 2.642258 2.156885 3.864837 0.000000 2.878029 2.966845 3.774571 6.889946 6.395308 4.982299 2.125689 3.529499 1.109000 4.513304 2.810623 2.153926 5.419910 1.811920 0.000000 5.311742 5.030810 3.205844 2.894403 3.776077 2.953882 2.591600 2.127483 3.282570 1.107339 2.641891 3.868530 2.156901 3.035243 4.276016 0.000000 6.891891 6.400159 4.988187 2.878300 2.966663 3.774495 3.532147 2.125661 4.514402 1.108953 2.811376 5.423379 2.153934 4.275348 5.292713 1.811846 0.000000 5.309731 4.813644 5.075516 6.048408 4.893757 4.851835 2.133037 2.026553 2.675596 3.331221 1.105116 4.135133 4.449886 2.884968 2.608949 3.665399 3.712323 0.000000 6.048407 4.893855 4.852279 5.309588 4.815171 5.074240 2.026634 2.133119 3.331250 2.675188 1.105124 4.449982 4.135108 3.665335 3.712428 2.882966 2.609660 1.831989 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C5H6Cl6O2</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="-3.443672"
                                 y3="-1.131363"
                                 z3="-1.461619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.067963"
                                 y3="0.723647"
                                 z3="0.851141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-1.846432"
                                 y3="-1.320393"
                                 z3="1.111288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="3.446075"
                                 y3="-1.130058"
                                 z3="1.461252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="4.066948"
                                 y3="0.722064"
                                 z3="-0.854689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="1.843739"
                                 y3="-1.320937"
                                 z3="-1.108381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.135193"
                                 y3="1.636292"
                                 z3="0.424159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.135407"
                                 y3="1.636607"
                                 z3="-0.423422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.713727"
                                 y3="0.84107"
                                 z3="-0.660163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.715677"
                                 y3="0.842506"
                                 z3="0.660866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.000137"
                                 y3="2.439809"
                                 z3="0.000618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.704132"
                                 y3="-0.150742"
                                 z3="-0.051063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.704366"
                                 y3="-0.150584"
                                 z3="0.051061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.928073"
                                 y3="0.27581"
                                 z3="-1.198156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.260776"
                                 y3="1.490848"
                                 z3="-1.373189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.930857"
                                 y3="0.278359"
                                 z3="1.201234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.264414"
                                 y3="1.492975"
                                 z3="1.37189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.233071"
                                 y3="3.058252"
                                 z3="-0.885059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.233187"
                                 y3="3.057884"
                                 z3="0.886603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                        </bondArray>
                        <formula concise="C5H6Cl6O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">304.77029999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H6Cl6O2/c6-4(7,8)1-12-3-13-2-5(9,10)11/h1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,13,1,2,3,4,5,6,7,8/E:(1,2)(4,5)(6,7,8,9,10,11)(12,13)/rA:19ClClClClClClOOCCCCCHHHHHH/rB:;;;;;;;s7;s8;s7s8;s1s2s3s9;s4s5s6s10;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6680926 0.1782298 0.1701512</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6555 NPrTT= 29688 LenC2= 5329 LenP2D= 15500.</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= 190 RedAO= T EigKep= 5.67D-03 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 176 176 176 176 176 MxSgAt= 19 MxSgA2= 19.</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">-3103.79620739228</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3103.23325648601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.562950906276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3103.88660796945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.653351483443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3103.89987188130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013263911854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3103.95416977626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054297894961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3103.95638145841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002211682146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3103.95753583268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001154374267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3103.95756358350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027750824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3103.95756723268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003649184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3103.95770487346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000137640771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3103.95770528139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000407930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3103.95770507562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000205767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3103.95770545589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000380272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3103.95770546025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3103.95770546068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3103.95770546067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3103.95770546065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</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">-3103.95770546</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.094720098392e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.047526231777e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.720950899060e+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=168242897.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129472 IEndB=      129472 NGot=   939524096 MDV=   774765040</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765040 LenY=   774728499</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=  18145 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=    19.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     20 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=1111111111111111111</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= 939523712 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=168119511.</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= 18145 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 0 Test12= 1.45D-14 1.67D-09 XBig12= 1.58D+02 3.41D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 57 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 1 Test12= 1.45D-14 1.67D-09 XBig12= 3.55D+01 8.61D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 2 Test12= 1.45D-14 1.67D-09 XBig12= 4.61D-01 1.54D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 3 Test12= 1.45D-14 1.67D-09 XBig12= 1.21D-03 3.87D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 4 Test12= 1.45D-14 1.67D-09 XBig12= 4.45D-07 6.37D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 1.45D-14 1.67D-09 XBig12= 5.10D-11 7.60D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.45D-14 1.67D-09 XBig12= 1.21D-14 1.12D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 297 with 60 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 118.41 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">134.147 -0.009 110.348 10.864 -0.009 110.726</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">202.801 -0.021 189.852 23.279 -0.027 215.531</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">PT791S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-20T16:30:42.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-100.73298 -100.73294 -100.73098 -100.73093 -100.72947 -100.72944 -18.80908 -18.80904 -10.08981 -10.08977 -10.02418 -9.99638 -9.99632 -9.21168 -9.21164 -9.20965 -9.20960 -9.20819 -9.20815 -7.03821 -7.03817 -7.03628 -7.03623 -7.03491 -7.03487 -7.02339 -7.02335 -7.02330 -7.02326 -7.02130 -7.02124 -7.02124 -7.02119 -7.01988 -7.01984 -7.01960 -7.01957 -1.00962 -0.95849 -0.86876 -0.86498 -0.77295 -0.77272 -0.77165 -0.77131 -0.71968 -0.69383 -0.61765 -0.56368 -0.55022 -0.50487 -0.48894 -0.47773 -0.46624 -0.46118 -0.43759 -0.42200 -0.41991 -0.40817 -0.39611 -0.39154 -0.34774 -0.31452 -0.31394 -0.31296 -0.31218 -0.30015 -0.29679 -0.29321 -0.28795 -0.28700 -0.28575 -0.28449 -0.27444 -0.27373 -0.26252 -0.25640</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="113">-0.09900 -0.09878 -0.06172 -0.06080 -0.04607 -0.04597 0.04838 0.04887 0.07196 0.09352 0.09585 0.09819 0.10809 0.12793 0.15735 0.16745 0.17227 0.18268 0.24082 0.24980 0.27065 0.27243 0.29341 0.30350 0.31585 0.32210 0.33073 0.33773 0.34400 0.35722 0.38260 0.41038 0.44934 0.50438 0.54638 0.55312 0.57067 0.58024 0.58091 0.58629 0.61080 0.63787 0.64882 0.65383 0.66476 0.67501 0.67993 0.69886 0.70675 0.70953 0.71417 0.72168 0.73370 0.74992 0.79445 0.81761 0.83047 0.87275 0.89056 0.89682 0.91015 0.92213 0.93905 0.94601 0.96287 1.00221 1.01365 1.07248 1.10785 1.12879 1.12977 1.13989 1.17903 1.26884 1.64639 1.70451 5.83530 5.84082 5.84363 5.84603 5.85954 5.86276 5.86602 5.86637 5.88067 5.88397 5.88478 5.88987 5.89046 5.89171 5.89294 5.89562 5.89611 5.90580 8.54244 8.55647 8.68469 8.68734 8.70467 8.70852 22.38591 22.41020 22.44557 22.51376 22.53960 41.47177 41.49500 217.41100 217.42865 217.56415 217.56654 217.58823 217.59266</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="19">Cl Cl Cl Cl Cl Cl O O C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="19">0.093812 0.114741 0.101489 0.093857 0.114818 0.101519 -0.245363 -0.245389 -0.100500 -0.100697 -0.200455 -0.611167 -0.611097 0.271112 0.251007 0.271100 0.251104 0.225067 0.225044</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">Cl Cl Cl Cl Cl Cl O O C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">0.093812 0.114741 0.101489 0.093857 0.114818 0.101519 -0.245363 -0.245389 0.421619 0.421506 0.249656 -0.611167 -0.611097</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.31344587e-03 1.08148488e+00 6.80760064e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.34147171e+02 -9.46510418e-03 1.10347652e+02 1.08644878e+01 -8.83868053e-03 1.10726119e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.2331 -5.2052 -0.0025 0.0012 0.0016 10.1896 13.0837 18.0397 22.7012</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="51">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="51">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="51">10.5806 17.9348 22.6943 51.2409 89.2842 108.6409 143.9116 180.0550 211.7469 225.3437 231.8627 236.7372 237.9174 280.7424 317.2005 330.2806 335.6025 349.1133 358.3347 371.7829 493.7694 557.4509 600.2954 639.6325 647.1833 724.2888 736.3131 892.7774 893.1748 959.1408 1033.9387 1035.2331 1048.2748 1091.8963 1100.5282 1126.1104 1222.2851 1222.8947 1242.8030 1360.8341 1369.7815 1378.7916 1449.5158 1454.7094 1456.1624 2980.6643 2981.3100 3003.0513 3051.6362 3053.1175 3083.3840</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="51">13.3317 21.2730 28.4527 12.3785 13.6681 12.6730 7.1703 11.4237 10.4784 14.5133 15.1579 7.9942 10.4044 5.7655 8.6008 2.9580 3.4212 4.0966 12.3023 8.5209 8.3413 4.9151 6.0011 5.3460 5.6668 11.0789 9.8632 6.8670 5.8158 7.1088 1.7528 1.8621 5.8474 3.7286 5.6195 2.1869 1.0734 1.0696 1.0930 1.1911 1.2979 1.2454 1.0763 1.0832 1.0733 1.0562 1.0564 1.0534 1.1056 1.1060 1.1145</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="51">0.0009 0.0040 0.0086 0.0191 0.0642 0.0881 0.0875 0.2182 0.2768 0.4342 0.4801 0.2640 0.3470 0.2677 0.5099 0.1901 0.2270 0.2942 0.9307 0.6939 1.1982 0.8999 1.2741 1.2887 1.3984 3.4243 3.1506 3.2248 2.7336 3.8531 1.1040 1.1758 3.7859 2.6191 4.0101 1.6340 0.9448 0.9424 0.9946 1.2996 1.4348 1.3950 1.3324 1.3506 1.3409 5.5286 5.5320 5.5971 6.0664 6.0745 6.2430</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="51">1.0117 0.1760 0.1178 0.0821 0.3113 0.1980 0.4755 8.0294 0.2563 0.1991 0.7854 4.5799 0.6225 15.5634 3.8424 9.4061 0.7873 0.4243 0.0578 8.9829 19.3952 68.8191 0.0029 175.8922 124.0647 232.7830 24.3215 9.2078 82.3282 421.9336 20.6922 3.5153 137.0048 60.4235 4.3960 13.6456 11.8157 19.6529 0.0032 6.6706 0.1155 10.1398 11.2787 1.7087 3.0791 48.7397 4.9145 65.7996 1.2300 8.3013 18.4009</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="19">17 17 17 17 17 17 8 8 6 6 6 6 6 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2907">-0.16 0.03 0.08 0.06 -0.05 0.21 0.19 0.05 -0.13 -0.16 -0.03 0.08 0.06 0.06 0.21 0.19 -0.05 -0.13 -0.07 0.13 -0.16 -0.07 -0.13 -0.16 -0.14 0.10 -0.10 -0.15 -0.10 -0.10 0.00 0.00 -0.23 -0.02 0.03 0.01 -0.02 -0.03 0.01 -0.17 0.14 -0.19 -0.27 0.07 -0.03 -0.18 -0.15 -0.20 -0.27 -0.07 -0.03 0.05 -0.05 -0.27 0.05 0.05 -0.27 0.22 0.00 -0.05 0.11 -0.21 0.08 0.36 0.04 -0.14 -0.22 0.00 0.05 -0.11 -0.21 -0.08 -0.36 0.04 0.14 -0.01 0.17 -0.02 0.01 0.17 0.02 0.02 0.15 -0.03 -0.03 0.15 0.03 0.00 0.17 0.00 0.17 0.00 -0.03 -0.17 0.00 0.03 0.06 0.27 -0.09 -0.09 0.13 0.03 -0.07 0.27 0.09 0.09 0.12 -0.03 0.02 0.17 -0.01 -0.02 0.17 0.00 0.29 -0.28 0.15 -0.07 0.04 -0.20 0.03 0.22 0.35 -0.28 -0.28 -0.16 0.06 0.04 0.19 -0.03 0.22 -0.35 0.00 0.07 -0.01 0.00 0.07 0.01 0.08 -0.05 0.03 -0.08 -0.05 -0.03 0.00 0.07 0.00 0.08 -0.01 0.08 -0.08 -0.01 -0.08 0.13 -0.07 0.13 0.11 -0.13 -0.07 -0.13 -0.07 -0.13 -0.10 -0.13 0.07 0.01 0.07 0.00 -0.01 0.07 0.01 0.17 0.03 -0.04 -0.17 -0.08 -0.05 0.09 0.21 0.03 0.17 -0.03 -0.04 -0.17 0.08 -0.05 0.09 -0.21 0.03 -0.11 0.19 0.06 -0.11 -0.19 0.06 -0.11 0.22 0.04 -0.11 -0.22 0.04 0.05 0.00 0.10 -0.01 0.10 0.00 -0.01 -0.10 0.00 -0.09 0.31 -0.03 -0.18 0.23 0.10 -0.09 -0.31 -0.03 -0.18 -0.23 0.10 0.16 0.07 0.12 0.16 -0.07 0.12 -0.11 -0.11 0.07 0.25 0.19 -0.06 0.10 -0.01 -0.07 0.11 -0.11 -0.07 -0.25 0.19 0.06 -0.10 -0.01 0.07 -0.05 -0.02 -0.17 0.05 -0.01 0.17 0.12 -0.12 -0.18 -0.12 -0.12 0.18 0.00 -0.02 0.00 0.08 -0.03 -0.09 -0.08 -0.03 0.10 0.18 -0.17 -0.03 0.17 -0.21 -0.30 -0.18 -0.17 0.03 -0.17 -0.21 0.30 0.13 -0.01 -0.04 -0.13 -0.01 0.03 0.18 0.12 -0.06 0.17 0.07 0.03 -0.09 -0.18 0.08 -0.18 0.12 0.06 -0.17 0.07 -0.03 0.09 -0.18 -0.08 0.07 0.03 0.12 -0.07 0.03 -0.12 0.19 -0.08 0.14 -0.20 -0.08 -0.14 0.00 0.07 0.00 0.12 -0.02 0.07 -0.12 -0.02 -0.07 0.25 -0.11 0.26 0.28 -0.14 0.02 -0.25 -0.11 -0.26 -0.28 -0.14 -0.02 -0.11 0.07 0.03 0.11 0.07 -0.03 0.09 0.09 -0.06 -0.02 -0.07 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               <property>
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                  <bond atomRefs2="a11 a18" order="S"/>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H6Cl6O2/c6-4(7,8)1-12-3-13-2-5(9,10)11/h1-3H2">
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               </formula>
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         </module>
      </module>
   </module>
</module>
