<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000012463</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="1.5797"
                        y3="2.1832"
                        z3="0.0001"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.5794"
                        y3="2.1831"
                        z3="-0.0001"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="3.1234"
                        y3="-0.6083"
                        z3="0.0001"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-3.1235"
                        y3="-0.6079"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.6975"
                        y3="0.6831"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.6975"
                        y3="0.6831"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.3948"
                        y3="-0.5250"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.3948"
                        y3="-0.5251"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.6973"
                        y3="-1.7330"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.6975"
                        y3="-1.7331"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.2239"
                        y3="-2.6842"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.2241"
                        y3="-2.6842"
                        z3="0.0001"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
               </bondArray>
               <formula concise="C 6 H 2 Cl 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">213.87619999999993</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/C6H2Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClClClClC3C3C3C3C3C3HH/rB:;;;s1;s2s5;s3s5;s4s6;s7;s8s9;s9;s10;/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-4083.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=000012463.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000012463</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">35 35 35 35 12 12 12 12 12 12 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="12">34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">3 3 3 3 0 0 0 0 0 0 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="12">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="12">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="12">1 2 3 4 5 5 6 7 8 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="12">5 6 7 8 6 7 8 9 10 10 11 12</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="12">1.7403 1.74 1.7306 1.7307 1.395 1.3949 1.395 1.3949 1.3948 1.3948 1.0872 1.0872</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="12">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="18">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 1 6 2 2 5 3 3 5 4 4 6 7 7 10 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="18">6 7 7 5 8 8 5 9 9 6 10 10 10 11 11 9 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="18">120.4595 119.5475 119.993 120.4527 119.5564 119.9909 122.7519 117.2433 120.0048 122.7332 117.2528 120.014 120.0063 121.0282 118.9655 119.9909 121.0328 118.9763</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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 7 7 1 1 6 6 2 2 5 5 3 3 5 5 4 4 6 6 7 7 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="24">6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="24">2 8 2 8 3 9 3 9 4 10 4 10 10 11 10 11 9 12 9 12 8 12 8 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="24">0.0163 -179.9923 -179.9961 -0.0047 0.0003 179.9924 -179.9874 0.0047 -0.0077 -179.999 -179.9992 0.0095 179.9831 -0.0013 -0.0095 -179.9939 179.994 0.0083 -0.0142 -179.9999 0.0142 -179.9998 179.9989 -0.0151</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">64</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">12</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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= 3240 NPrTT= 15090 LenC2= 2810 LenP2D= 9070.</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= 136 RedAO= T EigKep= 4.46D-04 NBF= 136</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136</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 3 out of a maximum of 64</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="30">0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.15356 0.16000 0.19349 0.22487 0.25000 0.25000 0.25000 0.25059 0.25528 0.27405 0.31460 0.32230 0.32441 0.35138 0.35242 0.42638 0.42646 0.46468 0.46477 0.46765 0.51785</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="5">RFO step: Lambda=-2.66697351D-05 EMin= 2.15501320D-02</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">0.00205640 0.00000516 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000318 0.00000016 0.00000016</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="54">3.39950 3.39942 3.40499 3.40503 2.68275 2.67574 2.67575 2.66452 2.66451 2.66042 2.06621 2.06621 2.09599 2.09990 2.08729 2.09602 2.09993 2.08723 2.11093 2.07084 2.10142 2.11090 2.07083 2.10145 2.09449 2.08970 2.09899 2.09449 2.08971 2.09899 -0.00004 3.14158 3.14159 0.00002 -0.00001 -3.14157 3.14155 -0.00001 0.00001 3.14157 3.14158 -0.00004 -3.14154 0.00001 0.00003 3.14158 -3.14157 -0.00001 0.00005 -3.14158 -0.00005 3.14158 3.14159 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="54">0.00005 0.00006 0.00147 0.00146 -0.00044 -0.00115 -0.00115 -0.00091 -0.00091 0.00024 -0.00029 -0.00029 0.00038 -0.00003 -0.00035 0.00037 -0.00003 -0.00034 -0.00029 -0.00060 0.00089 -0.00029 -0.00060 0.00089 -0.00054 0.00012 0.00042 -0.00054 0.00012 0.00042 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="54">0.00439 0.00441 0.00577 0.00576 -0.00122 -0.00081 -0.00082 -0.00085 -0.00085 -0.00032 0.00023 0.00023 -0.00068 0.00155 -0.00087 -0.00068 0.00154 -0.00086 -0.00225 0.00031 0.00193 -0.00223 0.00031 0.00192 -0.00107 -0.00089 0.00195 -0.00106 -0.00089 0.00195 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="54">-0.00232 -0.00229 0.00196 0.00194 0.00029 -0.00190 -0.00189 -0.00125 -0.00125 0.00124 -0.00104 -0.00105 0.00241 -0.00119 -0.00122 0.00240 -0.00121 -0.00119 0.00011 -0.00288 0.00277 0.00012 -0.00288 0.00276 -0.00155 0.00054 0.00101 -0.00156 0.00054 0.00102 0.00006 0.00003 0.00000 -0.00003 0.00001 -0.00004 0.00007 0.00002 -0.00002 0.00003 0.00001 0.00006 -0.00009 -0.00002 -0.00004 0.00003 -0.00003 0.00002 -0.00008 -0.00003 0.00007 0.00002 0.00000 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="54">0.00207 0.00212 0.00773 0.00770 -0.00094 -0.00271 -0.00271 -0.00210 -0.00210 0.00092 -0.00082 -0.00082 0.00173 0.00036 -0.00209 0.00172 0.00033 -0.00205 -0.00213 -0.00257 0.00470 -0.00211 -0.00257 0.00468 -0.00262 -0.00035 0.00297 -0.00262 -0.00035 0.00297 0.00003 0.00002 -0.00001 -0.00002 0.00001 -0.00003 0.00005 0.00001 0.00000 0.00003 0.00001 0.00004 -0.00006 -0.00002 -0.00002 0.00002 -0.00002 0.00001 -0.00005 -0.00003 0.00004 0.00002 0.00000 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="54">3.40157 3.40154 3.41272 3.41274 2.68181 2.67303 2.67304 2.66242 2.66242 2.66134 2.06539 2.06540 2.09772 2.10026 2.08520 2.09774 2.10027 2.08518 2.10880 2.06827 2.10612 2.10879 2.06826 2.10613 2.09187 2.08936 2.10196 2.09187 2.08936 2.10196 -0.00001 -3.14159 3.14158 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14158 3.14159 0.00000 3.14159 -0.00001 0.00001 -3.14159 -3.14158 0.00000 0.00000 3.14158 0.00000 -3.14159 -3.14159 0.00001</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">0.001469 0.000490 0.006636 0.002056</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.680269e-05</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="12">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="12">1 2 3 4 5 5 6 7 8 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="12">5 6 7 8 6 7 8 9 10 10 11 12</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="12">1.7989 1.7989 1.8018 1.8019 1.4196 1.4159 1.4159 1.41 1.41 1.4078 1.0934 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="12">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0015|-DE/DX =    0.0015|-DE/DX =   -0.0004|-DE/DX =   -0.0012|-DE/DX =   -0.0012|-DE/DX =   -0.0009|-DE/DX =   -0.0009|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0003</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="18">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 1 6 2 2 5 3 3 5 4 4 6 7 7 10 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="18">6 7 7 5 8 8 5 9 9 6 10 10 10 11 11 9 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="18">120.0915 120.3153 119.5931 120.093 120.3174 119.5896 120.9474 118.6502 120.4023 120.9459 118.65 120.4041 120.0054 119.7312 120.2634 120.0054 119.7314 120.2632</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-DE/DX =    0.0004|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0004|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0006|-DE/DX =    0.0009|-DE/DX =   -0.0003|-DE/DX =   -0.0006|-DE/DX =    0.0009|-DE/DX =   -0.0005|-DE/DX =    0.0001|-DE/DX =    0.0004|-DE/DX =   -0.0005|-DE/DX =    0.0001|-DE/DX =    0.0004</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 7 7 1 1 6 6 2 2 5 5 3 3 5 5 4 4 6 6 7 7 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="23">6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="23">2 8 2 8 3 9 3 9 4 10 4 10 10 11 10 11 9 12 9 12 8 12 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="23">-0.0022 -180.001 180.0 0.0012 -0.0003 180.0014 -180.0024 -0.0007 0.0005 -180.0011 179.9993 -0.0023 180.0031 0.0006 0.0015 -180.001 -179.9985 -0.0006 0.0031 180.001 -0.0026 -180.0005 -180.0001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.5797"
                                 y3="2.1832"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.5794"
                                 y3="2.1831"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="3.1234"
                                 y3="-0.6083"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-3.1235"
                                 y3="-0.6079"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.6975"
                                 y3="0.6831"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.6975"
                                 y3="0.6831"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.3948"
                                 y3="-0.5250"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.3948"
                                 y3="-0.5251"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.6973"
                                 y3="-1.7330"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.6975"
                                 y3="-1.7331"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.2239"
                                 y3="-2.6842"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.2241"
                                 y3="-2.6842"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 2 Cl 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">213.87619999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H2Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClClClClC3C3C3C3C3C3HH/rB:;;;s1;s2s5;s3s5;s4s6;s7;s8s9;s9;s10;/rC:;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="78">0.000000 3.159100 0.000000 3.189903 5.468843 0.000000 5.469034 3.189659 6.246900 0.000000 1.740281 2.726586 2.748218 4.033202 0.000000 2.726892 1.740042 4.033236 2.748119 1.395000 0.000000 2.714505 4.022396 1.730606 4.519060 1.394895 2.416035 0.000000 4.022753 2.714484 4.518966 1.730682 2.416085 1.394982 2.789600 0.000000 4.014381 4.529813 2.674119 3.983009 2.416100 2.789804 1.394909 2.415762 0.000000 4.530237 4.014271 3.983020 2.674238 2.789991 2.416200 2.416035 1.394809 1.394800 0.000000 4.880387 5.616859 2.813798 4.817770 3.408197 3.876917 2.165953 3.394010 1.087239 2.143914 0.000000 5.617195 4.880251 4.817688 2.814026 3.877016 3.408228 3.394228 2.165837 2.143959 1.087152 2.448000 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1416782 0.5434995 0.3682113</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-9.99842 -9.99208 -9.99205 -9.94384 -9.94348 -9.21195 -9.21190 -9.21039 -9.21036 -7.03799 -7.03797 -7.03618 -7.03616 -7.02380 -7.02379 -7.02275 -7.02273 -7.02223 -7.02221 -7.02137 -7.02136 -0.88933 -0.85100 -0.82922 -0.80294 -0.77806 -0.69917 -0.67813 -0.58819 -0.57430 -0.49358 -0.48881 -0.44584 -0.42637 -0.42498 -0.41830 -0.37818 -0.37565 -0.36074 -0.33814 -0.31047 -0.30913 -0.30303 -0.29202 -0.28817 -0.27359 -0.24397 -0.23245</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="83">-0.07357 -0.07095 -0.06262 -0.00312 0.03252 0.03632 0.06658 0.10849 0.13778 0.17630 0.18547 0.19987 0.24159 0.24206 0.30822 0.31763 0.32179 0.32181 0.34011 0.34085 0.35445 0.36862 0.37281 0.37346 0.38930 0.40256 0.41537 0.48007 0.48842 0.50124 0.50822 0.50911 0.59123 0.59411 0.61602 0.62588 0.64039 0.66237 0.67010 0.69615 0.69766 0.71925 0.73533 0.75126 0.77201 0.86060 0.87296 0.91834 0.94389 0.94747 1.02453 1.02558 1.12909 1.13058 1.19125 1.21157 1.38454 5.81578 5.81834 5.84579 5.85382 5.85442 5.86508 5.87851 5.88130 5.89324 5.90442 5.90822 5.97616 8.64153 8.84983 8.90305 8.96470 22.19448 22.51189 22.52422 22.61342 22.64212 22.76447 217.53045 217.76854 217.82855 217.88928</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="136">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="136">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="136">-100.73165 -100.73164 -100.72974 -100.72973 -9.99877 -9.99842 -9.99208 -9.99205 -9.94384 -9.94348 -9.21195 -9.21190 -9.21039 -9.21036 -7.03799 -7.03797 -7.03618 -7.03616 -7.02380 -7.02379 -7.02275 -7.02273 -7.02223 -7.02221 -7.02137 -7.02136 -0.88933 -0.85100 -0.82922 -0.80294 -0.77806 -0.69917 -0.67813 -0.58819 -0.57430 -0.49358 -0.48881 -0.44584 -0.42637 -0.42498 -0.41830 -0.37818 -0.37565 -0.36074 -0.33814 -0.31047 -0.30913 -0.30303 -0.29202 -0.28817 -0.27359 -0.24397 -0.23245 -0.07357 -0.07095 -0.06262 -0.00312 0.03252 0.03632 0.06658 0.10849 0.13778 0.17630 0.18547 0.19987 0.24159 0.24206 0.30822 0.31763 0.32179 0.32181 0.34011 0.34085 0.35445 0.36862 0.37281 0.37346 0.38930 0.40256 0.41537 0.48007 0.48842 0.50124 0.50822 0.50911 0.59123 0.59411 0.61602 0.62588 0.64039 0.66237 0.67010 0.69615 0.69766 0.71925 0.73533 0.75126 0.77201 0.86060 0.87296 0.91834 0.94389 0.94747 1.02453 1.02558 1.12909 1.13058 1.19125 1.21157 1.38454 5.81578 5.81834 5.84579 5.85382 5.85442 5.86508 5.87851 5.88130 5.89324 5.90442 5.90822 5.97616 8.64153 8.84983 8.90305 8.96470 22.19448 22.51189 22.52422 22.61342 22.64212 22.76447 217.53045 217.76854 217.82855 217.88928</array>
                     <matrix cols="136"
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2.12084 1.40819 -3.26238 -0.03187 0.00020 0.00000 -0.03938 -0.03926 0.00008 -0.01991 0.00002 0.03098 -0.10842 -0.06206 0.04621 -0.24508 -0.11177 -0.14273 0.05435 -0.06618 -0.10574 -0.13727 -0.05329 -0.01273 -0.07147 -0.05176 -0.02259 -0.03011 0.00746</matrix>
                     <list dictRef="x:label">
                        <scalar dataType="xsd:string" dictRef="x:label">1   Cl 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">5S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2   Cl 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">5S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3   Cl 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">5S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4   Cl 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">5S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5   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">6   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">7   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">8   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">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  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="136">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="136">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="136">0.74384 1.22401 0.97481 1.00945 1.09562 0.91553 1.79836 1.78744 1.80227 0.22712 0.22809 0.22742 0.87426 0.73428 0.91671 0.81278 0.61168 0.94890 0.74384 1.22401 0.97481 1.00944 1.09562 0.91551 1.79836 1.78744 1.80227 0.22712 0.22809 0.22742 0.87434 0.73429 0.91671 0.81277 0.61152 0.94884 0.74383 1.22402 0.97461 1.00967 1.09298 0.91874 1.78213 1.80396 1.80235 0.22843 0.22667 0.22746 0.66760 0.94544 0.91716 0.50560 0.92987 0.95350 0.74383 1.22402 0.97461 1.00967 1.09297 0.91877 1.78213 1.80396 1.80235 0.22843 0.22667 0.22746 0.66757 0.94544 0.91716 0.50563 0.92992 0.95352 1.17430 0.81392 0.73924 0.63474 0.90301 0.83858 0.87051 -0.10564 -0.05541 0.23673 1.17430 0.81392 0.73925 0.63467 0.90303 0.83865 0.87053 -0.10546 -0.05544 0.23675 1.17432 0.81395 0.74668 0.61312 0.80488 0.94953 0.85594 -0.04990 -0.01788 0.24368 1.17432 0.81395 0.74668 0.61314 0.80482 0.94953 0.85594 -0.04993 -0.01789 0.24368 1.17435 0.81409 0.75585 0.49183 0.92476 0.93248 0.77632 0.02283 0.08519 0.22105 1.17435 0.81409 0.75586 0.49177 0.92478 0.93253 0.77633 0.02292 0.08530 0.22103 0.51273 0.21753 0.51276 0.21744</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0001 -2.1925 0.0001</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1925</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.6338 -78.8195 -85.4907</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0006 0.0002 -0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.6525 5.1618 -1.5093 -0.0006 0.0002 -0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0019 -74.2656 -0.0040 -0.0053 -20.0911 0.0000 -0.0015 -17.0949 -0.0003 0.0007</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2079.9056 -1057.0263 -91.9331 -0.0099 -0.0019 0.0067 0.0040 -0.0051 0.0052 -522.8548 -372.3019 -212.4649 0.0008 0.0011 0.0001</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="1.611881"
                                 y3="2.24198"
                                 z3="-0.000048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.611699"
                                 y3="2.242099"
                                 z3="-0.000019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="3.210354"
                                 y3="-0.588418"
                                 z3="-0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-3.21041"
                                 y3="-0.588174"
                                 z3="0.000027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.70984"
                                 y3="0.685544"
                                 z3="0.000011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.709809"
                                 y3="0.685622"
                                 z3="-0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.409017"
                                 y3="-0.545733"
                                 z3="0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.409047"
                                 y3="-0.545624"
                                 z3="0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.703853"
                                 y3="-1.766736"
                                 z3="0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.70398"
                                 y3="-1.76668"
                                 z3="0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.254858"
                                 y3="-2.711139"
                                 z3="0.000035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.255058"
                                 y3="-2.711043"
                                 z3="0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 2 Cl 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">213.87619999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H2Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClClClClC3C3C3C3C3C3HH/rB:;;;s1;s2s5;s3s5;s4s6;s7;s8s9;s9;s10;/rC:;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="78">0.000000 3.223581 0.000000 3.250580 5.591424 0.000000 5.591446 3.250587 6.420764 0.000000 1.798936 2.795068 2.806341 4.121979 0.000000 2.795084 1.798896 4.121996 2.806343 1.419648 0.000000 2.795084 4.110563 1.801842 4.619622 1.415942 2.450644 0.000000 4.110565 2.795078 4.619599 1.801865 2.450603 1.415945 2.818064 0.000000 4.110270 4.629528 2.769654 4.087843 2.452287 2.830635 1.410002 2.440381 0.000000 4.629532 4.110262 4.087825 2.769669 2.830599 2.452309 2.440383 1.409999 1.407833 0.000000 4.965970 5.722911 2.886158 4.944249 3.440131 3.924016 2.170887 3.433052 1.093391 2.174638 0.000000 5.722917 4.965964 4.944233 2.886169 3.923981 3.440150 3.433055 2.170887 2.174637 1.093393 2.509916 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0980599 0.5171105 0.3515532</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= 130 130 130 130 130 MxSgAt= 12 MxSgA2= 12.</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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= 3240 NPrTT= 15090 LenC2= 2796 LenP2D= 8964.</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= 136 RedAO= T EigKep= 5.15D-04 NBF= 136</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136</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= 128 128 128 128 128 MxSgAt= 12 MxSgA2= 12.</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">-2069.24846156706</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.24658669507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001874871996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.35893078691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112344091848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.35989934395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000968557033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.39782061870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037921274749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.39923364045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001413021751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.39925537695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021736499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.39925662850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001251554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.39947700538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000220376882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.39947740607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000400685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.39947738812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000017950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.39947741495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.39947741929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.39947741942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.39947741948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.39947741947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2069.39947742</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">2.063864259487e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.600666656895e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.619878069762e+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=44759888.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       75694 IEndB=       75694 NGot=   939524096 MDV=   896049817</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   896049817 LenY=   896030880</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=   9316 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">-4.91078310e-05 -8.62602302e-01 4.47991662e-05</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="12">17 17 17 17 6 6 6 6 6 6 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014413012 0.025916945 -0.000001800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014481961 0.026010989 0.000001581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036465568 0.001803362 -0.000001423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036434822 0.001788501 0.000000339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002728200 -0.006288435 0.000012586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002671968 -0.006405994 -0.000017273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016480268 -0.009947600 -0.000003517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016402119 -0.009796903 0.000016049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003283301 -0.009459095 0.000020103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003360743 -0.009406676 -0.000026612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004249877 -0.002080986 -0.000004446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004267198 -0.002134109 0.000004412</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.036465568</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012366313</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">-2069.40962884196</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.40983035917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000201517209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.40977675376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000053605408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.40986176622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085012459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.40986357343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001807214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.40986403244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000459005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.40986404277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.40986404467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.40986404497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.40986404498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-2069.40986404</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.063133113331e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.561268088382e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.600632312260e+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=44759888.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       75694 IEndB=       75694 NGot=   939524096 MDV=   896049817</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   896049817 LenY=   896030880</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=   9316 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="136">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="136">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="136">-100.732757 -100.732752 -100.730660 -100.730658 -10.010342 -10.010063 -10.004088 -10.004056 -9.955174 -9.954855 -9.211607 -9.211561 -9.209628 -9.209611 -7.038112 -7.038105 -7.035882 -7.035879 -7.023496 -7.023489 -7.022537 -7.022524 -7.021518 -7.021515 -7.020842 -7.020839 -0.873579 -0.831931 -0.813606 -0.789584 -0.773145 -0.701551 -0.683269 -0.588697 -0.573094 -0.490563 -0.483084 -0.442887 -0.424176 -0.421750 -0.409648 -0.376117 -0.375131 -0.351395 -0.332138 -0.308742 -0.305954 -0.303400 -0.292634 -0.288347 -0.273120 -0.248502 -0.239055 -0.089038 -0.082756 -0.080144 -0.036603 -0.001513 0.003331 0.053158 0.103354 0.127215 0.176365 0.178445 0.192391 0.231870 0.240314 0.306717 0.314734 0.314745 0.318002 0.330893 0.344385 0.350619 0.358570 0.360685 0.369498 0.385557 0.402638 0.406060 0.478782 0.482806 0.490527 0.492316 0.509423 0.567121 0.595454 0.616966 0.616983 0.641591 0.653925 0.667103 0.692842 0.698535 0.716206 0.741747 0.744156 0.766094 0.851274 0.865921 0.904044 0.927900 0.936197 0.996386 1.010359 1.119220 1.123091 1.184203 1.204224 1.366956 5.810639 5.819050 5.844754 5.851021 5.852694 5.863540 5.879312 5.880737 5.890644 5.902556 5.908256 5.973205 8.613059 8.803081 8.869754 8.932198 22.185309 22.492661 22.513503 22.593143 22.619900 22.732815 217.494285 217.708601 217.784902 217.847841</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="136">137.016827 137.016844 137.016842 137.016846 15.956340 15.955439 15.954371 15.957791 15.954931 15.954937 21.398395 21.398345 21.398182 21.398155 20.478343 20.478372 20.478478 20.478480 20.497973 20.498043 20.498613 20.498831 20.497833 20.497837 20.498220 20.498230 1.907222 2.440809 2.548715 3.042766 2.462423 2.165842 2.415710 1.777861 1.945630 1.683431 1.461814 2.109369 1.805497 2.119883 1.128199 2.055976 1.728804 1.650917 1.761903 2.255701 2.345952 2.321852 2.090142 2.496386 2.680398 1.886011 1.983848 2.716825 1.623155 1.741096 2.831718 3.137343 2.830625 1.945974 1.312357 1.399732 1.213452 1.210075 1.379679 1.565277 1.287746 1.387801 2.100566 1.473527 2.287364 1.515141 1.570278 1.707869 2.618426 2.322852 1.537391 1.573331 1.803959 2.317314 2.692877 2.608767 3.007437 1.649828 2.242526 2.975527 3.038786 3.245888 3.222523 3.017918 3.209565 3.198128 3.215940 2.728212 3.177804 2.778844 2.780310 2.989745 2.928962 3.336653 3.095574 3.200960 2.966407 2.908816 3.143636 3.845033 3.038049 3.717407 3.973825 3.211533 16.523472 16.520263 16.516838 16.523297 16.571899 16.514284 16.512647 16.577964 16.566972 16.591437 16.533028 16.502129 34.779212 34.870862 34.911206 34.928454 57.408011 57.407045 57.407333 57.394253 57.394333 57.383149 561.716445 561.950495 562.034225 562.103282</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.063133113331D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT188.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-22T09:36:36.000+02:00</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">Cl Cl Cl Cl C C C C C C H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">0.067441 0.067601 0.045974 0.045888 -0.049984 -0.050196 -0.134314 -0.134246 -0.198746 -0.198955 0.269734 0.269803</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="48">-10.01006 -10.00409 -10.00406 -9.95517 -9.95485 -9.21161 -9.21156 -9.20963 -9.20961 -7.03811 -7.03810 -7.03588 -7.03588 -7.02350 -7.02349 -7.02254 -7.02252 -7.02152 -7.02152 -7.02084 -7.02084 -0.87358 -0.83193 -0.81361 -0.78958 -0.77314 -0.70155 -0.68327 -0.58870 -0.57309 -0.49056 -0.48308 -0.44289 -0.42418 -0.42175 -0.40965 -0.37612 -0.37513 -0.35139 -0.33214 -0.30874 -0.30595 -0.30340 -0.29263 -0.28835 -0.27312 -0.24850 -0.23905</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="83">-0.08904 -0.08276 -0.08014 -0.03660 -0.00151 0.00333 0.05316 0.10335 0.12721 0.17637 0.17844 0.19239 0.23187 0.24031 0.30672 0.31473 0.31475 0.31800 0.33089 0.34438 0.35062 0.35857 0.36069 0.36950 0.38556 0.40264 0.40606 0.47878 0.48281 0.49053 0.49232 0.50942 0.56712 0.59545 0.61697 0.61698 0.64159 0.65393 0.66710 0.69284 0.69853 0.71621 0.74175 0.74416 0.76609 0.85127 0.86592 0.90404 0.92790 0.93620 0.99639 1.01036 1.11922 1.12309 1.18420 1.20422 1.36696 5.81064 5.81905 5.84475 5.85102 5.85269 5.86354 5.87931 5.88074 5.89064 5.90256 5.90826 5.97320 8.61306 8.80308 8.86975 8.93220 22.18531 22.49266 22.51350 22.59314 22.61990 22.73281 217.49428 217.70860 217.78490 217.84784</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="136">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="136">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="136">-100.73276 -100.73275 -100.73066 -100.73066 -10.01034 -10.01006 -10.00409 -10.00406 -9.95517 -9.95485 -9.21161 -9.21156 -9.20963 -9.20961 -7.03811 -7.03810 -7.03588 -7.03588 -7.02350 -7.02349 -7.02254 -7.02252 -7.02152 -7.02152 -7.02084 -7.02084 -0.87358 -0.83193 -0.81361 -0.78958 -0.77314 -0.70155 -0.68327 -0.58870 -0.57309 -0.49056 -0.48308 -0.44289 -0.42418 -0.42175 -0.40965 -0.37612 -0.37513 -0.35139 -0.33214 -0.30874 -0.30595 -0.30340 -0.29263 -0.28835 -0.27312 -0.24850 -0.23905 -0.08904 -0.08276 -0.08014 -0.03660 -0.00151 0.00333 0.05316 0.10335 0.12721 0.17637 0.17844 0.19239 0.23187 0.24031 0.30672 0.31473 0.31475 0.31800 0.33089 0.34438 0.35062 0.35857 0.36069 0.36950 0.38556 0.40264 0.40606 0.47878 0.48281 0.49053 0.49232 0.50942 0.56712 0.59545 0.61697 0.61698 0.64159 0.65393 0.66710 0.69284 0.69853 0.71621 0.74175 0.74416 0.76609 0.85127 0.86592 0.90404 0.92790 0.93620 0.99639 1.01036 1.11922 1.12309 1.18420 1.20422 1.36696 5.81064 5.81905 5.84475 5.85102 5.85269 5.86354 5.87931 5.88074 5.89064 5.90256 5.90826 5.97320 8.61306 8.80308 8.86975 8.93220 22.18531 22.49266 22.51350 22.59314 22.61990 22.73281 217.49428 217.70860 217.78490 217.84784</array>
                        <matrix cols="136"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="136">-0.01957 0.39670 0.00005 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.07709 -0.08779 -0.00068 -0.00133 0.00033 -0.00141 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01055 0.01021 0.01577 0.02090 0.00682 0.01357 -0.00623 -0.00828 -0.00561 0.00604 0.00051 -0.00622 -0.00584 -0.00295 0.00000 -0.00109 -0.00213 0.00000 0.00000 -0.00040 0.00000 -0.00098 0.00000 -0.00102 -0.00032 0.00000 0.00000 -0.00579 0.00000 0.00000 0.00245 -0.00781 0.00501 0.00000 0.00031 0.00055 0.00268 -0.00146 0.00568 0.00602 0.00000 0.00000 0.00355 -0.00007 -0.00439 -0.00009 0.00458 0.00219 -0.00083 -0.00084 0.00000 0.00000 0.00187 -0.00934 -0.00366 0.00598 -0.00729 0.00000 0.00769 0.00033 -0.00052 -0.00031 0.00196 0.00026 -0.00194 0.00000 0.00000 0.00255 0.00000 0.00079 0.00079 -0.00024 -0.00055 0.00142 -0.00802 0.01370 0.00852 -0.00293 -0.00209 0.00667 0.01060 0.00927 -0.01719 -0.00579 0.00031 0.00000 0.00000 0.00068 0.00186 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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="136">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="136">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="136">0.74385 1.22399 0.97506 1.00958 1.09806 0.91671 1.79821 1.78639 1.80243 0.22732 0.22843 0.22756 0.86994 0.71734 0.91691 0.82814 0.62607 0.95752 0.74385 1.22399 0.97506 1.00958 1.09806 0.91670 1.79821 1.78639 1.80243 0.22732 0.22843 0.22756 0.86997 0.71733 0.91691 0.82815 0.62603 0.95751 0.74385 1.22400 0.97487 1.00990 1.09467 0.92177 1.78083 1.80391 1.80252 0.22891 0.22688 0.22764 0.64585 0.94210 0.91705 0.53090 0.94470 0.96498 0.74385 1.22400 0.97487 1.00990 1.09467 0.92177 1.78083 1.80391 1.80252 0.22891 0.22688 0.22764 0.64585 0.94210 0.91705 0.53091 0.94471 0.96499 1.17441 0.81396 0.73789 0.66832 0.88247 0.81735 0.85611 -0.10044 -0.05556 0.24022 1.17441 0.81396 0.73789 0.66831 0.88248 0.81736 0.85611 -0.10041 -0.05555 0.24022 1.17444 0.81399 0.74437 0.64768 0.77382 0.93340 0.84398 -0.03787 -0.04514 0.24516 1.17444 0.81399 0.74437 0.64769 0.77381 0.93341 0.84398 -0.03787 -0.04516 0.24516 1.17438 0.81412 0.75635 0.50645 0.91549 0.92798 0.77360 0.02015 0.08838 0.22434 1.17438 0.81412 0.75635 0.50645 0.91549 0.92798 0.77360 0.02018 0.08836 0.22434 0.50874 0.22263 0.50874 0.22263</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">Cl Cl Cl Cl C C C C C C H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">0.046505 0.046537 0.014681 0.014663 -0.034724 -0.034781 -0.093830 -0.093803 -0.201249 -0.201256 0.268629 0.268628</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">-2.93992654e-05 -9.48756114e-01 1.20445087e-06</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">-0.0001 -2.4115 0.0000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4115</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-88.3607 -78.5304 -86.0804</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0001 0.0000 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.0369 5.7934 -1.7565 -0.0001 0.0000 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0009 -79.0450 0.0003 -0.0021 -21.1771 -0.0002 -0.0007 -18.5552 0.0001 -0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2182.7972 -1094.8720 -93.0361 0.0174 0.0060 0.0177 0.0064 0.0073 0.0081 -546.2431 -391.7445 -221.0073 0.0023 0.0021 0.0059</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">-2069.409864</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.443E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">0.001019</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.0013272,4.3072683,-1.3059411,-0.0000677,-0.0000034,-0.0000342</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H2Cl4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0000294 -0.9487561 0.0000012</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="1.61188123"
                        y3="2.24198032"
                        z3="-0.0000482">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000128512 -0.000017205 0.000000678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000134725 -0.000007780 -0.000000162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.001466147 -0.000126062 0.000001001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.001459514 -0.000126956 -0.000000026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000484143 -0.000703748 -0.000002687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000471819 -0.000725142 0.000003256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.003674868 0.000467994 -0.000000170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.003661152 0.000472162 -0.000003304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.001407294 0.000060261 -0.000003528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.001406637 0.000058491 0.000004607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000018072 0.000323186 0.000000517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000018388 0.000324798 -0.000000184</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.61169933"
                        y3="2.24209852"
                        z3="-0.00001879"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="3.21035402"
                        y3="-0.58841775"
                        z3="-0.00002386"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-3.21040985"
                        y3="-0.58817382"
                        z3="0.00002741"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.70983978"
                        y3="0.68554424"
                        z3="0.00001072"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.70980851"
                        y3="0.68562204"
                        z3="-0.00000234"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.40901743"
                        y3="-0.5457326"
                        z3="0.00002459"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.40904691"
                        y3="-0.54562376"
                        z3="0.00002371"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.70385273"
                        y3="-1.76673568"
                        z3="0.00004135"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.70398031"
                        y3="-1.76667968"
                        z3="0.00001302"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.254858"
                        y3="-2.711139"
                        z3="0.00003531"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.25505826"
                        y3="-2.71104283"
                        z3="0.00001707"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">213.87619999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H2Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClClClClC3C3C3C3C3C3HH/rB:;;;s1;s2s5;s3s5;s4s6;s7;s8s9;s9;s10;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000012463</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">30</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H2Cl4)]</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">#pfreq=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="1.61188"
                        y3="2.24198"
                        z3="-0.00005"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.6117"
                        y3="2.2421"
                        z3="-0.00002"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="3.21035"
                        y3="-0.58842"
                        z3="-0.00002"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-3.21041"
                        y3="-0.58817"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.70984"
                        y3="0.68554"
                        z3="0.00001"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.70981"
                        y3="0.68562"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.40902"
                        y3="-0.54573"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.40905"
                        y3="-0.54562"
                        z3="0.00002"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.70385"
                        y3="-1.76674"
                        z3="0.00004"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.70398"
                        y3="-1.76668"
                        z3="0.00001"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.25486"
                        y3="-2.71114"
                        z3="0.00004"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.25506"
                        y3="-2.71104"
                        z3="0.00002"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
               </bondArray>
               <formula concise="C 6 H 2 Cl 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">213.87619999999993</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/C6H2Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClClClClC3C3C3C3C3C3HH/rB:;;;s1;s2s5;s3s5;s4s6;s7;s8s9;s9;s10;/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-20103.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=000012463-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">000012463</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">35 35 35 35 12 12 12 12 12 12 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="12">34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">3 3 3 3 0 0 0 0 0 0 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="12">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">0.003674 0.001019 0.008626 0.002852</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">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.429447e-05</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">828.0927757747</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">136</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">296</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">136</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">53</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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="1.611881"
                                 y3="2.24198"
                                 z3="-0.000048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.611699"
                                 y3="2.242099"
                                 z3="-0.000019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="3.210354"
                                 y3="-0.588418"
                                 z3="-0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-3.21041"
                                 y3="-0.588174"
                                 z3="0.000027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.70984"
                                 y3="0.685544"
                                 z3="0.000011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.709809"
                                 y3="0.685622"
                                 z3="-0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.409017"
                                 y3="-0.545733"
                                 z3="0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.409047"
                                 y3="-0.545624"
                                 z3="0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.703853"
                                 y3="-1.766736"
                                 z3="0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.70398"
                                 y3="-1.76668"
                                 z3="0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.254858"
                                 y3="-2.711139"
                                 z3="0.000035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.255058"
                                 y3="-2.711043"
                                 z3="0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 2 Cl 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">213.87619999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H2Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClClClClC3C3C3C3C3C3HH/rB:;;;s1;s2s5;s3s5;s4s6;s7;s8s9;s9;s10;/rC:;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="78">0.000000 3.223580 0.000000 3.250580 5.591424 0.000000 5.591445 3.250588 6.420764 0.000000 1.798936 2.795068 2.806341 4.121980 0.000000 2.795084 1.798896 4.121997 2.806343 1.419649 0.000000 2.795085 4.110564 1.801843 4.619622 1.415942 2.450645 0.000000 4.110565 2.795079 4.619599 1.801865 2.450603 1.415945 2.818064 0.000000 4.110270 4.629529 2.769654 4.087843 2.452287 2.830636 1.410002 2.440381 0.000000 4.629532 4.110263 4.087825 2.769669 2.830599 2.452309 2.440383 1.409999 1.407833 0.000000 4.965970 5.722911 2.886158 4.944249 3.440131 3.924016 2.170886 3.433052 1.093391 2.174638 0.000000 5.722917 4.965965 4.944233 2.886169 3.923981 3.440150 3.433054 2.170887 2.174637 1.093393 2.509916 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H2Cl4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="1.611798"
                                 y3="1.946912"
                                 z3="-0.000045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.611782"
                                 y3="1.946913"
                                 z3="-0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="3.210375"
                                 y3="-0.883427"
                                 z3="-0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-3.210389"
                                 y3="-0.883419"
                                 z3="0.00003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.709814"
                                 y3="0.390443"
                                 z3="0.000014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.709835"
                                 y3="0.390469"
                                 z3="0.000001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.409037"
                                 y3="-0.840808"
                                 z3="0.000028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.409027"
                                 y3="-0.840803"
                                 z3="0.000027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.703918"
                                 y3="-2.061837"
                                 z3="0.000044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.703915"
                                 y3="-2.061833"
                                 z3="0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.254957"
                                 y3="-3.00622"
                                 z3="0.000038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.254959"
                                 y3="-3.006216"
                                 z3="0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 2 Cl 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">213.87619999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H2Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClClClClC3C3C3C3C3C3HH/rB:;;;s1;s2s5;s3s5;s4s6;s7;s8s9;s9;s10;/rC:;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0980597 0.5171105 0.3515532</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= 3240 NPrTT= 15090 LenC2= 2796 LenP2D= 8964.</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= 136 RedAO= T EigKep= 5.15D-04 NBF= 136</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136</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= 128 128 128 128 128 MxSgAt= 12 MxSgA2= 12.</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">-2069.27519166900</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.26167290189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.013518767107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.36336212059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101689218696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.37231629579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008954175198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.40757489245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035258596659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.40961310811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002038215664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.40965842181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045313700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.40966942410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011002292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.40986367874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000194254637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.40986401608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000337344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.40986400429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000011793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.40986404601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.40986404760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.40986404775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.40986404779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2069.40986404779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2069.40986405</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">2.063133113340e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.561268055531e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.600632302369e+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=44760104.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       75910 IEndB=       75910 NGot=   939524096 MDV=   896049601</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   896049601 LenY=   896030664</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=   9316 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=    12.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     13 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=111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523836 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=44688198.</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= 9316 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 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 0 Test12= 1.13D-14 2.56D-09 XBig12= 3.02D+02 1.10D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 36 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 1 Test12= 1.13D-14 2.56D-09 XBig12= 4.13D+01 1.26D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 2 Test12= 1.13D-14 2.56D-09 XBig12= 7.10D-01 1.89D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 3 Test12= 1.13D-14 2.56D-09 XBig12= 1.76D-03 7.92D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 4 Test12= 1.13D-14 2.56D-09 XBig12= 9.52D-07 1.69D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.13D-14 2.56D-09 XBig12= 3.39D-10 3.08D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.13D-14 2.56D-09 XBig12= 4.90D-14 3.68D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 1.13D-14 2.56D-09 XBig12= 1.24D-16 3.99D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 199 with 39 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 99.33 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">146.437 0.000 115.757 -0.001 -0.001 35.804</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">280.090 0.000 231.017 -0.001 -0.003 49.154</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">PT292.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-22T09:37:59.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-100.73276 -100.73275 -100.73066 -100.73066 -10.01034 -10.01006 -10.00409 -10.00406 -9.95517 -9.95485 -9.21161 -9.21156 -9.20963 -9.20961 -7.03811 -7.03811 -7.03588 -7.03588 -7.02350 -7.02349 -7.02254 -7.02252 -7.02152 -7.02152 -7.02084 -7.02084 -0.87358 -0.83193 -0.81361 -0.78958 -0.77314 -0.70155 -0.68327 -0.58870 -0.57309 -0.49056 -0.48308 -0.44289 -0.42418 -0.42175 -0.40965 -0.37612 -0.37513 -0.35139 -0.33214 -0.30874 -0.30595 -0.30340 -0.29263 -0.28835 -0.27312 -0.24850 -0.23905</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="83">-0.08904 -0.08276 -0.08014 -0.03660 -0.00151 0.00333 0.05316 0.10335 0.12721 0.17637 0.17844 0.19239 0.23187 0.24031 0.30672 0.31473 0.31475 0.31800 0.33089 0.34438 0.35062 0.35857 0.36068 0.36950 0.38556 0.40264 0.40606 0.47878 0.48281 0.49053 0.49232 0.50942 0.56712 0.59545 0.61697 0.61698 0.64159 0.65393 0.66710 0.69284 0.69853 0.71621 0.74175 0.74416 0.76609 0.85127 0.86592 0.90404 0.92790 0.93620 0.99639 1.01036 1.11922 1.12309 1.18420 1.20422 1.36696 5.81064 5.81905 5.84475 5.85102 5.85269 5.86354 5.87931 5.88074 5.89064 5.90256 5.90826 5.97320 8.61306 8.80308 8.86975 8.93220 22.18531 22.49266 22.51350 22.59314 22.61990 22.73281 217.49428 217.70860 217.78490 217.84784</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="12">Cl Cl Cl Cl C C C C C C H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="12">0.046505 0.046537 0.014681 0.014663 -0.034725 -0.034781 -0.093828 -0.093803 -0.201249 -0.201256 0.268629 0.268628</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">Cl Cl Cl Cl C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">0.046505 0.046537 0.014681 0.014663 -0.034725 -0.034781 -0.093828 -0.093803 0.067380 0.067372</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.71559010e-06 -9.48754551e-01 1.07787697e-06</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.46437069e+02 1.20065912e-04 1.15756560e+02 -7.02530281e-04 -1.12863749e-03 3.58043498e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-3.2254 -0.0015 0.0009 0.0032 5.8600 11.3843 76.5523 89.8727 192.4283</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="30">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="30">76.5509 89.8702 192.4283 196.1906 207.9277 229.8032 288.2568 316.1947 333.3079 454.0500 474.4234 505.4688 547.0663 569.8625 704.9907 732.0544 782.5680 802.1571 938.5476 1011.6637 1125.6575 1160.6000 1166.6485 1340.8169 1344.3244 1409.1797 1549.2112 1560.5404 3166.1696 3184.2678</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="30">32.5864 10.8390 30.8622 25.5112 32.4070 6.8125 7.4866 28.2737 27.5506 5.8700 12.3672 4.5196 5.8474 11.9483 7.7066 9.3817 9.2528 1.3326 1.3362 10.1719 2.9746 1.8315 1.8950 4.3449 10.9205 2.4917 8.5639 7.4833 1.0887 1.0978</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="30">0.1125 0.0516 0.6733 0.5785 0.8255 0.2120 0.3665 1.6655 1.8033 0.7130 1.6400 0.6804 1.0311 2.2861 2.2567 2.9622 3.3386 0.5052 0.6935 6.1337 2.2207 1.4536 1.5197 4.6022 11.6279 2.9153 12.1100 10.7373 6.4304 6.5586</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="30">0.0000 0.5864 0.0368 0.1067 0.0011 4.2098 0.0000 0.0756 0.1086 5.0354 8.8069 0.0000 6.5126 27.0020 0.0000 41.2915 41.2840 46.4857 0.0000 17.7357 4.5148 11.6522 55.6589 46.0795 9.4321 131.0619 2.2009 8.5685 0.0681 0.1331</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="12">17 17 17 17 6 6 6 6 6 6 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1080">0.00 0.00 0.61 0.00 0.00 -0.61 0.00 0.00 -0.30 0.00 0.00 0.30 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 -0.16 0.00 0.00 0.16 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.29 0.00 0.00 0.29 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 -0.38 0.00 0.00 -0.38 0.00 0.00 -0.48 0.00 0.00 -0.48 0.30 -0.33 0.00 0.30 0.33 0.00 -0.17 0.44 0.00 -0.17 -0.44 0.00 -0.13 -0.06 0.00 -0.13 0.06 0.00 -0.14 -0.04 0.00 -0.14 0.04 0.00 -0.11 -0.04 0.00 -0.11 0.04 0.00 -0.14 -0.06 0.00 -0.14 0.06 0.00 -0.08 -0.27 0.00 0.08 -0.27 0.00 0.03 0.49 0.00 -0.03 0.49 0.00 -0.03 -0.24 0.00 0.03 -0.24 0.00 0.01 -0.19 0.00 -0.01 -0.19 0.00 0.02 -0.21 0.00 -0.02 -0.21 0.00 0.01 -0.22 0.00 -0.01 -0.22 0.00 0.64 -0.18 0.00 -0.64 -0.18 0.00 -0.05 0.06 0.00 0.05 0.06 0.00 0.01 0.15 0.00 -0.01 0.15 0.00 -0.05 0.09 0.00 0.05 0.09 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.01 0.10 0.00 -0.01 0.10 0.00 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.40 0.00 0.00 -0.40 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.18 0.00 0.00 0.18 0.00 0.00 0.51 0.00 0.00 0.51 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.09 0.00 0.00 0.09 0.00 0.00 0.15 0.00 0.00 -0.15 0.00 0.00 0.40 0.00 0.00 -0.40 0.00 0.00 0.30 0.00 0.00 -0.30 0.00 0.00 0.47 0.00 0.00 -0.47 0.04 -0.03 0.00 -0.04 -0.03 0.00 0.60 -0.02 0.00 -0.60 -0.02 0.00 0.05 -0.05 0.00 -0.05 -0.05 0.00 0.29 0.04 0.00 -0.29 0.04 0.00 0.04 0.15 0.00 -0.04 0.15 0.00 -0.13 0.05 0.00 0.13 0.05 0.00 0.30 0.44 0.00 0.30 -0.44 0.00 -0.27 0.03 0.00 -0.27 -0.03 0.00 0.11 0.20 0.00 0.11 -0.20 0.00 -0.10 0.13 0.00 -0.10 -0.13 0.00 -0.12 0.12 0.00 -0.12 -0.12 0.00 0.00 0.19 0.00 0.00 -0.19 0.00 0.02 -0.07 0.00 0.02 0.07 0.00 -0.08 -0.07 0.00 -0.08 0.07 0.00 -0.14 0.09 0.00 -0.14 -0.09 0.00 0.01 0.23 0.00 0.01 -0.23 0.00 0.26 0.14 0.00 0.26 -0.14 0.00 0.49 0.27 0.00 0.49 -0.27 0.00 0.11 0.25 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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="12">17 17 17 17 6 6 6 6 6 6 1 1</array>
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                     </list>
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                             dataType="xsd:double"
                             dictRef="cc:molmass">213.89106</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">1643.57291 3490.04909 5133.62200</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 0.0 1.0E-5 0.0 1.0 1.0E-5 -1.0E-5 -1.0E-5 1.0</matrix>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.05270 0.02482 0.01687</array>
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.09806 0.51711 0.35155</array>
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.060282</scalar>
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                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.069711</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.023901</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-2069.349582</scalar>
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                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-2069.340153</scalar>
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                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-2069.339209</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-2069.385963</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">98.401</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
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                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.984</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">31.755</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">41.967</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.vob">24.663</scalar>
                     </list>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.965</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.850</scalar>
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                        </list>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.880</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.685</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.696</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.484</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.703</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.643</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.330</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.715</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.609</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.244</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.812</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.352</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.784</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.831</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.307</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.861</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.238</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.645</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.902</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.146</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.926</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.096</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.505</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-25.314054</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">16.734044</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">38.531560</scalar>
                     </list>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.430025</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">0.990169</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.359428</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">0.827614</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.016680</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">0.038407</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.101780e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.007663</scalar>
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                  <array dataType="xsd:double" dictRef="cc:forces" size="36">-0.00012860 0.00001715 -0.00000068 0.00013474 0.00000790 0.00000015 -0.00146608 0.00012613 -0.00000102 0.00145946 0.00012692 0. -0.00048347 0.00070375 0.00000265 0.00047134 0.00072515 -0.00000324 0.00367440 -0.00046829 0.00000027 -0.00366116 -0.00047210 0.00000334 -0.00140697 -0.00006026 0.00000343 0.00140676 -0.00005866 -0.00000460 0.00001793 -0.00032299 -0.00000050 -0.00001835 -0.00032470 0.00000019</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="1.611881"
                        y3="2.24198"
                        z3="-0.000048">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000128596 -0.000017148 0.000000681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000134737 -0.000007901 -0.000000152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.001466080 -0.000126129 0.000001016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.001459461 -0.000126921 -0.000000009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000483468 -0.000703754 -0.000002649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000471337 -0.000725147 0.000003236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.003674396 0.000468287 -0.000000265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.003661163 0.000472105 -0.000003336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.001406967 0.000060263 -0.000003430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.001406760 0.000058656 0.000004599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000017929 0.000322992 0.000000500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000018348 0.000324697 -0.000000192</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.611699"
                        y3="2.242099"
                        z3="-0.000019"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="3.210354"
                        y3="-0.588418"
                        z3="-0.000024"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-3.21041"
                        y3="-0.588174"
                        z3="0.000027"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.70984"
                        y3="0.685544"
                        z3="0.000011"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.709809"
                        y3="0.685622"
                        z3="-0.000002"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.409017"
                        y3="-0.545733"
                        z3="0.000025"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.409047"
                        y3="-0.545624"
                        z3="0.000024"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.703853"
                        y3="-1.766736"
                        z3="0.000041"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.70398"
                        y3="-1.76668"
                        z3="0.000013"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.254858"
                        y3="-2.711139"
                        z3="0.000035"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.255058"
                        y3="-2.711043"
                        z3="0.000017"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">213.87619999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H2Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClClClClC3C3C3C3C3C3HH/rB:;;;s1;s2s5;s3s5;s4s6;s7;s8s9;s9;s10;/rC:;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
