<?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-KIMIK2151</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000011244</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-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="1.3176"
                        y3="-1.4572"
                        z3="0.0543"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.3180"
                        y3="1.4570"
                        z3="0.0544"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.3810"
                        y3="0.0000"
                        z3="-0.3483"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.9059"
                        y3="0.0000"
                        z3="0.4109"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.1107"
                        y3="0.0002"
                        z3="-0.1713"/>
                  <atom elementType="H"
                        id="a6"
                        x3="0.2226"
                        y3="0.0000"
                        z3="-1.4307"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.8608"
                        y3="-0.0002"
                        z3="1.4979"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-3.0121"
                        y3="0.0002"
                        z3="0.4318"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.2198"
                        y3="0.0004"
                        z3="-1.2501"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
               </bondArray>
               <formula concise="C 3 H 4 Cl 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">106.9381</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/C3H4Cl2/c1-2-3(4)5/h2-3H,1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,4,3,1,2/E:(4,5)/CRV:1.3,2.3/rA:9ClClCC3C3HHHH/rB:;s1s2;s3;s4;s3;s4;s5;s5;/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-31219.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=000011244.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000011244</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="9">1 2 3 4 5 6 7 8 9</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="9">35 35 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="9">34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="9">3 3 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="9">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="8">R1 R2 R3 R4 R5 R6 R7 R8</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="8">1 2 3 3 4 4 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="8">3 3 4 6 5 7 8 9</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="8">1.7784 1.7785 1.4942 1.0939 1.3381 1.0879 1.0846 1.0843</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="8">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="12">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="12">1 1 1 2 2 4 3 3 5 4 4 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="12">3 3 3 3 3 3 4 4 4 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="12">2 4 6 4 6 6 5 7 7 8 9 9</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="12">110.0319 109.7898 107.4729 109.7991 107.4775 112.2126 123.6703 118.1624 118.1673 120.4233 121.5661 118.0106</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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="10">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="10">1 1 2 2 6 6 3 3 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="10">3 3 3 3 3 3 4 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="10">4 4 4 4 4 4 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="10">5 7 5 7 5 7 8 9 8 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="10">-119.457 60.5414 119.4484 -60.5533 -0.0103 179.9881 -179.9993 -0.0014 0.0023 -179.9998</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="10">estimate D2E/DX2|estimate D2E/DX2|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">40</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">9</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">9</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">9</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= 1081 NPrTT= 4966 LenC2= 1030 LenP2D= 3563.</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= 74 RedAO= T EigKep= 3.43D-03 NBF= 74</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74</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 4 out of a maximum of 40</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="21">0.00843 0.01722 0.02908 0.02908 0.07398 0.09345 0.12588 0.16000 0.16011 0.16152 0.21162 0.23161 0.23166 0.25591 0.27891 0.32757 0.34467 0.35210 0.35442 0.35670 0.58907</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.59315336D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00081575 0.00000059</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000095 0.00000075</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="30">R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="30">3.56078 3.56080 2.81557 2.07192 2.56389 2.07175 2.06907 2.07236 1.89819 1.92491 1.85329 1.92490 1.85329 2.00479 2.13695 2.02457 2.12167 2.11258 2.13127 2.03934 -2.09312 1.04847 2.09313 -1.04847 0.00001 -3.14159 3.14159 0.00001 0.00000 -3.14158</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="30">-0.00005 -0.00005 -0.00031 0.00000 0.00011 -0.00001 -0.00012 -0.00006 -0.00008 0.00010 -0.00016 0.00011 -0.00016 0.00016 0.00018 0.00016 -0.00035 0.00002 -0.00010 0.00008 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="30">0.00058 0.00058 -0.00052 -0.00015 -0.00007 -0.00017 -0.00006 -0.00012 -0.00042 0.00004 -0.00022 0.00004 -0.00022 0.00073 -0.00013 -0.00001 0.00014 0.00010 -0.00009 -0.00001 -0.00024 -0.00024 0.00024 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="30">-0.00042 -0.00042 -0.00058 0.00010 0.00028 0.00011 -0.00030 -0.00005 0.00009 0.00049 -0.00086 0.00049 -0.00085 0.00054 0.00093 0.00119 -0.00212 0.00004 -0.00055 0.00050 0.00037 0.00037 -0.00036 -0.00036 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="30">0.00016 0.00016 -0.00110 -0.00004 0.00021 -0.00006 -0.00036 -0.00017 -0.00034 0.00053 -0.00108 0.00053 -0.00108 0.00127 0.00081 0.00118 -0.00198 0.00014 -0.00063 0.00049 0.00014 0.00013 -0.00012 -0.00012 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="30">3.56094 3.56096 2.81447 2.07188 2.56410 2.07168 2.06871 2.07219 1.89785 1.92544 1.85222 1.92543 1.85221 2.00606 2.13776 2.02574 2.11968 2.11272 2.13063 2.03983 -2.09299 1.04860 2.09300 -1.04859 0.00001 -3.14158 3.14159 0.00000 0.00000 -3.14159</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">0.000347 0.000120 0.002675 0.000816</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">-1.106452e-06</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="8">R1 R2 R3 R4 R5 R6 R7 R8</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="8">1 2 3 3 4 4 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="8">3 3 4 6 5 7 8 9</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="8">1.8843 1.8843 1.4899 1.0964 1.3568 1.0963 1.0949 1.0966</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="8">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="12">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="12">1 1 1 2 2 4 3 3 5 4 4 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="12">3 3 3 3 3 3 4 4 4 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="12">2 4 6 4 6 6 5 7 7 8 9 9</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="12">108.7582 110.2893 106.1859 110.2889 106.1855 114.8661 122.4382 115.9992 121.5627 121.0416 122.1125 116.8459</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="12">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="9">D1 D2 D3 D4 D5 D6 D7 D8 D9</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="9">1 1 2 2 6 6 3 3 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="9">3 3 3 3 3 3 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="9">4 4 4 4 4 4 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="9">5 7 5 7 5 7 8 9 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="9">-119.9271 60.0728 119.9273 -60.0729 0.0004 -179.9997 180.0 0.0003 0.0001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="9">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.3176"
                                 y3="-1.4572"
                                 z3="0.0543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.3180"
                                 y3="1.4570"
                                 z3="0.0544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.3810"
                                 y3="0.0000"
                                 z3="-0.3483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.9059"
                                 y3="0.0000"
                                 z3="0.4109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.1107"
                                 y3="0.0002"
                                 z3="-0.1713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="0.2226"
                                 y3="0.0000"
                                 z3="-1.4307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-0.8608"
                                 y3="-0.0002"
                                 z3="1.4979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-3.0121"
                                 y3="0.0002"
                                 z3="0.4318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.2198"
                                 y3="0.0004"
                                 z3="-1.2501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                        </bondArray>
                        <formula concise="C 3 H 4 Cl 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">106.9381</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1S/C3H4Cl2/c1-2-3(4)5/h2-3H,1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,4,3,1,2/E:(4,5)/CRV:1.3,2.3/rA:9ClClCC3C3HHHH/rB:;s1s2;s3;s4;s3;s4;s5;s5;/rC:;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="45">0.000000 2.914200 0.000000 1.778409 1.778478 0.000000 2.682265 2.682475 1.494154 0.000000 3.732044 3.732183 2.497979 1.338096 0.000000 2.351102 2.351228 1.093929 2.159862 2.651486 0.000000 2.992032 2.992373 2.224977 1.087935 2.085301 3.122572 0.000000 4.583975 4.584153 3.481621 2.106304 1.084551 3.732585 2.400971 0.000000 4.042185 4.042206 2.752708 2.117842 1.084303 2.449068 3.065679 1.859174 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.1873906 2.7409491 1.5656081</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="23">-9.19017 -9.19014 -7.01595 -7.01595 -7.00196 -7.00196 -7.00159 -7.00159 -0.85519 -0.76260 -0.72627 -0.60594 -0.53652 -0.45380 -0.44026 -0.41752 -0.38639 -0.34816 -0.29123 -0.28940 -0.27078 -0.26673 -0.25100</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="46">-0.06051 -0.02530 0.03420 0.09021 0.10979 0.12358 0.15521 0.21552 0.25020 0.25698 0.27607 0.29383 0.31401 0.34040 0.37335 0.40094 0.47209 0.52837 0.55936 0.59200 0.60229 0.68152 0.69534 0.72273 0.73327 0.79980 0.90766 0.92199 0.93945 1.01450 1.13929 1.19723 1.31806 5.86925 5.88017 5.88888 5.89302 5.89523 5.90260 8.58432 8.69491 22.33847 22.52366 22.66399 217.46116 217.57899</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="74">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="74">O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="74">-100.70942 -100.70942 -10.01553 -9.93238 -9.91813 -9.19017 -9.19014 -7.01595 -7.01595 -7.00196 -7.00196 -7.00159 -7.00159 -0.85519 -0.76260 -0.72627 -0.60594 -0.53652 -0.45380 -0.44026 -0.41752 -0.38639 -0.34816 -0.29123 -0.28940 -0.27078 -0.26673 -0.25100 -0.06051 -0.02530 0.03420 0.09021 0.10979 0.12358 0.15521 0.21552 0.25020 0.25698 0.27607 0.29383 0.31401 0.34040 0.37335 0.40094 0.47209 0.52837 0.55936 0.59200 0.60229 0.68152 0.69534 0.72273 0.73327 0.79980 0.90766 0.92199 0.93945 1.01450 1.13929 1.19723 1.31806 5.86925 5.88017 5.88888 5.89302 5.89523 5.90260 8.58432 8.69491 22.33847 22.52366 22.66399 217.46116 217.57899</array>
                     <matrix cols="74"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
                             rows="74">0.39591 0.03182 0.00000 0.00000 0.00000 -0.08819 -0.07663 0.00137 0.00004 -0.00004 -0.00001 -0.00002 0.00001 0.01812 -0.02516 -0.00963 -0.01390 0.00425 -0.00720 -0.00062 0.00824 -0.00267 0.00034 0.00027 -0.00032 0.00100 -0.00006 0.00016 -0.00430 -0.00708 0.00652 0.00284 0.00054 0.00210 -0.00232 -0.00122 0.00222 0.00279 0.00125 -0.00136 -0.00010 0.00135 0.00623 -0.00103 -0.01421 -0.00664 0.00309 -0.00514 0.01365 0.00267 -0.00138 -0.00071 0.00137 0.01065 0.00867 0.00303 -0.01929 0.00732 0.00001 -0.00319 -0.00223 0.00040 -0.00015 -0.00261 0.00146 0.00094 0.00289 0.07843 0.07832 -0.00069 -0.00019 -0.00022 -1.07142 -1.07174 0.66903 0.05377 0.00001 0.00002 0.00001 -0.24854 -0.21594 0.00391 0.00012 -0.00010 -0.00003 -0.00006 0.00002 0.05434 -0.07567 -0.02899 -0.04195 0.01284 -0.02185 -0.00189 0.02498 -0.00817 0.00102 0.00078 -0.00096 0.00305 -0.00016 0.00049 -0.01310 -0.02186 0.02011 0.00856 0.00152 0.00620 -0.00704 -0.00371 0.00685 0.00831 0.00363 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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">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   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">4   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">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   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   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="74">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</array>
                     <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="74">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   H  1S|2S|7   H  1S|2S|8   H  1S|2S|9   H  1S|2S</array>
                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="74">0.74384 1.22402 0.97404 1.01200 1.08734 0.91028 1.79731 1.78873 1.80220 0.22765 0.22830 0.22731 0.85561 0.74710 0.91737 0.83193 0.61357 0.93197 0.74384 1.22402 0.97404 1.01200 1.08734 0.91029 1.79731 1.78874 1.80220 0.22766 0.22830 0.22731 0.85554 0.74716 0.91736 0.83186 0.61372 0.93197 1.17442 0.81395 0.72785 0.91607 0.85645 0.75060 0.98631 0.16063 0.08902 0.30191 1.17445 0.81420 0.76485 0.37664 0.89550 0.76337 0.93604 -0.11746 0.23780 0.05883 1.17444 0.81429 0.76173 0.56658 0.94275 0.73160 0.94718 0.12952 0.25745 0.22056 0.51039 0.15520 0.51420 0.21819 0.51581 0.24690 0.51702 0.25346</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.1441 0.0000 -0.5925</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2245</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-43.0971 -47.6249 -40.6859</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0005 -0.2931 -0.0006</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.7055 -3.8222 3.1167 -0.0005 -0.2931 -0.0006</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-58.2261 0.0022 -1.9657 -12.2856 0.0031 1.2573 -18.6286 0.0011 0.8350 0.0011</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-508.3600 -356.9901 -70.6366 -0.0049 -5.2148 -0.0021 -0.0035 -2.6100 -0.0046 -151.4675 -98.1514 -75.9536 -0.0018 2.0711 -0.0015</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="1.368237"
                                 y3="-1.531883"
                                 z3="0.062773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.368542"
                                 y3="1.531548"
                                 z3="0.063045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.351818"
                                 y3="-0.000034"
                                 z3="-0.350576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.920906"
                                 y3="0.000028"
                                 z3="0.424072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.137899"
                                 y3="0.000201"
                                 z3="-0.175684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="0.228445"
                                 y3="0.000078"
                                 z3="-1.440025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-0.819108"
                                 y3="-0.000077"
                                 z3="1.515657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-3.059029"
                                 y3="0.000242"
                                 z3="0.416204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.2502"
                                 y3="0.000299"
                                 z3="-1.266564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                        </bondArray>
                        <formula concise="C 3 H 4 Cl 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">106.9381</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1S/C3H4Cl2/c1-2-3(4)5/h2-3H,1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,4,3,1,2/E:(4,5)/CRV:1.3,2.3/rA:9ClClCC3C3HHHH/rB:;s1s2;s3;s4;s3;s4;s5;s5;/rC:;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="45">0.000000 3.063430 0.000000 1.884284 1.884292 0.000000 2.778032 2.778033 1.489935 0.000000 3.833684 3.833686 2.495853 1.356754 0.000000 2.429903 2.429906 1.096412 2.189946 2.682936 0.000000 3.040030 3.040028 2.203156 1.096321 2.144725 3.135829 0.000000 4.698192 4.698192 3.495973 2.138138 1.094902 3.775324 2.495204 0.000000 4.148229 4.148239 2.758538 2.150645 1.096645 2.484708 3.128702 1.867060 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.8969453 2.6141179 1.4562418</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= 74 74 74 74 74 MxSgAt= 9 MxSgA2= 9.</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">9</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">9</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">9</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">9</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">9</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">9</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">9</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">9</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">9</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= 1081 NPrTT= 4966 LenC2= 1026 LenP2D= 3515.</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= 74 RedAO= T EigKep= 3.72D-03 NBF= 74</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74</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= 74 74 74 74 74 MxSgAt= 9 MxSgA2= 9.</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">-1036.38151642376</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.40147639805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019959974284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.44493541048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043459012438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.44664278065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001707370169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.46748393057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020841149915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.46760216873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000118238160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.46764743591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045267180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.46781075203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000163316123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.46781087540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.46781085645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000018951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.46781088137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.46781088290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.46781088292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.46781088292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.46781088292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-1036.46781088</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.033677268999e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.982326566884e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.496074135326e+02</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=4782360.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       36328 IEndB=       36328 NGot=  2818572288 MDV=  2814684261</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2814684261 LenY=  2814678344</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=   2775 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-8.43548088e-01 1.84102933e-05 -2.33124505e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="9">1 2 3 4 5 6 7 8 9</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="9">17 17 6 6 6 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021657968 -0.035996568 0.007667543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021634527 0.035960675 0.007661408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035361707 0.000009928 -0.011133214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005650497 0.000010984 0.004575616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009145518 0.000004625 -0.006585595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001479635 0.000010497 -0.002259419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006758932 0.000000090 0.006171978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006647324 -0.000001837 0.002056613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003067741 0.000001605 -0.008154929</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.035996568</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014159419</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">-1036.47641839817</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.47647059655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052198388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.47646166043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008936119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.47647675717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015096739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.47647719730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000440124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.47647725870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.47647726840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.47647726851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.47647726851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-1036.47647727</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.033270599823e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.964081722464e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.408054393939e+02</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=4782360.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       36328 IEndB=       36328 NGot=  2818572288 MDV=  2814684261</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2814684261 LenY=  2814678344</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=   2775 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="74">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="74">O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="74">-100.706848 -100.706847 -10.026353 -9.942954 -9.930651 -9.185511 -9.185487 -7.011587 -7.011584 -6.997640 -6.997635 -6.997231 -6.997228 -0.822418 -0.745146 -0.726417 -0.613161 -0.537811 -0.447945 -0.436374 -0.402985 -0.379173 -0.352495 -0.285424 -0.284670 -0.268058 -0.267863 -0.253550 -0.081254 -0.063970 0.007454 0.087942 0.102071 0.119728 0.146939 0.211631 0.252527 0.253211 0.274232 0.294138 0.315426 0.346525 0.366239 0.393295 0.468922 0.514852 0.532824 0.589747 0.604117 0.683390 0.691950 0.722510 0.734832 0.794314 0.906390 0.912378 0.923177 1.003562 1.122602 1.178376 1.296760 5.866215 5.880905 5.885835 5.894738 5.901410 5.914513 8.571696 8.661459 22.325748 22.505688 22.643566 217.442292 217.532688</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="74">137.017049 137.017065 15.959756 15.956629 15.957022 21.398254 21.398275 20.479155 20.479240 20.497470 20.497553 20.497965 20.498020 2.188838 3.178363 1.938643 2.088772 1.307822 1.410425 1.201873 1.995840 1.641820 1.161852 1.971029 2.325270 2.273796 2.317944 1.979558 1.847925 2.766209 1.966493 1.038285 1.197937 1.202380 1.486700 0.908333 1.412741 1.398031 1.164944 1.304322 1.409047 1.785238 1.764241 1.830469 2.625677 1.746754 3.193302 3.162686 3.302339 2.962860 3.316478 3.161377 3.280290 3.087464 3.150335 3.080091 3.797750 2.819197 2.611155 2.627364 2.859483 16.524635 16.517848 16.554336 16.519808 16.522439 16.577616 34.743163 34.754131 57.399978 57.390295 57.395045 561.631730 561.730073</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.033270599823D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT145.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-17T01:26:44.000+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="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">Cl Cl C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">0.079396 0.079347 -0.777218 0.095762 -0.546105 0.334415 0.267605 0.237285 0.229513</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="23">-9.18551 -9.18549 -7.01159 -7.01158 -6.99764 -6.99764 -6.99723 -6.99723 -0.82242 -0.74515 -0.72642 -0.61316 -0.53781 -0.44794 -0.43637 -0.40298 -0.37917 -0.35249 -0.28542 -0.28467 -0.26806 -0.26786 -0.25355</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="46">-0.08125 -0.06397 0.00745 0.08794 0.10207 0.11973 0.14694 0.21163 0.25253 0.25321 0.27423 0.29414 0.31543 0.34652 0.36624 0.39330 0.46892 0.51485 0.53282 0.58975 0.60412 0.68339 0.69195 0.72251 0.73483 0.79431 0.90639 0.91238 0.92318 1.00356 1.12260 1.17838 1.29676 5.86622 5.88090 5.88584 5.89474 5.90141 5.91451 8.57170 8.66146 22.32575 22.50569 22.64357 217.44229 217.53269</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="74">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="74">O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="74">-100.70685 -100.70685 -10.02635 -9.94295 -9.93065 -9.18551 -9.18549 -7.01159 -7.01158 -6.99764 -6.99764 -6.99723 -6.99723 -0.82242 -0.74515 -0.72642 -0.61316 -0.53781 -0.44794 -0.43637 -0.40298 -0.37917 -0.35249 -0.28542 -0.28467 -0.26806 -0.26786 -0.25355 -0.08125 -0.06397 0.00745 0.08794 0.10207 0.11973 0.14694 0.21163 0.25253 0.25321 0.27423 0.29414 0.31543 0.34652 0.36624 0.39330 0.46892 0.51485 0.53282 0.58975 0.60412 0.68339 0.69195 0.72251 0.73483 0.79431 0.90639 0.91238 0.92318 1.00356 1.12260 1.17838 1.29676 5.86622 5.88090 5.88584 5.89474 5.90141 5.91451 8.57170 8.66146 22.32575 22.50569 22.64357 217.44229 217.53269</array>
                        <matrix cols="74"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                        <list dictRef="x:label">
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                           <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">3   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6   H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">7   H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   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">
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                        <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="74">0.74386 1.22400 0.97435 1.01216 1.08844 0.91987 1.79670 1.78802 1.80215 0.22808 0.22884 0.22765 0.84300 0.73192 0.91277 0.85322 0.65746 0.95391 0.74386 1.22400 0.97435 1.01216 1.08844 0.91987 1.79669 1.78802 1.80215 0.22808 0.22884 0.22765 0.84295 0.73198 0.91276 0.85315 0.65757 0.95388 1.17466 0.81391 0.73377 0.90894 0.81713 0.69789 0.96884 0.14723 0.11773 0.26872 1.17448 0.81424 0.76662 0.39460 0.88732 0.76054 0.93524 -0.11605 0.23133 0.05823 1.17448 0.81431 0.76248 0.58429 0.93608 0.71921 0.94191 0.13255 0.25641 0.20284 0.50808 0.16937 0.50955 0.22152 0.51080 0.25390 0.51100 0.26303</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="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">Cl Cl C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">0.013591 0.013586 -0.648811 0.093454 -0.524565 0.322557 0.268922 0.235295 0.225971</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">-1.03836080e+00 1.12301335e-04 -2.58427481e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.6392 0.0003 -0.6569</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7198</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0004 -0.1414 -0.0006</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.9236 -4.2001 3.2764 -0.0004 -0.1414 -0.0006</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-63.7218 0.0077 -2.7787 -13.5123 0.0047 0.6248 -19.8141 0.0034 0.6146 0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-528.9742 -391.4663 -70.6903 0.0064 -5.7755 0.0096 -0.0135 -3.7156 -0.0152 -161.3310 -102.7390 -82.1293 -0.0043 1.6735 0.0032</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">-1036.4764773</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.034E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.161E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.6866877,-3.1226356,2.4359479,-0.0003327,-0.1051121,-0.0004559</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C3H4Cl2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.0383608 0.0001123 -0.2584275</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="1.36823691"
                        y3="-1.53188285"
                        z3="0.06277282">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000009371 0.000047310 -0.000058525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000008980 -0.000048427 -0.000058884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000437590 0.000001317 0.000318117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000717864 -0.000000187 -0.000343710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000420439 -0.000000390 0.000161171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000163609 -0.000000111 -0.000008450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000256621 0.000000203 0.000009602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000117443 0.000000041 -0.000056418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000097383 0.000000244 0.000037098</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.36854245"
                        y3="1.5315476"
                        z3="0.06304533"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.35181803"
                        y3="-0.00003435"
                        z3="-0.35057649"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.92090552"
                        y3="0.0000276"
                        z3="0.4240719"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.13789948"
                        y3="0.00020058"
                        z3="-0.1756842"/>
                  <atom elementType="H"
                        id="a6"
                        x3="0.2284453"
                        y3="0.00007779"
                        z3="-1.44002524"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.81910834"
                        y3="-0.00007713"
                        z3="1.51565666"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-3.05902913"
                        y3="0.000242"
                        z3="0.4162035"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.25020022"
                        y3="0.00029877"
                        z3="-1.2665643"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">106.9381</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/C3H4Cl2/c1-2-3(4)5/h2-3H,1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,4,3,1,2/E:(4,5)/CRV:1.3,2.3/rA:9ClClCC3C3HHHH/rB:;s1s2;s3;s4;s3;s4;s5;s5;/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-KIMIK2097</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000011244</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-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">21</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C3H4Cl2)]</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="1.36824"
                        y3="-1.53188"
                        z3="0.06277"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.36854"
                        y3="1.53155"
                        z3="0.06305"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.35182"
                        y3="-0.00003"
                        z3="-0.35058"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.92091"
                        y3="0.00003"
                        z3="0.42407"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.1379"
                        y3="0.0002"
                        z3="-0.17568"/>
                  <atom elementType="H"
                        id="a6"
                        x3="0.22845"
                        y3="0.00008"
                        z3="-1.44003"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.81911"
                        y3="-0.00008"
                        z3="1.51566"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-3.05903"
                        y3="0.00024"
                        z3="0.4162"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.2502"
                        y3="0.0003"
                        z3="-1.26656"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
               </bondArray>
               <formula concise="C 3 H 4 Cl 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">106.9381</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/C3H4Cl2/c1-2-3(4)5/h2-3H,1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,4,3,1,2/E:(4,5)/CRV:1.3,2.3/rA:9ClClCC3C3HHHH/rB:;s1s2;s3;s4;s3;s4;s5;s5;/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-28800.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=000011244-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000011244</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="9">1 2 3 4 5 6 7 8 9</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="9">35 35 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="9">34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="9">3 3 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="9">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">0.000719 0.000215 0.004135 0.001140</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 YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.500224e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">253.5292032006</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">160</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">28</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">9</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">9</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">9</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="1.368237"
                                 y3="-1.531883"
                                 z3="0.062773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.368542"
                                 y3="1.531548"
                                 z3="0.063045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.351818"
                                 y3="-0.000034"
                                 z3="-0.350576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.920906"
                                 y3="0.000028"
                                 z3="0.424072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.137899"
                                 y3="0.000201"
                                 z3="-0.175684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="0.228445"
                                 y3="0.000078"
                                 z3="-1.440025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-0.819108"
                                 y3="-0.000077"
                                 z3="1.515657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-3.059029"
                                 y3="0.000242"
                                 z3="0.416204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.2502"
                                 y3="0.000299"
                                 z3="-1.266564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                        </bondArray>
                        <formula concise="C 3 H 4 Cl 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">106.9381</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1S/C3H4Cl2/c1-2-3(4)5/h2-3H,1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,4,3,1,2/E:(4,5)/CRV:1.3,2.3/rA:9ClClCC3C3HHHH/rB:;s1s2;s3;s4;s3;s4;s5;s5;/rC:;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="45">0.000000 3.063431 0.000000 1.884284 1.884291 0.000000 2.778032 2.778033 1.489935 0.000000 3.833684 3.833685 2.495852 1.356753 0.000000 2.429904 2.429906 1.096412 2.189946 2.682935 0.000000 3.040030 3.040028 2.203155 1.096321 2.144725 3.135829 0.000000 4.698192 4.698192 3.495973 2.138137 1.094903 3.775324 2.495204 0.000000 4.148229 4.148238 2.758538 2.150645 1.096645 2.484707 3.128702 1.867060 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C3H4Cl2</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="0.933741"
                                 y3="1.531717"
                                 z3="-0.031709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.933749"
                                 y3="-1.531714"
                                 z3="-0.031708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.090522"
                                 y3="0.000003"
                                 z3="0.362328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.348252"
                                 y3="-0.000005"
                                 z3="-0.436434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.576454"
                                 y3="-0.000007"
                                 z3="0.140021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="-0.234634"
                                 y3="0.0000"
                                 z3="1.449228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-1.22567"
                                 y3="-0.000007"
                                 z3="-1.52588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-3.486137"
                                 y3="-0.000011"
                                 z3="-0.469314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.709524"
                                 y3="0.000004"
                                 z3="1.228563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                        </bondArray>
                        <formula concise="C 3 H 4 Cl 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">106.9381</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1S/C3H4Cl2/c1-2-3(4)5/h2-3H,1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,4,3,1,2/E:(4,5)/CRV:1.3,2.3/rA:9ClClCC3C3HHHH/rB:;s1s2;s3;s4;s3;s4;s5;s5;/rC:;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.8969444 2.6141184 1.4562418</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= 1081 NPrTT= 4966 LenC2= 1026 LenP2D= 3515.</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= 74 RedAO= T EigKep= 3.72D-03 NBF= 74</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74</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= 74 74 74 74 74 MxSgAt= 9 MxSgA2= 9.</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">-1036.39810223933</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.40604886574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007946626406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.44861477647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042565910735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.45401775129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005402974821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.47618277417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022165022883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.47633736387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000154589695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.47645107572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000113711849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.47645125158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000175859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.47647098840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019736821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.47647108817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000099773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.47647107656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000011612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.47647109109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.47647109262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.47647109264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.47647109264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1036.47647109</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.033270615823e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.964081753179e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.408054630626e+02</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=4782184.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       36152 IEndB=       36152 NGot=  2818572288 MDV=  2814684437</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2814684437 LenY=  2814678520</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=   2775 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=     9.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     10 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=111111111</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= 2818572120 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=4747259.</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= 2775 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 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">27 vectors produced by pass 0 Test12= 4.29D-15 3.33D-09 XBig12= 1.27D+02 8.19D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 27 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">27 vectors produced by pass 1 Test12= 4.29D-15 3.33D-09 XBig12= 1.98D+01 1.04D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">27 vectors produced by pass 2 Test12= 4.29D-15 3.33D-09 XBig12= 2.07D-01 9.46D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">27 vectors produced by pass 3 Test12= 4.29D-15 3.33D-09 XBig12= 9.46D-05 1.83D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 4 Test12= 4.29D-15 3.33D-09 XBig12= 6.32D-08 7.14D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.29D-15 3.33D-09 XBig12= 6.09D-12 5.19D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 130 with 30 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 51.09 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">68.001 0.000 51.277 -5.208 0.000 33.993</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">123.359 0.000 94.015 -18.721 0.000 53.355</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">PT65.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-17T03:14:30.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="28">-100.70685 -100.70685 -10.02635 -9.94295 -9.93065 -9.18551 -9.18549 -7.01159 -7.01158 -6.99764 -6.99763 -6.99723 -6.99723 -0.82242 -0.74515 -0.72642 -0.61316 -0.53781 -0.44794 -0.43637 -0.40298 -0.37917 -0.35249 -0.28542 -0.28467 -0.26806 -0.26786 -0.25355</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="46">-0.08125 -0.06397 0.00745 0.08794 0.10207 0.11973 0.14694 0.21163 0.25253 0.25322 0.27423 0.29414 0.31542 0.34652 0.36624 0.39330 0.46892 0.51486 0.53283 0.58975 0.60412 0.68339 0.69195 0.72251 0.73483 0.79431 0.90639 0.91238 0.92318 1.00356 1.12260 1.17838 1.29676 5.86622 5.88091 5.88583 5.89475 5.90142 5.91451 8.57170 8.66146 22.32575 22.50569 22.64357 217.44229 217.53269</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="9">1 2 3 4 5 6 7 8 9</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="9">Cl Cl C C C H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="9">0.013585 0.013580 -0.648782 0.093430 -0.524557 0.322552 0.268928 0.235294 0.225970</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="5">1 2 3 4 5</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="5">Cl Cl C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="5">0.013585 0.013580 -0.326230 0.362358 -0.063293</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">-1.04310943e+00 1.04500027e-05 2.38602314e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.80014376e+01 -3.62438039e-05 5.12766122e+01 -5.20831442e+00 2.30913500e-05 3.39931586e+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">-13.8545 -0.0028 0.0025 0.0034 3.0048 9.7798 103.6842 237.3960 260.7141</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="21">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="21">103.6427 237.3959 260.7133 288.9949 384.3260 558.4642 676.8312 737.7146 942.0271 965.9737 1008.3452 1147.0466 1191.2386 1220.9401 1285.1702 1429.1262 1644.6960 3100.6042 3137.4788 3150.4087 3212.5388</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="21">3.3987 14.5760 2.2008 3.0516 6.8129 3.2232 3.9589 2.2828 1.6390 1.2951 1.1840 2.5039 1.0679 1.2460 1.2205 1.1975 4.4792 1.0614 1.0916 1.0934 1.1146</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="21">0.0215 0.4840 0.0881 0.1502 0.5929 0.5923 1.0685 0.7320 0.8569 0.7120 0.7093 1.9410 0.8928 1.0943 1.1877 1.4410 7.1388 6.0119 6.3308 6.3936 6.7772</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="21">0.0098 2.4466 2.9292 6.2657 9.8597 55.4380 29.2427 132.5454 37.6793 88.5343 17.2374 11.7687 9.9441 7.0614 1.8070 29.0676 1.7603 3.4330 2.8550 2.3445 13.4679</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="9">17 17 6 6 6 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="567">-0.11 -0.02 0.02 0.11 -0.02 -0.02 0.00 -0.11 0.00 0.00 -0.14 0.00 0.00 0.33 0.00 0.00 -0.12 0.00 0.00 -0.46 0.00 0.00 0.38 0.00 0.00 0.68 0.00 -0.17 0.36 0.01 -0.17 -0.36 0.01 0.26 0.00 -0.04 0.29 0.00 -0.05 0.33 0.00 0.01 0.29 0.00 -0.04 0.28 0.00 -0.05 0.29 0.00 0.08 0.41 0.00 0.02 -0.08 -0.04 -0.03 0.08 -0.04 0.03 0.00 -0.05 0.00 0.00 0.22 0.00 0.00 0.04 0.00 0.00 -0.10 0.00 0.00 0.72 0.00 0.00 0.41 0.00 0.00 -0.48 0.00 0.03 0.01 0.06 0.03 -0.01 0.06 -0.08 0.00 -0.26 -0.11 0.00 -0.23 0.06 0.00 0.15 -0.23 0.00 -0.28 -0.33 0.00 -0.25 -0.17 0.00 0.49 0.47 0.00 0.20 0.13 0.18 0.00 0.13 -0.18 0.00 -0.06 0.00 -0.07 -0.26 0.00 0.12 -0.37 0.00 -0.03 0.15 0.00 -0.04 -0.34 0.00 0.10 -0.22 0.00 -0.26 -0.64 0.00 -0.07 0.06 0.08 -0.02 -0.06 0.08 0.02 0.00 -0.33 0.00 0.00 -0.17 0.00 0.00 0.01 0.00 0.00 -0.15 0.00 0.00 0.28 0.00 0.00 0.70 0.00 0.00 -0.50 0.00 -0.04 -0.05 0.04 -0.04 0.05 0.04 0.33 0.00 -0.32 0.00 0.00 0.13 -0.06 0.00 0.01 0.43 0.00 -0.32 -0.29 0.00 0.08 0.17 0.00 -0.34 -0.48 0.00 -0.04 0.00 -0.02 0.01 0.00 -0.02 -0.01 0.00 0.26 0.00 0.00 -0.21 0.00 0.00 0.02 0.00 0.00 0.25 0.00 0.00 0.16 0.00 0.00 0.76 0.00 0.00 -0.48 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.16 0.00 0.06 -0.05 0.00 -0.05 -0.12 0.00 -0.09 0.36 0.00 0.09 0.24 0.00 -0.02 -0.50 0.00 0.49 0.51 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.16 0.00 0.00 0.04 0.00 0.00 -0.17 0.00 0.00 -0.60 0.00 0.00 -0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 -0.84 0.00 0.00 0.42 0.00 0.00 -0.30 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.21 0.00 0.19 -0.07 0.00 -0.21 -0.01 0.00 0.08 -0.38 0.00 0.14 -0.61 0.00 -0.28 0.13 0.00 -0.15 -0.45 0.00 0.02 0.01 0.01 -0.01 -0.01 0.01 0.01 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.99 0.00 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.06 0.00 0.03 -0.06 0.00 -0.10 0.04 0.00 0.05 0.93 0.00 0.14 0.08 0.00 -0.09 0.19 0.00 -0.17 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.03 0.01 0.00 -0.07 -0.05 0.00 0.10 -0.21 0.00 -0.06 0.88 0.00 0.01 -0.02 0.00 0.03 -0.40 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.01 0.12 0.00 -0.01 0.02 0.00 -0.03 0.15 0.00 0.01 -0.23 0.00 -0.05 -0.41 0.00 0.58 -0.63 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.01 0.40 0.00 -0.11 -0.34 0.00 0.15 0.16 0.00 0.01 -0.32 0.00 -0.23 0.01 0.00 -0.47 0.44 0.00 0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.06 0.00 0.04 0.00 0.00 0.01 0.01 0.00 -0.13 0.52 0.00 0.37 0.08 0.00 -0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 0.00 0.04 0.00 0.00 -0.01 -0.11 0.00 0.89 0.05 0.00 -0.43 0.00 0.00 0.00 -0.01 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 -0.01 0.00 0.07 0.00 0.00 -0.02 0.05 0.00 -0.44 0.09 0.00 -0.86 0.07 0.00 0.05 -0.02 0.00 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 0.00 0.08 0.00 0.00 -0.04 0.02 0.00 -0.20 -0.64 0.00 -0.42 0.08 0.00 -0.60</array>
                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="9">17 17 6 6 6 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="9">34.96885 34.96885 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">109.96901</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">622.98097 690.38234 1239.31427</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 0.0 -9.7E-4 0.0 1.0 0.0 9.7E-4 0.0 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.13903 0.12546 0.06989</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.89694 2.61412 1.45624</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">159603.8</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="21">149.12 341.56 375.11 415.80 552.96 803.50 973.81 1061.41 1355.37 1389.82 1450.78 1650.34 1713.92 1756.66 1849.07 2056.19 2366.35 4461.07 4514.13 4532.73 4622.12</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.060790</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.066689</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.067633</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.030211</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1036.415681</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1036.409783</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1036.408838</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1036.446260</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">41.848</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">19.558</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">78.761</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <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">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">40.001</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">27.768</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">40.070</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">13.596</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">10.991</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.605</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.946</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.385</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.656</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.783</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.822</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.669</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.745</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.657</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.686</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.694</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.480</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.753</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.504</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.022</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.914</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.121</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.527</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.127063e-13</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.total">-13.895982</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-31.996680</scalar>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.116243e+15</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">14.065366</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">32.386703</scalar>
                     </list>
                     <list cmlx:templateRef="vibbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.107260e-26</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-26.969562</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-62.099711</scalar>
                     </list>
                     <list cmlx:templateRef="vibbot">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.197873e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.296386</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">0.682454</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.826941e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.082525</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.190021</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.744740e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.127996</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.294721</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.662081e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.179089</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.412368</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.469021e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.328808</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.757109</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.278719e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.554833</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-1.277550</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.981265e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.991786</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">2.283673</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.254092e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.404991</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.932527</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.146635e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.166238</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.382776</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.139702e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.145201</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.334338</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.132967e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.123744</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.284930</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.118555e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.073920</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.170208</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.107244e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.030372</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.069934</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.453274e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.656361</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">17.629422</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.261348e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">5.417219</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">12.473609</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000011244</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.6513 0.0000 0.6065</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7198</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-40.6719 -48.1009 -40.6136</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0000 -0.1813 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.4569 -4.9721 2.5152 0.0000 -0.1813 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-9.0145 0.0001 1.0209 7.4542 0.0000 -1.2589 -2.1968 0.0000 -1.1177 -0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-466.3673 -391.4666 -70.5524 0.0001 2.9354 0.0000 0.0000 -1.5602 0.0000 -158.6058 -93.0468 -82.2320 0.0002 -2.7635 0.0000</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="46">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="28">(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>
               </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:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1036.4764711</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.7E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.151E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.0607899</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.0666886</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C3H4Cl2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.0383729 0.000113 -0.2584378</array>
                  <array dataType="xsd:double"
                         dictRef="cc:dipolederiv"
                         size="81"
                         units="nonsi:unknown">-0.4510272 0.289196 -0.0138112 0.259873 -0.6292758 0.0233305 -0.021807 0.1005687 -0.145709 -0.4511396 -0.2892284 -0.0138669 -0.2599052 -0.6291479 -0.0234131 -0.0218722 -0.1006494 -0.1457335 1.0347106 0.0000289 0.0648167 0.0000388 1.3848739 0.0000922 -0.0624254 0.0001051 0.2605978 -0.1684848 -0.0000178 0.0439582 -0.0000127 -0.311067 -0.0000374 -0.0123533 -0.000032 0.0637394 -0.0813536 -0.0000198 -0.0753994 -0.000026 -0.3435762 -0.0000282 0.0334958 -0.0000397 0.1068306 -0.0097078 0.0000035 -0.0781458 -0.0000024 -0.0391386 0.0000082 -0.000634 0.0000005 -0.0447132 0.0645317 0.0000134 -0.0289584 0.0000094 0.1712737 0.0000215 0.019626 0.0000163 -0.0389689 -0.0351692 0.0000191 0.0738349 0.0000186 0.2239197 0.0000083 0.073336 0.0000081 0.0383496 0.0976399 0.000005 0.0275718 0.0000065 0.1721383 0.000018 -0.007366 0.0000224 -0.0943928</array>
                  <array dataType="xsd:double"
                         delimiter="|"
                         dictRef="cc:polarizability"
                         size="6"
                         units="nonsi:unknown">67.7906097|-0.0020822|51.2766123|5.852519|0.00098|34.2039864</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="378">0.06349615 -0.05545013 0.10881124 0.01597114 -0.02428657 0.02812497 0.00612666 0.00249426 0.00125050 0.06351685 -0.00250250 -0.03427080 -0.00131980 0.05545426 0.10877790 0.00125032 0.00131281 0.00383653 0.01598521 0.02429684 0.02813342 -0.04240285 0.02978495 -0.00884424 -0.04241199 -0.02978334 -0.00885129 0.33856639 0.02345605 -0.05331338 0.01126481 -0.02345392 -0.05329433 -0.01126484 -0.00001513 0.18007485 -0.01381258 0.02107061 -0.03928590 -0.01382039 -0.02106952 -0.03929129 -0.03813506 -0.00003171 0.56639627 -0.02341072 0.01488933 0.00394702 -0.02341836 -0.01488745 0.00394547 -0.17241132 0.00000502 0.08304590 0.72237077 0.02297247 -0.00916199 -0.00551328 -0.02296800 -0.00915430 0.00551005 0.00000519 -0.05430346 -0.00000050 -0.00006803 0.14805183 -0.00868275 0.00684024 0.00443144 -0.00868803 -0.00684087 0.00443108 0.07845420 -0.00000003 -0.14426867 0.12186066 -0.00005697 0.66857584 0.00072728 -0.00116759 0.00115195 0.00072708 0.00116710 0.00115212 -0.03704144 0.00000521 -0.01050749 -0.43691279 0.00005388 -0.17485202 0.77763727 0.00227989 -0.00100416 0.00011223 -0.00228096 -0.00100454 -0.00011276 0.00000349 0.00604101 0.00000097 0.00005313 -0.04817306 0.00002934 -0.00007240 0.11110685 0.00433630 -0.00363184 0.00058325 0.00433660 0.00363073 0.00058388 0.01019834 -0.00000119 0.00723057 -0.16937263 0.00002904 -0.18964834 0.07238871 -0.00005196 0.65533220 -0.00532737 0.01039716 -0.01313979 -0.00533170 -0.01039614 -0.01314545 -0.04356910 0.00000434 -0.03251379 0.00283705 -0.00000260 0.02901735 0.00181586 -0.00000036 0.00126818 0.05386672 0.01134906 -0.01203903 0.01974425 -0.01135048 -0.01203139 -0.01974378 0.00000373 -0.03106242 0.00003106 0.00000050 0.00268212 -0.00000168 -0.00000020 -0.00092281 -0.00000032 -0.00000302 0.05118253 0.00094266 -0.00100713 0.00096665 0.00094078 0.00100457 0.00096325 -0.02684399 0.00003061 -0.33671018 -0.00529427 0.00000181 -0.01162714 -0.00074802 -0.00000012 0.00128974 0.02838034 -0.00002957 0.34382620 0.00092171 -0.00101824 -0.00069432 0.00092205 0.00101830 -0.00069403 -0.00053539 -0.00000245 0.03075649 -0.05136135 0.00000345 -0.02632515 -0.00108738 0.00000320 -0.02947626 -0.00407329 0.00000045 0.00179928 0.05813545 -0.00071175 0.00056230 -0.00044250 0.00071166 0.00056178 0.00044259 0.00000059 0.00163139 -0.00000176 0.00000345 -0.04045291 0.00002774 0.00000026 0.00639005 0.00000416 0.00000047 0.00193560 -0.00000003 -0.00000546 0.02576036 0.00002366 -0.00054677 0.00098387 0.00002388 0.00054667 0.00098405 -0.00519503 0.00000190 -0.01414535 -0.02526365 0.00002755 -0.32971854 0.00467812 0.00000076 -0.00795671 0.00158612 -0.00000003 0.00032066 0.02545417 -0.00003033 0.34703249 -0.00031697 0.00031420 0.00000425 -0.00031650 -0.00031388 0.00000414 -0.00144803 0.00000136 -0.00223950 -0.01676023 0.00000044 0.01861958 -0.25045371 0.00001034 0.12901664 0.00009283 0. -0.00024930 0.00071943 -0.00000070 -0.00053942 0.26453248 -0.00264860 0.00128259 0.00020885 0.00264893 0.00128221 -0.00020865 0.00000133 0.01020348 0.00000120 0.00000359 0.00385292 -0.00000219 0.00000974 -0.03624475 -0.00000412 0. -0.00013644 -0.00000003 -0.00000077 -0.00687773 -0.00000067 -0.00001228 0.02304214 -0.00023128 0.00031591 0.00021943 -0.00023090 -0.00031569 0.00021934 -0.00178606 0.00000115 -0.00127301 -0.01775065 0.00000143 0.00786256 0.13453078 -0.00000478 -0.13855170 -0.00039394 -0.00000002 0.00047316 0.00014015 -0.00000071 0.00138726 -0.13758738 0.00000384 0.13965020 0.00018611 -0.00024392 0.00035350 0.00018591 0.00024365 0.00035350 0.00125374 -0.00000048 -0.00277359 -0.00093306 0.00000320 -0.02940383 -0.05541217 0.00000368 -0.02269587 -0.00031099 -0.00000003 0.00107251 -0.00364122 0.00000147 -0.00076784 0.00395071 -0.00000194 0.02330929 0.05472098 0.00125550 -0.00086676 0.00023202 -0.00125573 -0.00086653 -0.00023226 -0.00000081 -0.00597713 -0.00000035 0.00000046 0.00665884 0.00000442 0.00000402 -0.03618860 0.00002549 0.00000015 0.00039184 -0.00000011 0.00000152 0.01048917 0.00000091 0.00000053 0.00359557 -0.00000114 -0.00000564 0.02276361 0.00020254 -0.00006728 0.00013977 0.00020236 0.00006707 0.00013975 0.00100314 -0.00000068 0.00134757 0.00488214 0.00000086 -0.01003823 -0.02779416 0.00002631 -0.32886288 -0.00105901 0.00000009 0.00049766 -0.00096033 0.00000083 0.00111227 -0.00702901 0.00000177 -0.00998723 0.03055233 -0.00002898 0.34565133</array>
                  <array dataType="xsd:double" dictRef="cc:forces" size="27">-0.00000987 -0.00005411 0.00005936 -0.00000930 0.00005512 0.00005967 0.00042368 -0.00000128 -0.00030908 -0.00071895 0.00000027 0.00033710 0.00042715 0.00000041 -0.00015661 -0.00015917 0.00000013 0.00000424 0.00026394 -0.00000019 -0.00000877 -0.00011574 -0.00000006 0.00005594 -0.00010175 -0.00000029 -0.00004184</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="1.368237"
                        y3="-1.531883"
                        z3="0.062773">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000009865 0.000054107 -0.000059355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000009301 -0.000055119 -0.000059668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000423683 0.000001280 0.000309083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000718945 -0.000000271 -0.000337104</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000427147 -0.000000408 0.000156606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000159168 -0.000000134 -0.000004241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000263937 0.000000192 0.000008774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000115740 0.000000059 -0.000055940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000101748 0.000000294 0.000041844</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.368542"
                        y3="1.531548"
                        z3="0.063045"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.351818"
                        y3="-0.000034"
                        z3="-0.350576"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.920906"
                        y3="0.000028"
                        z3="0.424072"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.137899"
                        y3="0.000201"
                        z3="-0.175684"/>
                  <atom elementType="H"
                        id="a6"
                        x3="0.228445"
                        y3="0.000078"
                        z3="-1.440025"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.819108"
                        y3="-0.000077"
                        z3="1.515657"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-3.059029"
                        y3="0.000242"
                        z3="0.416204"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.2502"
                        y3="0.000299"
                        z3="-1.266564"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">106.9381</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/C3H4Cl2/c1-2-3(4)5/h2-3H,1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,4,3,1,2/E:(4,5)/CRV:1.3,2.3/rA:9ClClCC3C3HHHH/rB:;s1s2;s3;s4;s3;s4;s5;s5;/rC:;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
