<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000283503</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="1.14863"
                        y3="-2.47567"
                        z3="-0.02089"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="3.69088"
                        y3="0.22198"
                        z3="-0.69285"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="1.23853"
                        y3="2.11784"
                        z3="-0.85335"/>
                  <atom elementType="P"
                        id="a4"
                        x3="1.9068"
                        y3="0.5278"
                        z3="0.17865"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.9637"
                        y3="0.71041"
                        z3="1.63893"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.8205"
                        y3="-0.83377"
                        z3="-0.60802"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.57282"
                        y3="-0.41021"
                        z3="-0.26763"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.32944"
                        y3="0.28961"
                        z3="-1.22405"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.12935"
                        y3="-0.69368"
                        z3="0.98931"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.62631"
                        y3="0.70676"
                        z3="-0.91861"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.42929"
                        y3="-0.27362"
                        z3="1.28598"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.17871"
                        y3="0.4258"
                        z3="0.33587"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.00099"
                        y3="-0.85306"
                        z3="-1.71456"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.90877"
                        y3="0.51409"
                        z3="-2.20355"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.55581"
                        y3="-1.23679"
                        z3="1.74404"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.20885"
                        y3="1.25262"
                        z3="-1.6601"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.85638"
                        y3="-0.49264"
                        z3="2.2647"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.1907"
                        y3="0.75283"
                        z3="0.57153"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
               </bondArray>
               <formula concise="C7H6Cl3OP"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">237.40706099999994</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/C7H6Cl3OP/c8-7(12(9,10)11)6-4-2-1-3-5-6/h1-5,7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,8,9,7,6,1,2,3,5,4/E:(2,3)(4,5)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.4/rA:18ClClClP4O1CC3C3C3C3C3C3HHHHHH/rB:;;s2s3;s4;s1s4;s6;s7;s7;s8;s9;s10s11;s6;s8;s9;s10;s11;s12;/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-10301.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=000283503.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000283503</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">35 35 35 31 16 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">3 3 3 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 2 3 4 4 6 6 7 7 8 8 9 9 10 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">6 4 4 5 6 7 13 8 9 10 14 11 15 12 16 12 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.7743 2.009 2.0099 1.4728 1.9112 1.4955 1.1213 1.406 1.4036 1.3961 1.0894 1.398 1.0925 1.3992 1.0895 1.3977 1.0901 1.0893</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">2 2 2 3 3 5 1 1 1 4 4 7 6 6 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">3 5 6 5 6 6 4 7 13 7 13 13 8 9 9 10 14 14 11 15 15 12 16 16 12 17 17 11 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="30">101.1251 114.4999 102.577 115.0783 99.3962 121.2261 114.7035 111.0426 106.3107 103.5378 109.0836 112.299 119.1752 121.0672 119.7566 119.984 120.4226 119.5928 119.8723 120.724 119.4031 120.1902 119.8316 119.9782 120.3112 119.6357 120.053 119.8847 120.0298 120.0854</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">2 2 2 3 3 3 5 5 5 1 1 4 4 13 13 6 6 9 9 6 6 8 8 7 7 14 14 7 7 15 15 8 8 16 16 9 9 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="39">1 7 13 1 7 13 1 7 13 8 9 8 9 8 9 10 14 10 14 11 15 11 15 12 16 12 16 12 17 12 17 11 18 11 18 10 18 10 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="39">73.4512 -165.3981 -45.644 177.1787 -61.6707 58.0834 -55.7559 65.3948 -174.8511 -138.4802 41.8839 97.9322 -81.7037 -19.5981 160.766 -179.252 0.4519 0.3888 -179.9073 179.3252 -0.394 -0.3087 179.9722 -0.2594 179.7382 -179.9658 0.0318 0.0995 -179.7748 179.8224 -0.052 0.0491 179.9779 -179.9485 -0.0197 0.0312 -179.8975 179.9051 -0.0237</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">97</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">108</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">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 5050 NPrTT= 23702 LenC2= 4481 LenP2D= 14011.</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= 164 RedAO= T EigKep= 1.01D-03 NBF= 164</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 10 out of a maximum of 97</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="48">0.00293 0.00342 0.01563 0.02041 0.02076 0.02097 0.02109 0.02113 0.02116 0.02123 0.02168 0.04598 0.06026 0.07497 0.08520 0.10896 0.13237 0.15713 0.15999 0.16004 0.16014 0.16019 0.16470 0.18763 0.20870 0.22014 0.22053 0.23083 0.23931 0.24460 0.25339 0.25741 0.25955 0.31793 0.32283 0.34552 0.34805 0.34862 0.34888 0.34962 0.36043 0.41663 0.41994 0.45166 0.45840 0.46008 0.47010 0.67434</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.11051576D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00032308 0.00000006</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000005 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="87">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="87">3.56463 4.27082 4.29110 2.98989 3.64813 2.82640 2.07716 2.68245 2.68522 2.66696 2.07124 2.66149 2.06971 2.67145 2.06900 2.67626 2.06901 2.06991 1.77383 2.01376 1.81159 2.00937 1.75319 2.06085 1.84743 1.97399 1.85159 1.95913 1.83213 1.98739 2.07236 2.11774 2.09308 2.09401 2.09434 2.09484 2.09079 2.09395 2.09845 2.09453 2.09106 2.09759 2.09849 2.09046 2.09423 2.09546 2.09333 2.09439 1.10556 -3.01627 -0.84869 2.93569 -1.18614 0.98143 -1.14836 1.01300 -3.10261 -2.11457 1.02505 2.07962 -1.06395 0.00098 3.14060 3.13320 -0.00733 -0.00644 3.13621 -3.13382 0.00694 0.00578 -3.13665 0.00336 -3.13878 -3.13929 0.00175 -0.00204 -3.13908 3.14039 0.00334 0.00039 3.13960 -3.14065 -0.00144 -0.00105 -3.14026 3.13598 -0.00323</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="87">0.00005 0.00000 -0.00001 0.00005 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="87">0.00022 -0.00006 -0.00002 0.00014 0.00008 -0.00007 0.00002 0.00001 0.00004 -0.00002 -0.00001 -0.00004 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00009 -0.00011 0.00007 -0.00003 0.00000 -0.00006 -0.00013 -0.00007 0.00015 0.00011 -0.00001 0.00005 -0.00004 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00012 -0.00023 -0.00004 -0.00012 -0.00024 -0.00004 -0.00022 -0.00034 -0.00014 0.00027 0.00019 0.00037 0.00028 0.00015 0.00006 -0.00008 -0.00002 0.00000 0.00007 0.00006 0.00004 -0.00002 -0.00004 0.00003 0.00000 -0.00004 -0.00006 0.00001 -0.00001 0.00003 0.00001 -0.00004 -0.00003 -0.00002 0.00000 0.00002 0.00001 0.00005 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="87">0.00012 -0.00001 -0.00002 0.00000 -0.00009 -0.00002 -0.00005 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00001 0.00000 -0.00006 0.00009 0.00007 -0.00001 0.00000 -0.00009 -0.00006 0.00004 -0.00003 0.00002 -0.00005 0.00007 -0.00004 0.00005 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00006 -0.00007 -0.00005 0.00001 -0.00014 -0.00012 -0.00006 0.00012 0.00015 0.00016 0.00019 0.00016 0.00019 0.00017 -0.00009 0.00015 -0.00011 -0.00006 0.00009 -0.00003 0.00012 -0.00021 -0.00013 0.00005 0.00013 -0.00002 0.00005 -0.00017 -0.00010 0.00016 0.00008 0.00008 0.00000 -0.00004 0.00004 -0.00012 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="87">0.00033 -0.00007 -0.00003 0.00014 -0.00001 -0.00009 -0.00003 0.00004 0.00003 -0.00002 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00010 0.00013 0.00015 -0.00012 0.00007 -0.00011 -0.00006 -0.00002 -0.00016 -0.00005 0.00010 0.00018 -0.00005 0.00010 -0.00005 0.00005 -0.00004 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00014 -0.00023 0.00002 -0.00019 -0.00028 -0.00003 -0.00037 -0.00046 -0.00021 0.00040 0.00034 0.00053 0.00047 0.00031 0.00025 0.00009 -0.00010 0.00015 -0.00005 0.00000 0.00014 -0.00006 0.00008 -0.00018 -0.00013 0.00002 0.00007 -0.00001 0.00004 -0.00015 -0.00009 0.00011 0.00005 0.00006 -0.00001 -0.00002 0.00005 -0.00007 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="87">3.56496 4.27075 4.29106 2.99003 3.64812 2.82632 2.07713 2.68248 2.68525 2.66695 2.07124 2.66145 2.06971 2.67143 2.06899 2.67628 2.06901 2.06990 1.77373 2.01389 1.81174 2.00925 1.75326 2.06074 1.84737 1.97397 1.85143 1.95908 1.83223 1.98756 2.07231 2.11784 2.09303 2.09405 2.09430 2.09483 2.09079 2.09393 2.09847 2.09451 2.09108 2.09760 2.09852 2.09046 2.09420 2.09545 2.09334 2.09439 1.10542 -3.01650 -0.84867 2.93550 -1.18643 0.98140 -1.14872 1.01254 -3.10282 -2.11417 1.02539 2.08014 -1.06348 0.00129 3.14085 3.13330 -0.00743 -0.00629 3.13616 -3.13382 0.00708 0.00572 -3.13657 0.00318 -3.13891 -3.13928 0.00182 -0.00205 -3.13904 3.14024 0.00325 0.00050 3.13965 -3.14059 -0.00145 -0.00107 -3.14021 3.13591 -0.00323</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">0.000047 0.000010 0.001118 0.000323</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.730031e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 2 3 4 4 6 6 7 7 8 8 9 9 10 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">6 4 4 5 6 7 13 8 9 10 14 11 15 12 16 12 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.8863 2.26 2.2708 1.5822 1.9305 1.4957 1.0992 1.4195 1.421 1.4113 1.0961 1.4084 1.0952 1.4137 1.0949 1.4162 1.0949 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">2 2 2 3 3 5 1 1 1 4 4 7 6 6 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">3 5 6 5 6 6 4 7 13 7 13 13 8 9 9 10 14 14 11 15 15 12 16 16 12 17 17 11 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="30">101.6332 115.3799 103.7964 115.1285 100.4505 118.078 105.8497 113.1012 106.0883 112.25 104.9734 113.8688 118.7374 121.3378 119.9247 119.9778 119.9969 120.0252 119.7933 119.9743 120.2324 120.0077 119.809 120.1833 120.2344 119.7744 119.9907 120.0611 119.939 119.9998</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">2 2 2 3 3 3 5 5 5 1 1 4 4 13 13 6 6 9 9 6 6 8 8 7 7 14 14 7 7 15 15 8 8 16 16 9 9 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="38">1 7 13 1 7 13 1 7 13 8 9 8 9 8 9 10 14 10 14 11 15 11 15 12 16 12 16 12 17 12 17 11 18 11 18 10 18 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="38">63.344 -172.8194 -48.6264 168.2024 -67.961 56.2319 -65.7961 58.0405 -177.7665 -121.1557 58.7313 119.1532 -60.9598 0.0561 179.9431 179.5193 -0.4199 -0.3693 179.6915 -179.5546 0.3978 0.331 -179.7166 0.1925 -179.8389 -179.8683 0.1003 -0.1168 -179.8561 179.9309 0.1916 0.0223 179.8859 -179.9462 -0.0825 -0.0602 -179.9237 179.6786</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="1.148633"
                                 y3="-2.475669"
                                 z3="-0.020893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.690884"
                                 y3="0.221982"
                                 z3="-0.692849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="1.238527"
                                 y3="2.117841"
                                 z3="-0.853349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="1.906799"
                                 y3="0.527799"
                                 z3="0.178653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.963703"
                                 y3="0.710413"
                                 z3="1.638931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.820496"
                                 y3="-0.833769"
                                 z3="-0.608018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.572824"
                                 y3="-0.410211"
                                 z3="-0.267628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.329441"
                                 y3="0.289609"
                                 z3="-1.224052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.129351"
                                 y3="-0.693675"
                                 z3="0.989314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.626313"
                                 y3="0.706763"
                                 z3="-0.918612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.42929"
                                 y3="-0.273624"
                                 z3="1.285977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.178713"
                                 y3="0.425799"
                                 z3="0.335865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.00099"
                                 y3="-0.853064"
                                 z3="-1.714562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.908773"
                                 y3="0.51409"
                                 z3="-2.203552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.55581"
                                 y3="-1.236789"
                                 z3="1.744035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.208847"
                                 y3="1.252616"
                                 z3="-1.660097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.856375"
                                 y3="-0.49264"
                                 z3="2.264704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.190696"
                                 y3="0.752828"
                                 z3="0.571533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                        </bondArray>
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                        <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3   Cl 1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4   P  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">5   O  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="164">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="164">0.74384 1.22401 0.97442 1.01097 1.09020 0.92226 1.80295 1.78351 1.80147 0.22694 0.22884 0.22717 0.92988 0.67963 0.90996 0.92799 0.52925 0.89456 0.74386 1.22398 0.97449 1.01162 1.08516 0.93050 1.78914 1.80118 1.79848 0.22781 0.22717 0.22719 0.75641 0.90616 0.87350 0.68388 0.93429 0.89615 0.74387 1.22397 0.97465 1.01115 1.08647 0.92606 1.80027 1.79134 1.79717 0.22719 0.22781 0.22721 0.89504 0.78225 0.85762 0.89940 0.75240 0.86816 0.74233 1.22716 0.95489 1.02549 1.02402 0.47942 1.83013 1.83132 1.83484 0.16330 0.16338 0.16341 0.59533 0.60611 0.61358 0.38659 0.39179 0.24062 1.13260 0.85906 0.96617 0.99273 1.18183 1.17750 1.01642 0.43872 0.44525 0.28357 1.17436 0.81390 0.69338 0.98415 0.90906 0.76847 0.93544 0.14392 0.08354 0.38234 1.17432 0.81398 0.74775 0.34637 0.85463 0.84277 0.91986 -0.13798 0.15661 -0.19130 1.17438 0.81402 0.75591 0.53169 0.90593 0.80205 0.91419 0.04363 0.20061 0.21292 1.17437 0.81401 0.75431 0.53172 0.91209 0.80563 0.90586 0.06671 0.21511 0.11156 1.17438 0.81413 0.75692 0.50985 0.90482 0.80415 0.91381 0.05891 0.21416 0.06623 1.17439 0.81412 0.75748 0.51423 0.90166 0.79513 0.92401 0.02536 0.17352 0.14132 1.17440 0.81413 0.75813 0.52814 0.92420 0.79182 0.89903 0.15458 0.18360 0.00391 0.49493 0.14161 0.51878 0.23443 0.51279 0.22389 0.51789 0.24347 0.51725 0.24402 0.51783 0.24195</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.2313 -0.5038 -2.2819</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9878</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.4867 -102.2371 -96.3525</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.0175 -5.3884 -3.8460</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.2054 -3.5450 2.3396 -4.0175 -5.3884 -3.8460</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-205.6667 -17.2728 21.2164 -52.8098 4.8962 11.6268 -70.6187 -11.7153 12.8151 3.5721</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2701.2344 -1031.3254 -518.0439 -87.1717 76.7007 -40.5504 68.1884 71.7076 55.1482 -638.3531 -544.1237 -259.9844 7.0839 42.3956 -25.4801</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="1.211706"
                                 y3="-2.455859"
                                 z3="-0.340833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.040399"
                                 y3="-0.145424"
                                 z3="-0.664775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="1.679636"
                                 y3="2.453383"
                                 z3="-0.583075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="2.068052"
                                 y3="0.396267"
                                 z3="0.296535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.041796"
                                 y3="0.325421"
                                 z3="1.876913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.775736"
                                 y3="-0.652531"
                                 z3="-0.681628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.631376"
                                 y3="-0.308488"
                                 z3="-0.309206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.500613"
                                 y3="0.191131"
                                 z3="-1.314072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.105813"
                                 y3="-0.474828"
                                 z3="1.019837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.83651"
                                 y3="0.514524"
                                 z3="-0.993834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.439931"
                                 y3="-0.149333"
                                 z3="1.332517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.307596"
                                 y3="0.344764"
                                 z3="0.328179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.011005"
                                 y3="-0.477216"
                                 z3="-1.74093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.134456"
                                 y3="0.324677"
                                 z3="-2.338487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.434506"
                                 y3="-0.855872"
                                 z3="1.796826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.505318"
                                 y3="0.897189"
                                 z3="-1.771647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.804503"
                                 y3="-0.275388"
                                 z3="2.357185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.344108"
                                 y3="0.597881"
                                 z3="0.575894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                        </bondArray>
                        <formula concise="C7H6Cl3OP"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">237.40706099999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6ClOP.2Cl/c8-7(10-9)6-4-2-1-3-5-6;;/h1-5,7H;;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,8,9,7,6,1,5,4;2;3/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.2;;/rA:18ClCl0Cl0P2O1CC3C3C3C3C3C3HHHHHH/rB:;;;s4;s1s4;s6;s7;s7;s8;s9;s10s11;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 3.666682 0.000000 4.937439 3.511933 0.000000 3.045356 2.260022 2.270750 0.000000 3.652802 3.267458 3.272755 1.582182 0.000000 1.886321 3.303857 3.236271 1.930508 3.017520 0.000000 2.830045 4.688123 3.611608 2.854910 3.510955 1.495669 0.000000 3.912854 5.589067 3.970658 3.920651 4.769600 2.508688 1.419489 0.000000 3.338683 5.424935 4.347697 3.369775 3.358931 2.542987 1.420956 2.458963 0.000000 5.063362 6.916335 4.931883 5.072845 5.663463 3.808911 2.451261 1.411295 2.833549 0.000000 4.631913 6.781140 5.235881 4.657558 4.539563 3.827597 2.447745 2.828898 1.408399 2.451507 0.000000 5.358653 7.430967 5.490823 5.375988 5.569107 4.322951 2.827570 2.446585 2.449076 1.413668 1.416217 0.000000 2.432196 3.231939 3.221197 2.455929 3.846497 1.099185 2.185341 2.633841 3.478901 4.042903 4.632768 4.858721 0.000000 4.150479 5.459069 3.941063 4.147833 5.278084 2.710895 2.184484 1.096053 3.452300 2.177412 3.924949 3.440065 2.367088 0.000000 3.136808 5.156451 4.591807 3.175141 2.744802 2.765640 2.184893 3.451157 1.095244 3.928790 2.176353 3.442833 3.840390 4.357114 0.000000 5.961583 7.697406 5.542399 5.965798 6.664037 4.681580 3.442664 2.174105 3.928415 1.094866 3.444719 2.180260 4.720922 2.504010 5.023655 0.000000 5.306948 7.483436 6.016545 5.332840 4.906959 4.711128 3.439944 3.923760 2.171134 3.443008 1.094873 2.180495 5.602979 5.019808 2.503568 4.348946 0.000000 6.405684 8.508332 6.408711 6.421408 6.522780 5.418273 3.922918 3.438441 3.440108 2.178037 2.180985 1.095348 5.933021 4.343976 4.346155 2.510797 2.511171 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8092308 0.3771370 0.3145724</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= 159 159 160 160 160 MxSgAt= 18 MxSgA2= 18.</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 5050 NPrTT= 23702 LenC2= 4418 LenP2D= 13733.</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= 164 RedAO= T EigKep= 1.08D-03 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 160 160 160 160 160 MxSgAt= 18 MxSgA2= 18.</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">-2065.74978108923</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.99096200173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.758819087503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2066.01444974761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.023487745885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2066.12059810706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.106148359443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2066.15470719833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034109091276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2066.15742735179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002720153461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2066.15824586288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000818511083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2066.15831897271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073109837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2066.15832217687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003204155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2066.15833336671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011189839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2066.15831924691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000014119795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2066.15833426203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015015121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2066.15833481374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000551704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2066.15833491273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2066.15833491615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2066.15833491627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2066.15833491632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</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">-2066.15833492</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.060907060983e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.197519631527e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.918515501404e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=93884437.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101242 IEndB=      101242 NGot=   402653184 MDV=   311014728</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311014728 LenY=   310987391</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=  13530 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.27129256e+00 -1.98215393e-01 -8.97778901e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="18">17 17 17 15 8 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016828890 -0.031064517 0.013039278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.078035035 -0.015762755 -0.033700922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026568437 0.070018736 -0.040143326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031244147 -0.062835854 -0.058391390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000297084 0.011471279 0.126858708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014170982 0.021499843 -0.018640668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007065072 -0.004854670 -0.007441823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000975383 -0.001328439 -0.005593873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003530076 -0.002606992 0.008494924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006084765 0.005425647 -0.007093651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002210137 -0.002700695 0.009840956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010001800 0.003800268 0.001582482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001524203 0.007666670 0.013821530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001937663 0.000165740 -0.003796938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001405024 -0.001053818 0.000114377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002011793 0.001721354 -0.002849891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001259866 -0.000699674 0.003115532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003916360 0.001137875 0.000784696</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.126858708</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.028085857</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">-2066.21727406847</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2066.21728749936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013430890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2066.21727979390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007705459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2066.21728778073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007986829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2066.21728810927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000328546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2066.21728811771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2066.21728811807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2066.21728811809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2066.21728811808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-2066.21728812</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">2.059493981517e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.075226309603e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.858480577589e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=93884437.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101242 IEndB=      101242 NGot=   402653184 MDV=   311014728</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311014728 LenY=   310987391</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=  13530 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="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
                     <array dataType="xsd:string" dictRef="x:label" size="164">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="164">-100.731558 -100.721176 -100.720452 -76.518850 -18.803474 -10.028123 -9.961990 -9.945136 -9.939870 -9.939554 -9.938201 -9.936653 -9.209861 -9.199180 -9.198470 -7.036395 -7.024737 -7.023746 -7.021985 -7.021169 -7.011632 -7.011484 -7.011121 -7.010868 -6.491143 -4.708064 -4.707791 -4.705487 -0.942538 -0.835358 -0.800410 -0.777472 -0.755158 -0.728696 -0.708697 -0.662285 -0.585246 -0.580006 -0.541381 -0.496743 -0.464024 -0.448642 -0.432463 -0.418292 -0.414844 -0.405364 -0.396047 -0.384533 -0.354325 -0.344343 -0.334094 -0.309252 -0.303987 -0.300660 -0.295092 -0.290536 -0.289939 -0.279926 -0.278759 -0.258553 -0.255922 -0.163563 -0.116541 -0.079431 -0.068414 -0.046907 -0.024392 0.021641 0.071325 0.076177 0.080726 0.107155 0.116753 0.128531 0.141623 0.158546 0.190800 0.204810 0.235239 0.240983 0.247139 0.268295 0.281529 0.302636 0.307677 0.318216 0.332023 0.339072 0.351916 0.359588 0.365747 0.368340 0.379656 0.393730 0.400370 0.405496 0.432796 0.447551 0.451102 0.470960 0.500886 0.556307 0.563781 0.574205 0.586282 0.589985 0.601470 0.617295 0.637013 0.643712 0.663310 0.677510 0.685759 0.703721 0.709059 0.713388 0.736182 0.752286 0.767824 0.785326 0.813294 0.833292 0.871514 0.885783 0.904917 0.945959 0.967582 1.008021 1.056255 1.078092 1.143880 1.169603 1.246133 1.295706 1.408254 1.463066 4.578178 4.604293 4.679381 5.820423 5.846329 5.860482 5.865511 5.876553 5.880082 5.890767 5.908518 5.911652 6.186247 8.547284 8.569236 8.665500 22.269942 22.481400 22.520369 22.559477 22.615288 22.646400 22.740503 41.401657 166.548175 217.402762 217.433915 217.539175</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="164">137.017051 137.017141 137.017158 106.132039 29.118624 15.956517 15.955332 15.954978 15.956082 15.954523 15.955832 15.955706 21.398805 21.399004 21.398989 20.479260 20.480186 20.480542 20.497919 20.499007 20.498232 20.498509 20.497945 20.498366 15.604805 14.673181 14.668841 14.673397 2.760009 1.904247 1.933168 2.936520 3.160177 2.081731 1.618951 2.055427 1.721349 1.672162 1.962563 1.111845 1.414108 1.534170 1.807388 1.601893 1.415339 1.270019 2.008972 2.286423 1.111498 1.463547 1.380036 2.198487 2.267724 2.284116 2.341508 2.377759 2.276870 2.408205 2.448388 1.264236 1.430187 3.105102 2.429304 2.265307 1.544834 2.289632 2.210496 2.059199 1.245098 1.669841 1.402872 1.168290 1.178565 1.314071 1.393924 1.605966 0.945416 1.091883 1.461016 1.399646 1.246516 1.414881 1.465064 1.778001 1.809005 1.745139 1.884024 1.948903 1.724561 1.981590 2.041869 1.913714 1.854505 1.969634 2.314934 1.952353 2.360403 1.821013 2.646248 2.332428 2.427801 2.906947 2.308976 2.964096 2.487195 3.343172 3.074691 2.404942 2.359189 2.525227 3.034819 2.916788 2.913015 2.989395 3.052538 2.821772 3.007533 3.033071 3.059677 3.522658 2.858895 3.178320 3.013524 2.941009 2.994625 3.056468 3.182872 3.108024 3.169781 2.941660 2.564236 2.814336 2.729091 2.721446 4.923458 2.901780 11.452645 11.488033 11.517515 16.540064 16.530576 16.517765 16.541742 16.547399 16.514742 16.563778 16.517122 16.553999 25.365852 34.707558 34.725957 34.763499 57.408369 57.410119 57.405905 57.400015 57.387473 57.396344 57.380999 105.853343 431.401453 561.603748 561.637273 561.762827</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.059493981517D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT986.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-27T07:54:29.000+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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl Cl Cl P O C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.092138 -0.090963 -0.092038 0.726280 -0.493853 -0.888551 0.473010 -0.355337 -0.291354 -0.217356 -0.221201 -0.231944 0.363466 0.246789 0.263317 0.238634 0.238737 0.240225</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="56">-10.02812 -9.96199 -9.94514 -9.93987 -9.93955 -9.93820 -9.93665 -9.20986 -9.19918 -9.19847 -7.03639 -7.02474 -7.02375 -7.02198 -7.02117 -7.01163 -7.01148 -7.01112 -7.01087 -6.49114 -4.70806 -4.70779 -4.70549 -0.94254 -0.83536 -0.80041 -0.77747 -0.75516 -0.72870 -0.70870 -0.66228 -0.58525 -0.58001 -0.54138 -0.49674 -0.46402 -0.44864 -0.43246 -0.41829 -0.41484 -0.40536 -0.39605 -0.38453 -0.35432 -0.34434 -0.33409 -0.30925 -0.30399 -0.30066 -0.29509 -0.29054 -0.28994 -0.27993 -0.27876 -0.25855 -0.25592</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="164">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="164">0.74387 1.22397 0.97478 1.01136 1.09267 0.92381 1.80221 1.78156 1.80265 0.22735 0.22958 0.22738 0.91647 0.64706 0.92150 0.93725 0.53886 0.94245 0.74389 1.22395 0.97484 1.01220 1.09116 0.93255 1.78728 1.80049 1.79809 0.22948 0.22817 0.22832 0.71173 0.88658 0.85562 0.75177 0.96182 0.93154 0.74388 1.22396 0.97475 1.01232 1.08946 0.93259 1.80086 1.78641 1.79868 0.22821 0.22967 0.22831 0.89052 0.69897 0.86272 0.97715 0.74096 0.94553 0.74245 1.22698 0.95796 1.02418 1.03665 0.58346 1.82749 1.82694 1.83142 0.16611 0.16642 0.16490 0.52487 0.51479 0.57099 0.41249 0.41538 0.20235 1.13280 0.85896 0.97872 1.00787 1.17118 1.15997 0.95186 0.46670 0.46132 0.31183 1.17452 0.81385 0.70313 1.02082 0.88465 0.71928 0.94259 0.14562 0.13236 0.37116 1.17436 0.81405 0.75349 0.34483 0.84993 0.82504 0.92431 -0.19726 0.15450 -0.24910 1.17442 0.81404 0.75716 0.55803 0.90676 0.76887 0.92607 0.09217 0.21081 0.19152 1.17440 0.81402 0.75601 0.55865 0.92301 0.76816 0.91543 0.07898 0.21641 0.09766 1.17442 0.81415 0.75760 0.52074 0.90828 0.77493 0.92199 0.06007 0.22474 0.05056 1.17442 0.81414 0.75810 0.52604 0.90196 0.76671 0.93568 -0.00095 0.20512 0.13470 1.17445 0.81414 0.75993 0.53888 0.93046 0.75689 0.90487 0.14548 0.20837 -0.01094 0.50345 0.12996 0.51450 0.24425 0.51025 0.21220 0.51433 0.24551 0.51407 0.24538 0.51442 0.24483</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl Cl Cl P O C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.055203 -0.149468 -0.164942 0.804179 -0.501213 -0.907970 0.605849 -0.399849 -0.302727 -0.207471 -0.215926 -0.222523 0.366590 0.241254 0.277550 0.240159 0.240549 0.240758</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">-1.94612157e+00 -2.02223074e-01 -7.86723461e-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">-4.9465 -0.5140 -1.9997</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.3601</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.9324 -105.4180 -95.7354</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.8958 -4.0418 -2.3808</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.0962 -5.3894 4.2932 -3.8958 -4.0418 -2.3808</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-263.4205 -15.9948 14.8477 -64.4015 6.4105 9.7031 -86.3883 -5.6178 13.2813 4.2122</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3176.3355 -1078.8037 -549.6901 -74.2912 73.0402 -37.4562 18.4943 53.2711 5.6413 -741.5604 -624.8949 -279.5831 -2.4977 38.6858 -17.2775</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">-2066.2172881</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.523E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.968E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.8150132,-4.0068844,3.1918712,-2.8964077,-3.0049999,-1.770062</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H6Cl3O1P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.9461216 -0.2022231 -0.7867235</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="1.21170576"
                        y3="-2.45585934"
                        z3="-0.34083343">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000010653 -0.000047003 -0.000004785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000002726 0.000003032 -0.000001334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000014550 -0.000006855 0.000018214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000010171 -0.000012685 -0.000042231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000019596 -0.000011977 0.000050677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000047572 0.000056647 -0.000031120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000049010 -0.000003846 0.000019826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000022169 0.000000900 -0.000001339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000032857 -0.000004037 0.000008370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000007467 0.000015260 -0.000001436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000021581 -0.000007917 -0.000005691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000009084 0.000005381 -0.000011151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000009382 -0.000007801 0.000009205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000006558 0.000013258 0.000001326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001751 -0.000004801 -0.000004097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000004128 0.000014504 0.000001284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000005045 -0.000005876 -0.000004776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001848 0.000003816 -0.000000942</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.04039893"
                        y3="-0.14542361"
                        z3="-0.66477458"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="1.67963563"
                        y3="2.45338331"
                        z3="-0.58307486"/>
                  <atom elementType="P"
                        id="a4"
                        x3="2.06805151"
                        y3="0.39626736"
                        z3="0.29653532"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.04179614"
                        y3="0.32542057"
                        z3="1.87691264"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.77573555"
                        y3="-0.65253061"
                        z3="-0.68162757"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.63137576"
                        y3="-0.30848791"
                        z3="-0.30920582"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.50061331"
                        y3="0.19113088"
                        z3="-1.31407179"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.10581257"
                        y3="-0.47482765"
                        z3="1.01983746"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.83650974"
                        y3="0.51452364"
                        z3="-0.99383358"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.43993099"
                        y3="-0.14933263"
                        z3="1.33251664"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.30759627"
                        y3="0.34476389"
                        z3="0.32817853"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.0110045"
                        y3="-0.47721649"
                        z3="-1.74092959"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.13445571"
                        y3="0.32467691"
                        z3="-2.33848739"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.43450573"
                        y3="-0.85587187"
                        z3="1.79682646"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.50531821"
                        y3="0.89718888"
                        z3="-1.77164691"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.80450301"
                        y3="-0.2753875"
                        z3="2.35718464"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.34410774"
                        y3="0.59788116"
                        z3="0.57589383"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">237.40706099999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H6ClOP.2Cl/c8-7(10-9)6-4-2-1-3-5-6;;/h1-5,7H;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,8,9,7,6,1,5,4;2;3/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.2;;/rA:18ClCl0Cl0P2O1CC3C3C3C3C3C3HHHHHH/rB:;;;s4;s1s4;s6;s7;s7;s8;s9;s10s11;s6;s8;s9;s10;s11;s12;/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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000283503</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">48</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H6Cl3OP)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="1.21171"
                        y3="-2.45586"
                        z3="-0.34083"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.0404"
                        y3="-0.14542"
                        z3="-0.66478"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="1.67964"
                        y3="2.45338"
                        z3="-0.58308"/>
                  <atom elementType="P"
                        id="a4"
                        x3="2.06805"
                        y3="0.39627"
                        z3="0.29654"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.0418"
                        y3="0.32542"
                        z3="1.87691"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.77574"
                        y3="-0.65253"
                        z3="-0.68163"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.63138"
                        y3="-0.30849"
                        z3="-0.30921"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.50061"
                        y3="0.19113"
                        z3="-1.31407"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.10581"
                        y3="-0.47483"
                        z3="1.01984"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.83651"
                        y3="0.51452"
                        z3="-0.99383"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.43993"
                        y3="-0.14933"
                        z3="1.33252"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.3076"
                        y3="0.34476"
                        z3="0.32818"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.0110"
                        y3="-0.47722"
                        z3="-1.74093"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.13446"
                        y3="0.32468"
                        z3="-2.33849"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.43451"
                        y3="-0.85587"
                        z3="1.79683"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.50532"
                        y3="0.89719"
                        z3="-1.77165"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.8045"
                        y3="-0.27539"
                        z3="2.35719"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.34411"
                        y3="0.59788"
                        z3="0.57589"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
               </bondArray>
               <formula concise="C7H6Cl3OP"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">237.40706099999994</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/C7H6ClOP.2Cl/c8-7(10-9)6-4-2-1-3-5-6;;/h1-5,7H;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,8,9,7,6,1,5,4;2;3/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.2;;/rA:18ClCl0Cl0P2O1CC3C3C3C3C3C3HHHHHH/rB:;;;s4;s1s4;s6;s7;s7;s8;s9;s10s11;s6;s8;s9;s10;s11;s12;/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-10846.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=000283503-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000283503</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">35 35 35 31 16 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">3 3 3 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000137 0.000043 0.111708 0.037594</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.573420e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1091.0344421701</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">360</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">61</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">61</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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="1.211706"
                                 y3="-2.455859"
                                 z3="-0.340833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.040399"
                                 y3="-0.145424"
                                 z3="-0.664775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="1.679636"
                                 y3="2.453383"
                                 z3="-0.583075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="2.068052"
                                 y3="0.396267"
                                 z3="0.296535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.041796"
                                 y3="0.325421"
                                 z3="1.876913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.775736"
                                 y3="-0.652531"
                                 z3="-0.681628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.631376"
                                 y3="-0.308488"
                                 z3="-0.309206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.500613"
                                 y3="0.191131"
                                 z3="-1.314072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.105813"
                                 y3="-0.474828"
                                 z3="1.019837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.83651"
                                 y3="0.514524"
                                 z3="-0.993834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.439931"
                                 y3="-0.149333"
                                 z3="1.332517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.307596"
                                 y3="0.344764"
                                 z3="0.328179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.011005"
                                 y3="-0.477216"
                                 z3="-1.74093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.134456"
                                 y3="0.324677"
                                 z3="-2.338487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.434506"
                                 y3="-0.855872"
                                 z3="1.796826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.505318"
                                 y3="0.897189"
                                 z3="-1.771647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.804503"
                                 y3="-0.275388"
                                 z3="2.357185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.344108"
                                 y3="0.597881"
                                 z3="0.575894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                        </bondArray>
                        <formula concise="C7H6Cl3OP"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">237.40706099999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6ClOP.2Cl/c8-7(10-9)6-4-2-1-3-5-6;;/h1-5,7H;;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,8,9,7,6,1,5,4;2;3/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.2;;/rA:18ClCl0Cl0P2O1CC3C3C3C3C3C3HHHHHH/rB:;;;s4;s1s4;s6;s7;s7;s8;s9;s10s11;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 3.666681 0.000000 4.937438 3.511933 0.000000 3.045355 2.260022 2.270750 0.000000 3.652802 3.267459 3.272755 1.582183 0.000000 1.886320 3.303856 3.236271 1.930508 3.017521 0.000000 2.830045 4.688123 3.611608 2.854910 3.510955 1.495670 0.000000 3.912854 5.589067 3.970658 3.920651 4.769600 2.508688 1.419489 0.000000 3.338683 5.424935 4.347697 3.369776 3.358931 2.542988 1.420956 2.458963 0.000000 5.063362 6.916335 4.931883 5.072846 5.663463 3.808912 2.451261 1.411296 2.833549 0.000000 4.631913 6.781141 5.235882 4.657558 4.539563 3.827597 2.447745 2.828899 1.408399 2.451508 0.000000 5.358653 7.430967 5.490823 5.375988 5.569106 4.322951 2.827570 2.446585 2.449075 1.413669 1.416217 0.000000 2.432197 3.231938 3.221196 2.455928 3.846498 1.099185 2.185342 2.633841 3.478902 4.042904 4.632768 4.858722 0.000000 4.150479 5.459069 3.941063 4.147834 5.278084 2.710895 2.184484 1.096053 3.452299 2.177412 3.924949 3.440065 2.367089 0.000000 3.136807 5.156451 4.591807 3.175141 2.744802 2.765641 2.184893 3.451157 1.095244 3.928790 2.176352 3.442833 3.840391 4.357114 0.000000 5.961583 7.697406 5.542399 5.965799 6.664036 4.681581 3.442664 2.174106 3.928414 1.094865 3.444719 2.180261 4.720922 2.504010 5.023655 0.000000 5.306947 7.483436 6.016546 5.332841 4.906959 4.711129 3.439944 3.923761 2.171134 3.443009 1.094873 2.180495 5.602980 5.019808 2.503567 4.348946 0.000000 6.405684 8.508332 6.408712 6.421408 6.522780 5.418274 3.922918 3.438442 3.440108 2.178037 2.180985 1.095348 5.933021 4.343975 4.346155 2.510797 2.511171 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H6Cl3OP</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="-0.466471"
                                 y3="2.46459"
                                 z3="-0.403051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.345683"
                                 y3="0.194276"
                                 z3="-0.383868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-1.025826"
                                 y3="-2.438199"
                                 z3="-0.235501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="-1.329228"
                                 y3="-0.312161"
                                 z3="0.502208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.209227"
                                 y3="-0.120805"
                                 z3="2.068185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.079973"
                                 y3="0.631914"
                                 z3="-0.626926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.340905"
                                 y3="0.28884"
                                 z3="-0.310012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.141668"
                                 y3="-0.304035"
                                 z3="-1.321063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.895041"
                                 y3="0.546963"
                                 z3="0.972728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.488731"
                                 y3="-0.629076"
                                 z3="-1.05362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.239851"
                                 y3="0.219282"
                                 z3="1.232914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.039164"
                                 y3="-0.368016"
                                 z3="0.222049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.379709"
                                 y3="0.380666"
                                 z3="-1.654175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.713996"
                                 y3="-0.5083"
                                 z3="-2.309347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.276594"
                                 y3="1.000115"
                                 z3="1.754863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.104609"
                                 y3="-1.083857"
                                 z3="-1.836306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.665837"
                                 y3="0.416132"
                                 z3="2.222123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="5.08426"
                                 y3="-0.622463"
                                 z3="0.428976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                        </bondArray>
                        <formula concise="C7H6Cl3OP"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">237.40706099999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6ClOP.2Cl/c8-7(10-9)6-4-2-1-3-5-6;;/h1-5,7H;;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,8,9,7,6,1,5,4;2;3/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.2;;/rA:18ClCl0Cl0P2O1CC3C3C3C3C3C3HHHHHH/rB:;;;s4;s1s4;s6;s7;s7;s8;s9;s10s11;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8092309 0.3771369 0.3145724</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= 5050 NPrTT= 23702 LenC2= 4418 LenP2D= 13733.</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= 164 RedAO= T EigKep= 1.08D-03 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 160 160 160 160 160 MxSgAt= 18 MxSgA2= 18.</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">-2065.81428584040</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.63554403570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.178741804705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2065.25877258892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.623228553220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2066.09536723861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.836594649691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2066.12009228463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024725046024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2066.21245047984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092358195205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2066.21569586907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003245389239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2066.21694858257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001252713493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2066.21706340916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000114826588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2066.21709527727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031868119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2066.21709883660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003559321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2066.21731344002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000214603424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2066.21730802495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005415071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2066.21731404025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006015304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2066.21731396443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000075825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2066.21731421650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000252075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2066.21731422224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2066.21731422249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2066.21731422251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2066.21731422251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2066.21731422</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.059494066102e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.075226417387e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.858480594892e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=93884701.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101506 IEndB=      101506 NGot=   402653184 MDV=   311014464</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311014464 LenY=   310987127</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=  13530 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=    18.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     19 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=111111111111111111</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= 402652836 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=93788875.</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= 13530 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 0 Test12= 1.10D-14 1.75D-09 XBig12= 5.32D+02 9.35D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 54 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 1 Test12= 1.10D-14 1.75D-09 XBig12= 1.06D+02 1.79D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 2 Test12= 1.10D-14 1.75D-09 XBig12= 1.24D+00 2.19D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 3 Test12= 1.10D-14 1.75D-09 XBig12= 2.56D-03 8.30D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">49 vectors produced by pass 4 Test12= 1.10D-14 1.75D-09 XBig12= 1.30D-06 1.28D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 1.10D-14 1.75D-09 XBig12= 1.23D-10 1.34D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.10D-14 1.75D-09 XBig12= 1.95D-14 1.88D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 278 with 57 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 139.95 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">189.502 -17.503 120.234 9.603 12.486 110.111</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">367.260 -58.163 270.028 42.737 57.640 280.327</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">PT612S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-27T07:57:08.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-100.73156 -100.72117 -100.72045 -76.51885 -18.80347 -10.02812 -9.96199 -9.94514 -9.93987 -9.93955 -9.93820 -9.93665 -9.20986 -9.19918 -9.19847 -7.03639 -7.02474 -7.02375 -7.02198 -7.02117 -7.01163 -7.01148 -7.01112 -7.01087 -6.49114 -4.70806 -4.70779 -4.70548 -0.94254 -0.83536 -0.80041 -0.77747 -0.75516 -0.72870 -0.70870 -0.66229 -0.58525 -0.58001 -0.54138 -0.49674 -0.46402 -0.44864 -0.43246 -0.41829 -0.41484 -0.40536 -0.39605 -0.38453 -0.35432 -0.34434 -0.33409 -0.30926 -0.30399 -0.30066 -0.29510 -0.29053 -0.28994 -0.27993 -0.27876 -0.25855 -0.25592</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="103">-0.16357 -0.11654 -0.07943 -0.06842 -0.04691 -0.02439 0.02164 0.07133 0.07617 0.08073 0.10715 0.11675 0.12853 0.14162 0.15855 0.19079 0.20480 0.23521 0.24098 0.24713 0.26826 0.28153 0.30264 0.30766 0.31821 0.33201 0.33908 0.35193 0.35962 0.36575 0.36835 0.37966 0.39374 0.40038 0.40549 0.43280 0.44755 0.45110 0.47097 0.50090 0.55632 0.56379 0.57420 0.58630 0.58998 0.60148 0.61730 0.63703 0.64374 0.66331 0.67751 0.68576 0.70374 0.70910 0.71339 0.73619 0.75228 0.76782 0.78534 0.81333 0.83332 0.87149 0.88579 0.90490 0.94596 0.96758 1.00804 1.05626 1.07809 1.14387 1.16959 1.24613 1.29568 1.40824 1.46306 4.57818 4.60428 4.67938 5.82042 5.84633 5.86049 5.86551 5.87656 5.88011 5.89078 5.90852 5.91165 6.18625 8.54729 8.56925 8.66550 22.26994 22.48140 22.52037 22.55948 22.61529 22.64640 22.74051 41.40166 166.54818 217.40276 217.43392 217.53918</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl Cl Cl P O C C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="18">0.055175 -0.149470 -0.164948 0.804270 -0.501226 -0.908057 0.605870 -0.399864 -0.302712 -0.207450 -0.215926 -0.222536 0.366611 0.241267 0.277548 0.240150 0.240540 0.240758</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">Cl Cl Cl P O C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">0.055175 -0.149470 -0.164948 0.804270 -0.501226 -0.541446 0.605870 -0.158597 -0.025163 0.032699 0.024614 0.018221</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">1.89948104e+00 1.01422284e-01 -9.10069684e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.89502040e+02 -1.75030323e+01 1.20233697e+02 9.60270600e+00 1.24858407e+01 1.10111154e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.9191 -0.0014 0.0029 0.0031 4.2013 6.5958 27.3553 37.3724 62.8601</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="48">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="48">27.1671 37.2275 62.8442 108.6604 113.3697 134.7402 169.9076 181.3136 215.4122 238.1127 272.7901 309.1126 395.5220 420.3225 444.6184 496.3147 579.1478 605.6823 647.1682 671.9159 693.3655 783.2277 821.6431 845.2814 931.4754 979.5717 988.2734 1004.4002 1025.8236 1041.2768 1087.2985 1175.9211 1180.4471 1196.1582 1209.0324 1241.0437 1333.9505 1388.6384 1441.9123 1478.3776 1587.7306 1604.8508 3110.9520 3134.0062 3140.2307 3149.7862 3161.3839 3174.5583</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="48">6.9355 6.2906 9.2245 15.7546 15.7736 12.8642 11.9579 11.3804 6.9448 16.3722 7.9222 10.8011 2.8194 11.6219 25.9362 4.5983 7.0569 6.3476 5.3685 6.2248 1.6650 1.9839 4.9772 1.2553 1.4110 1.3973 6.1177 1.3410 2.2479 11.8452 1.6240 1.1596 1.0927 1.1132 1.3589 2.2912 1.2600 8.2914 2.1885 2.1985 5.8820 5.9161 1.0876 1.0865 1.0881 1.0924 1.0968 1.1018</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="48">0.0030 0.0051 0.0215 0.1096 0.1194 0.1376 0.2034 0.2204 0.1899 0.5469 0.3473 0.6081 0.2599 1.2097 3.0209 0.6674 1.3946 1.3720 1.3248 1.6558 0.4716 0.7170 1.9797 0.5284 0.7213 0.7900 3.5204 0.7971 1.3937 7.5671 1.1312 0.9447 0.8971 0.9384 1.1703 2.0791 1.3210 9.4201 2.6809 2.8310 8.7364 8.9775 6.2015 6.2876 6.3219 6.3853 6.4587 6.5419</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="48">0.4413 0.0210 0.9118 0.4538 0.6115 2.1507 3.7633 7.7355 3.1841 0.6628 6.6826 7.5417 3.1334 111.7823 111.7142 52.9178 6.8399 0.6072 33.1057 25.2433 79.1030 17.1587 7.3415 0.4272 0.3856 0.2191 2.0896 0.1862 3.0437 58.8611 13.3651 9.6902 5.6847 3.6140 15.2547 46.1886 2.4587 1.8651 19.0669 1.3555 2.8739 16.5344 1.0220 1.1485 0.5962 10.7570 14.5956 17.7121</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="18">17 17 17 15 8 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2592">0.03 0.03 0.08 0.01 -0.07 -0.16 0.08 0.00 0.19 -0.03 0.04 0.01 -0.13 0.15 0.01 -0.02 0.02 0.02 -0.02 -0.02 -0.01 0.00 0.18 -0.11 -0.03 -0.23 0.03 0.01 0.16 -0.16 -0.03 -0.25 -0.01 -0.01 -0.06 -0.11 -0.03 0.06 0.02 0.02 0.34 -0.15 -0.05 -0.37 0.11 0.02 0.31 -0.23 -0.04 -0.41 0.03 0.00 -0.07 -0.14 -0.01 0.08 0.16 0.00 -0.09 -0.10 0.15 0.04 0.01 0.00 0.03 -0.01 -0.07 0.04 -0.01 -0.02 0.10 0.03 -0.02 0.06 -0.01 -0.13 -0.17 0.03 0.06 0.18 -0.07 -0.15 -0.27 0.02 0.04 0.08 -0.09 -0.07 -0.15 -0.04 -0.04 0.16 0.02 -0.19 -0.27 0.08 0.14 0.35 -0.11 -0.23 -0.45 0.06 0.11 0.18 -0.14 -0.08 -0.23 -0.05 -0.05 0.09 -0.16 -0.06 -0.09 0.18 0.21 0.10 -0.08 0.05 0.06 -0.02 0.14 0.05 -0.03 -0.02 0.08 -0.08 -0.04 0.06 -0.03 0.00 0.09 -0.02 -0.12 -0.09 0.03 -0.06 -0.06 0.06 -0.17 -0.25 0.12 -0.15 -0.24 0.14 -0.02 0.04 -0.07 0.06 0.20 -0.07 -0.14 -0.11 0.02 -0.03 -0.05 0.08 -0.24 -0.38 0.18 -0.19 -0.38 0.21 0.37 0.02 -0.05 -0.26 -0.25 0.10 0.03 0.15 -0.15 -0.14 0.08 0.03 -0.23 0.09 0.04 0.00 -0.06 0.07 -0.02 -0.18 0.09 -0.02 -0.14 0.07 0.02 -0.10 0.06 0.05 0.06 -0.02 0.09 0.10 -0.03 0.11 0.21 -0.08 0.00 -0.07 0.07 -0.06 -0.23 0.10 0.02 -0.15 0.08 0.05 0.12 -0.05 0.13 0.19 -0.07 0.18 0.41 -0.16 -0.07 -0.08 -0.20 0.08 0.28 -0.04 0.32 0.08 -0.06 -0.09 -0.05 0.17 -0.34 -0.26 0.22 -0.08 -0.11 0.16 -0.07 -0.09 0.12 -0.13 -0.06 0.05 0.02 -0.08 0.07 -0.09 0.01 -0.07 0.06 -0.02 -0.05 0.01 0.03 -0.12 -0.10 -0.27 0.20 -0.21 -0.08 0.09 0.07 -0.11 0.13 -0.14 0.04 -0.13 0.14 -0.01 -0.08 0.04 0.09 -0.22 0.13 -0.06 0.17 -0.14 0.24 0.10 0.24 -0.13 0.12 -0.06 -0.05 -0.18 0.03 0.03 -0.20 -0.05 -0.05 -0.17 -0.08 -0.12 -0.14 0.02 -0.12 -0.07 -0.19 -0.04 -0.11 0.03 0.02 0.05 -0.19 0.10 0.00 -0.07 0.15 0.06 -0.06 0.10 -0.21 0.10 -0.19 -0.09 -0.29 -0.06 -0.18 0.13 0.05 0.11 -0.27 0.19 0.02 -0.05 0.28 0.13 0.27 0.15 -0.06 0.18 -0.06 -0.08 -0.06 -0.04 0.05 0.05 -0.05 0.11 0.12 -0.31 0.14 -0.13 0.07 -0.02 -0.16 0.01 -0.09 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                        inline="InChI=1S/C7H6ClOP.2Cl/c8-7(10-9)6-4-2-1-3-5-6;;/h1-5,7H;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,8,9,7,6,1,5,4;2;3/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.2;;/rA:18ClCl0Cl0P2O1CC3C3C3C3C3C3HHHHHH/rB:;;;s4;s1s4;s6;s7;s7;s8;s9;s10s11;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
