<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000235302</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="2.48371"
                        y3="2.73202"
                        z3="0.50448"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.94866"
                        y3="-2.5200"
                        z3="-0.52285"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.55354"
                        y3="-0.36639"
                        z3="-0.27346"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.42396"
                        y3="-0.18518"
                        z3="1.05227"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.21286"
                        y3="-0.11599"
                        z3="-0.16968"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.48932"
                        y3="0.74478"
                        z3="-0.09338"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.8532"
                        y3="0.06527"
                        z3="-0.23308"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.57775"
                        y3="-1.27039"
                        z3="-0.36829"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.35972"
                        y3="1.13546"
                        z3="0.10236"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.75352"
                        y3="1.20415"
                        z3="0.17147"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.95658"
                        y3="-1.13037"
                        z3="-0.28547"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.57834"
                        y3="0.09672"
                        z3="-0.0163"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.34562"
                        y3="1.18205"
                        z3="0.91099"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.29823"
                        y3="1.49435"
                        z3="-0.87895"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.77217"
                        y3="-0.88023"
                        z3="-0.80558"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.59704"
                        y3="0.73338"
                        z3="-0.71063"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.10176"
                        y3="-2.22707"
                        z3="-0.57883"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.2418"
                        y3="2.02599"
                        z3="0.25726"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.66308"
                        y3="0.17789"
                        z3="0.04316"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.91658"
                        y3="-0.88403"
                        z3="1.52041"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
               </bondArray>
               <formula concise="C8H8Cl2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.9903999999999</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/C8H8Cl2O2/c9-6-3-7(10)5-8(4-6)12-2-1-11/h3-5,11H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,12,8,9,11,10,5,2,1,4,3/E:(4,5)(6,7)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20ClClOOC3CCC3C3C3C3C3HHHHHHHH/rB:;;;s3;s3;s4s6;s5;s5;s1s9;s2s8;s10s11;s6;s6;s7;s7;s8;s9;s12;s4;/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-14588.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=000235302.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000235302</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">35 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">10 11 5 6 7 20 8 9 7 13 14 15 16 11 17 10 18 12 12 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.7258 1.7238 1.3678 1.4638 1.4285 0.9823 1.4132 1.4028 1.5302 1.1048 1.1025 1.1083 1.108 1.3884 1.0891 1.3972 1.0858 1.3935 1.4017 1.0894</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">5 7 3 3 8 3 3 3 7 7 13 4 4 4 6 6 15 5 5 11 5 5 10 1 1 9 2 2 8 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">3 4 5 5 5 6 6 6 6 6 6 7 7 7 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="32">6 20 8 9 9 7 13 14 13 14 14 6 15 16 15 16 16 11 17 17 10 18 18 9 12 12 8 12 12 11 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="32">118.5733 110.3136 112.8389 125.316 121.8451 102.7952 109.216 108.5196 112.0049 113.0384 110.8631 110.5996 110.1475 103.0201 111.152 111.7124 109.9292 117.6992 120.014 122.2868 117.426 122.2233 120.3506 118.3677 118.6274 123.0049 118.8182 118.4812 122.7007 117.3242 121.5194 121.1565</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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 D40 D41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">6 6 5 5 5 20 20 20 3 3 9 9 3 3 8 8 3 3 3 13 13 13 14 14 14 5 5 17 17 5 5 18 18 1 1 9 9 2 2 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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="41">5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="41">8 9 7 13 14 6 15 16 11 17 11 17 10 18 10 18 4 15 16 4 15 16 4 15 16 2 12 2 12 1 12 1 12 11 19 11 19 10 19 10 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="41">-179.8222 0.1455 -178.1441 -59.0624 61.9018 -69.3133 53.9522 171.1777 179.9786 0.0321 0.0096 -179.9369 -179.9703 0.118 -0.0053 -179.9171 99.7833 -22.8986 -146.0916 -17.3338 -140.0157 96.7914 -143.4391 93.879 -29.314 179.9963 -0.0082 -0.0585 179.937 179.9868 -0.0007 -0.0997 179.9128 -179.9853 0.0221 0.0022 -179.9904 179.998 -0.0094 0.0025 179.9951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">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|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">103</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">120</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">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 4656 NPrTT= 22852 LenC2= 4113 LenP2D= 13672.</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= 152 RedAO= T EigKep= 6.52D-04 NBF= 152</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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 7 out of a maximum of 103</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="54">0.00262 0.00655 0.00857 0.01991 0.02071 0.02079 0.02103 0.02117 0.02128 0.02129 0.02145 0.02160 0.02179 0.05188 0.05727 0.05929 0.06262 0.10923 0.11770 0.13228 0.13608 0.15967 0.15982 0.16058 0.16347 0.19487 0.21973 0.22729 0.23552 0.23654 0.24987 0.25000 0.25834 0.26984 0.28681 0.30675 0.32684 0.32903 0.33040 0.33137 0.33340 0.34897 0.35020 0.35415 0.37142 0.41062 0.42194 0.42421 0.45464 0.45810 0.46432 0.48338 0.49842 0.51652</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.70001062D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00202153 0.00000255 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000229 0.00000104 0.00000104</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="93">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="93">3.44305 3.43939 2.64122 2.79868 2.76382 1.87333 2.68087 2.67921 2.88628 2.09292 2.09578 2.09709 2.08424 2.64920 2.06386 2.66095 2.06268 2.65701 2.66836 2.06251 2.06623 1.88408 2.01257 2.16065 2.10996 1.83973 1.91054 1.91722 1.92832 1.94535 1.92097 1.95022 1.94555 1.84190 1.91059 1.91344 1.90043 2.06503 2.08961 2.12854 2.05749 2.13179 2.09390 2.06101 2.06895 2.15322 2.07156 2.06398 2.14765 2.03302 2.12605 2.12412 3.13542 -0.00962 -3.09475 -1.02053 1.09062 -1.00943 1.13468 -3.08802 3.13985 0.00092 0.00161 -3.13733 -3.14005 0.00135 -0.00209 3.13930 1.14832 -1.01558 -3.09917 -0.91401 -3.07790 1.12169 -3.05567 1.06362 -1.01997 -3.14055 -0.00013 -0.00168 3.13874 -3.14089 0.00117 0.00090 -3.14024 -3.14090 0.00024 0.00023 3.14137 3.13965 -0.00148 -0.00077 3.14128</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="93">0.00004 0.00005 0.00037 0.00014 0.00007 0.00010 -0.00011 0.00009 -0.00007 0.00007 -0.00005 0.00003 -0.00003 0.00001 0.00003 0.00000 -0.00003 -0.00004 -0.00003 0.00003 0.00009 -0.00007 -0.00012 0.00015 -0.00003 0.00007 0.00001 -0.00001 -0.00004 -0.00003 0.00000 0.00008 -0.00003 -0.00002 0.00000 -0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00002 0.00003 -0.00005 0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00004 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00004 0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="93">-0.00020 -0.00023 0.00008 0.00020 0.00004 0.00011 -0.00016 0.00010 -0.00014 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 0.00007 0.00000 -0.00002 -0.00012 -0.00005 0.00009 0.00037 0.00006 -0.00024 0.00036 -0.00012 0.00005 0.00000 0.00038 -0.00055 0.00013 -0.00002 0.00042 -0.00034 0.00036 -0.00056 0.00005 0.00011 0.00007 -0.00007 0.00000 0.00013 0.00003 -0.00017 0.00010 0.00006 -0.00016 0.00004 0.00000 -0.00004 0.00011 -0.00006 -0.00005 0.00037 -0.00011 0.00007 -0.00055 -0.00033 0.00126 0.00058 0.00075 -0.00036 -0.00031 0.00009 0.00015 0.00040 0.00028 -0.00010 -0.00022 0.00128 0.00183 0.00201 0.00155 0.00209 0.00228 0.00185 0.00240 0.00258 -0.00001 0.00000 -0.00007 -0.00006 0.00004 0.00001 0.00016 0.00013 0.00004 -0.00002 0.00007 0.00001 -0.00007 -0.00001 -0.00008 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="93">0.00027 0.00037 0.00071 0.00022 0.00016 0.00015 -0.00010 0.00004 -0.00010 0.00030 -0.00022 0.00017 -0.00006 0.00006 0.00002 0.00002 -0.00001 0.00006 -0.00005 0.00001 -0.00022 -0.00066 -0.00019 0.00016 0.00003 0.00046 0.00008 -0.00020 0.00036 -0.00030 -0.00036 0.00010 0.00007 -0.00029 0.00072 -0.00042 -0.00025 0.00007 -0.00005 -0.00002 -0.00005 0.00015 -0.00010 -0.00002 0.00005 -0.00003 0.00007 0.00004 -0.00011 0.00009 0.00001 -0.00009 0.00016 -0.00051 -0.00235 -0.00163 -0.00215 0.00092 0.00198 0.00155 -0.00025 -0.00032 0.00040 0.00033 0.00033 0.00030 -0.00038 -0.00040 0.00081 0.00013 0.00025 0.00027 -0.00041 -0.00029 0.00068 0.00000 0.00013 -0.00019 -0.00008 -0.00012 -0.00001 -0.00010 0.00004 -0.00007 0.00006 0.00040 0.00003 0.00026 -0.00010 -0.00014 0.00023 -0.00024 0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="93">0.00006 0.00013 0.00079 0.00042 0.00020 0.00026 -0.00025 0.00014 -0.00024 0.00030 -0.00023 0.00015 -0.00008 0.00003 0.00009 0.00002 -0.00003 -0.00007 -0.00011 0.00010 0.00015 -0.00059 -0.00043 0.00052 -0.00010 0.00051 0.00007 0.00018 -0.00019 -0.00017 -0.00037 0.00052 -0.00027 0.00008 0.00016 -0.00037 -0.00015 0.00014 -0.00012 -0.00002 0.00008 0.00018 -0.00027 0.00007 0.00011 -0.00018 0.00012 0.00003 -0.00015 0.00020 -0.00005 -0.00014 0.00053 -0.00062 -0.00228 -0.00218 -0.00248 0.00218 0.00256 0.00230 -0.00061 -0.00063 0.00049 0.00048 0.00073 0.00058 -0.00047 -0.00062 0.00209 0.00196 0.00227 0.00181 0.00168 0.00199 0.00254 0.00240 0.00271 -0.00020 -0.00008 -0.00018 -0.00007 -0.00006 0.00005 0.00009 0.00020 0.00044 0.00001 0.00034 -0.00009 -0.00020 0.00022 -0.00032 0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="93">3.44311 3.43953 2.64201 2.79911 2.76403 1.87359 2.68062 2.67935 2.88603 2.09322 2.09555 2.09724 2.08416 2.64923 2.06395 2.66097 2.06265 2.65694 2.66825 2.06262 2.06638 1.88349 2.01214 2.16117 2.10986 1.84025 1.91061 1.91741 1.92813 1.94518 1.92060 1.95075 1.94528 1.84198 1.91075 1.91307 1.90028 2.06517 2.08949 2.12852 2.05758 2.13198 2.09363 2.06109 2.06906 2.15304 2.07167 2.06402 2.14750 2.03322 2.12599 2.12397 3.13595 -0.01024 -3.09703 -1.02271 1.08814 -1.00726 1.13724 -3.08573 3.13924 0.00030 0.00210 -3.13685 -3.13932 0.00193 -0.00257 3.13868 1.15041 -1.01362 -3.09690 -0.91219 -3.07622 1.12368 -3.05313 1.06602 -1.01726 -3.14075 -0.00021 -0.00186 3.13867 -3.14094 0.00122 0.00099 -3.14004 -3.14046 0.00025 0.00057 3.14128 3.13945 -0.00126 -0.00109 3.14139</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">0.000369 0.000057 0.007691 0.002022</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">-8.042132e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">10 11 5 6 7 20 8 9 7 13 14 15 16 11 17 10 18 12 12 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.822 1.82 1.3977 1.481 1.4626 0.9913 1.4187 1.4178 1.5274 1.1075 1.109 1.1097 1.1029 1.4019 1.0921 1.4081 1.0915 1.406 1.412 1.0914</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">5 7 3 3 8 3 3 3 7 7 13 4 4 4 6 6 15 5 5 11 5 5 10 1 1 9 2 2 8 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">3 4 5 5 5 6 6 6 6 6 6 7 7 7 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="32">6 20 8 9 9 7 13 14 13 14 14 6 15 16 15 16 16 11 17 17 10 18 18 9 12 12 8 12 12 11 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="32">118.3865 107.9499 115.3117 123.7963 120.8917 105.4089 109.466 109.8488 110.4847 111.4604 110.0637 111.7397 111.472 105.5332 109.4687 109.6321 108.8866 118.3174 119.726 121.9564 117.8857 122.1427 119.9717 118.0874 118.5421 123.3705 118.6915 118.2574 123.0511 116.4836 121.8135 121.7029</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">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 D40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">6 6 5 5 5 20 20 20 3 3 9 9 3 3 8 8 3 3 3 13 13 13 14 14 14 5 5 17 17 5 5 18 18 1 1 9 9 2 2 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="40">8 9 7 13 14 6 15 16 11 17 11 17 10 18 10 18 4 15 16 4 15 16 4 15 16 2 12 2 12 1 12 1 12 11 19 11 19 10 19 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="40">179.6465 -0.5514 -177.316 -58.4718 62.4879 -57.8363 65.0122 -176.9305 179.9004 0.0528 0.092 -179.7556 -179.9115 0.0773 -0.12 179.8688 65.7936 -58.1884 -177.5695 -52.3687 -176.3507 64.2682 -175.077 60.941 -58.4401 -179.9401 -0.0074 -0.0961 179.8366 -179.9596 0.0668 0.0514 -179.9222 -179.9601 0.0136 0.0134 179.9871 179.8888 -0.0849 -0.0441</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-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|-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="2.483712"
                                 y3="2.732018"
                                 z3="0.504476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.948657"
                                 y3="-2.519995"
                                 z3="-0.522849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.553541"
                                 y3="-0.366394"
                                 z3="-0.273463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.423964"
                                 y3="-0.185182"
                                 z3="1.052274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.212857"
                                 y3="-0.115989"
                                 z3="-0.16968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.489316"
                                 y3="0.744783"
                                 z3="-0.093375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.853204"
                                 y3="0.065269"
                                 z3="-0.233081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.577752"
                                 y3="-1.270389"
                                 z3="-0.368292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.35972"
                                 y3="1.135464"
                                 z3="0.10236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.753524"
                                 y3="1.204146"
                                 z3="0.171468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.956584"
                                 y3="-1.130374"
                                 z3="-0.285474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.578335"
                                 y3="0.096718"
                                 z3="-0.016299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.345621"
                                 y3="1.18205"
                                 z3="0.910993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.298231"
                                 y3="1.494347"
                                 z3="-0.878951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.772172"
                                 y3="-0.880233"
                                 z3="-0.80558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.597042"
                                 y3="0.73338"
                                 z3="-0.710632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.101763"
                                 y3="-2.227065"
                                 z3="-0.578833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.241803"
                                 y3="2.025993"
                                 z3="0.257262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.663084"
                                 y3="0.177885"
                                 z3="0.043164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.91658"
                                 y3="-0.884033"
                                 z3="1.520412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                        </bondArray>
                        <formula concise="C8H8Cl2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.9903999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H8Cl2O2/c9-6-3-7(10)5-8(4-6)12-2-1-11/h3-5,11H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,12,8,9,11,10,5,2,1,4,3/E:(4,5)(6,7)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20ClClOOC3CCC3C3C3C3C3HHHHHHHH/rB:;;;s3;s3;s4s6;s5;s5;s1s9;s2s8;s10s11;s6;s6;s7;s7;s8;s9;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8203462 0.3717490 0.2621224</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="99">-0.05668 -0.04636 -0.00751 0.03463 0.03833 0.04277 0.08367 0.08444 0.09341 0.11363 0.12668 0.13940 0.15044 0.15971 0.16824 0.18339 0.19781 0.20219 0.22107 0.25045 0.25570 0.26768 0.27990 0.29046 0.29636 0.31777 0.32022 0.33074 0.33797 0.34294 0.34647 0.35343 0.37096 0.39571 0.40138 0.40643 0.41494 0.42802 0.43507 0.46052 0.48088 0.50774 0.52043 0.54356 0.59245 0.60710 0.62327 0.64240 0.64735 0.65735 0.67057 0.69457 0.71525 0.72829 0.73567 0.77259 0.80021 0.82631 0.84982 0.86313 0.87958 0.88813 0.91073 0.95093 0.99026 1.01562 1.02437 1.06054 1.06771 1.09013 1.12099 1.13927 1.16978 1.24166 1.26123 1.28320 1.41648 1.66666 1.78280 5.85611 5.86898 5.88781 5.89458 5.90043 5.91006 8.79749 8.89255 22.23849 22.45893 22.50469 22.51899 22.58633 22.65000 22.67207 22.77125 41.47442 41.54857 217.70284 217.81785</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  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="152">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="152">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   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|19  H  1S|2S|20  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="152">0.74381 1.22404 0.97438 1.00990 1.08791 0.92753 1.79999 1.78732 1.80161 0.22709 0.22802 0.22760 0.89350 0.73335 0.90695 0.87533 0.61415 0.94624 0.74381 1.22405 0.97433 1.01002 1.08794 0.92714 1.79687 1.79013 1.80197 0.22728 0.22778 0.22758 0.85441 0.76914 0.91152 0.80986 0.67031 0.95413 1.13229 0.85935 0.94422 0.89644 0.99717 1.15358 1.30026 0.17632 0.34499 0.46631 1.13230 0.85954 0.94517 0.88961 1.21900 1.20802 1.03340 0.45628 0.41130 0.27511 1.17442 0.81402 0.78172 0.25546 0.78368 0.95809 0.81221 -0.05347 -0.13866 0.18105 1.17442 0.81409 0.75385 0.61875 0.81709 0.80520 0.97290 0.03786 0.07290 0.22015 1.17437 0.81422 0.74551 0.61709 0.88891 0.94936 0.76552 0.12860 0.21739 0.05252 1.17427 0.81407 0.74546 0.53870 0.90429 0.93093 0.82019 0.04667 0.20373 0.22909 1.17423 0.81412 0.74257 0.50308 0.90960 0.92438 0.83922 -0.01584 0.18368 0.26497 1.17438 0.81392 0.75276 0.63103 0.93631 0.82914 0.82863 -0.03674 -0.07131 0.23553 1.17439 0.81398 0.75801 0.58404 0.91580 0.85037 0.83047 -0.05492 -0.05719 0.24233 1.17428 0.81407 0.74560 0.51424 0.94809 0.88231 0.82135 0.18415 -0.03373 0.21070 0.51086 0.24875 0.51573 0.26717 0.51030 0.26638 0.51333 0.27034 0.50866 0.20907 0.51399 0.20632 0.50902 0.21110 0.49153 0.16110</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0114 0.3393 -0.5009</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.1786</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.4378 -83.8100 -84.9366</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.3737 4.7405 -2.3767</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.0430 3.5848 2.4583 0.3737 4.7405 -2.3767</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-21.7020 -17.5225 6.0854 -54.7679 -5.8907 -26.8259 -37.5564 -7.8863 1.2651 6.8506</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3711.5984 -1367.2748 -193.5925 68.0662 236.6854 43.4105 -113.6653 60.4098 -126.4503 -780.5156 -599.6564 -261.8371 -76.8386 18.8100 27.4627</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="2.50258"
                                 y3="2.856154"
                                 z3="0.289308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.010961"
                                 y3="-2.646329"
                                 z3="-0.280556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.61649"
                                 y3="-0.379063"
                                 z3="-0.210469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.225465"
                                 y3="-0.620632"
                                 z3="1.011286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.239073"
                                 y3="-0.155013"
                                 z3="-0.132926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.525951"
                                 y3="0.785608"
                                 z3="-0.111563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.93728"
                                 y3="0.203859"
                                 z3="-0.16184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.570559"
                                 y3="-1.31613"
                                 z3="-0.227218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.343622"
                                 y3="1.127885"
                                 z3="0.024326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.747962"
                                 y3="1.21028"
                                 z3="0.086155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.962465"
                                 y3="-1.163608"
                                 z3="-0.159013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.593008"
                                 y3="0.089941"
                                 z3="-0.001313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.355436"
                                 y3="1.306345"
                                 z3="0.850916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.342685"
                                 y3="1.479365"
                                 z3="-0.957187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.067782"
                                 y3="-0.369254"
                                 z3="-1.103125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.67646"
                                 y3="1.022048"
                                 z3="-0.136618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.1017"
                                 y3="-2.294578"
                                 z3="-0.352101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.259536"
                                 y3="2.034722"
                                 z3="0.096888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.679262"
                                 y3="0.183242"
                                 z3="0.049452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.547163"
                                 y3="-1.342443"
                                 z3="1.0515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                        </bondArray>
                        <formula concise="C8H8Cl2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.9903999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H8Cl2O2/c9-6-3-7(10)5-8(4-6)12-2-1-11/h3-5,11H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,12,8,9,11,10,5,2,1,4,3/E:(4,5)(6,7)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20ClClOOC3CCC3C3C3C3C3HHHHHHHH/rB:;;;s3;s3;s4s6;s5;s5;s1s9;s2s8;s10s11;s6;s6;s7;s7;s8;s9;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 5.555224 0.000000 5.261478 5.153514 0.000000 7.607620 7.624838 2.890984 0.000000 4.094150 4.097703 1.397673 4.173409 0.000000 5.452888 6.516452 1.481000 2.475207 2.472860 0.000000 6.979255 7.511039 2.393372 1.462553 3.715691 1.527353 0.000000 4.626820 2.779898 2.379403 5.001945 1.418657 3.744203 4.757652 0.000000 2.778170 4.631667 2.483558 4.990787 1.417776 2.893107 4.383446 2.467384 0.000000 1.821983 4.074687 3.732765 6.315848 2.420811 4.299508 5.778958 2.804858 1.408113 0.000000 4.080588 1.820049 3.664297 6.320989 2.421717 4.893626 6.056151 1.401898 2.811619 2.396134 0.000000 2.782907 2.782056 4.240706 6.929780 2.845700 5.167190 6.533254 2.473534 2.477442 1.406027 1.412034 0.000000 5.130072 6.760331 2.124425 2.689976 2.753635 1.107523 2.177930 4.074457 2.828430 4.175161 5.075913 5.166530 0.000000 5.189017 6.792695 2.130423 3.439438 2.788509 1.109038 2.191397 4.103004 2.881519 4.230173 5.114363 5.215866 1.816406 0.000000 7.450623 7.481329 2.608786 2.135131 3.955528 2.166598 1.109733 4.814353 4.793022 6.142653 6.155178 6.766903 3.091607 2.532716 0.000000 7.421859 8.519047 3.366302 2.054137 4.590849 2.163613 1.102931 5.745128 5.023777 6.431039 6.989487 7.330232 2.538346 2.515746 1.800096 0.000000 5.718888 2.931321 2.577098 4.835833 2.177592 4.055855 4.753078 1.092147 3.451591 3.896957 2.186052 3.466353 4.522325 4.536937 4.653546 5.820418 0.000000 2.888090 5.722836 2.786064 4.859591 2.201856 2.596223 4.116406 3.467321 1.091521 2.170223 3.902830 3.453813 2.343478 2.399793 4.660672 4.537539 4.367485 0.000000 2.930285 2.926090 5.331861 8.003502 3.937134 6.236461 7.619500 3.462470 3.466912 2.187710 2.191998 1.091435 6.190419 6.241563 7.851775 8.399781 4.370330 4.352512 0.000000 7.403280 6.817880 2.499633 0.991323 3.708951 2.631386 2.003855 4.311780 4.721845 5.957066 5.643875 6.392327 2.911447 3.667177 2.420857 2.877109 4.023787 4.808848 7.453391 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7677362 0.3727728 0.2564255</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= 144 144 144 144 144 MxSgAt= 20 MxSgA2= 20.</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 4656 NPrTT= 22852 LenC2= 4105 LenP2D= 13588.</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= 152 RedAO= T EigKep= 7.08D-04 NBF= 152</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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= 144 144 144 144 144 MxSgAt= 20 MxSgA2= 20.</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">-1379.19800997265</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.24593218232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047922209667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.41456802268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.168635840364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.41526386836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000695845676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.42430646971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009042601346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.42454841608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000241946370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.42457545547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027039388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.42458050072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005045257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.42466633585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085835130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.42466638011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.42466640411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.42466654085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000136736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.42466654546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.42466654580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.42466654582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.42466654583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1379.42466655</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.375431796465e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.922498148693e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.336043822682e+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=69491444.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89726 IEndB=       89726 NGot=   939524096 MDV=   871823365</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   871823365 LenY=   871799820</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=  11628 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">-3.97913371e-01 1.33492177e-01 -1.97087501e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="20">17 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018749041 0.039716684 0.008691514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026595923 -0.036493690 -0.006204193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009946117 -0.004337160 0.000775271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015344439 -0.004142824 0.022738527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007383392 -0.011147590 -0.001574338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001287833 -0.007059499 -0.010654887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007836075 0.012837770 -0.007053822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001603950 0.003344721 0.000607931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005837071 0.000663138 -0.000065731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008645433 -0.021489149 -0.004737146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013164670 0.019375588 0.003291913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005318996 -0.000039397 0.000225749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004759569 0.003282481 0.000290891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000205796 0.004174852 -0.001655707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004367830 0.004577025 -0.005611814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004980545 -0.001431409 -0.002491481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001386094 -0.001203180 -0.000317945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002120792 0.003622914 0.000519987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001824608 0.000377138 0.000143746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002917505 -0.004628415 0.003081533</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.039716684</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010809303</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.44129894624</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.44135153837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052592135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.44135103971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000498658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.44139494626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043906552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.44139483034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000115924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.44139503866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000208321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.44139520463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000165969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.44139522183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.44139522201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.44139522201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.44139522204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-1379.44139522</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.374695260797e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.895546900595e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.322937216178e+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=69491444.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89726 IEndB=       89726 NGot=   939524096 MDV=   871823365</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   871823365 LenY=   871799820</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=  11628 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="152">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="152">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="152">-100.717404 -100.715696 -18.820823 -18.768004 -9.999663 -9.990192 -9.988628 -9.977068 -9.963392 -9.937706 -9.936881 -9.933906 -9.196383 -9.194691 -7.022283 -7.020619 -7.008356 -7.007989 -7.006667 -7.006255 -0.997859 -0.936406 -0.836770 -0.802420 -0.765862 -0.719901 -0.689597 -0.681907 -0.601072 -0.566848 -0.552247 -0.505413 -0.475051 -0.471919 -0.461641 -0.433293 -0.417976 -0.407449 -0.393702 -0.387428 -0.375921 -0.366045 -0.357304 -0.327219 -0.324137 -0.316343 -0.288994 -0.285469 -0.278354 -0.269626 -0.236132 -0.230885 -0.222641 -0.065980 -0.056943 -0.049105 -0.004234 0.018994 0.058664 0.072275 0.079678 0.084079 0.114491 0.121320 0.133535 0.144818 0.152020 0.162533 0.167609 0.169591 0.188584 0.203422 0.244447 0.252014 0.260865 0.270652 0.284122 0.297603 0.299308 0.321631 0.325152 0.328580 0.339335 0.344411 0.346515 0.372216 0.385774 0.391327 0.394750 0.400540 0.423230 0.429321 0.459835 0.481367 0.495061 0.511744 0.536097 0.577005 0.596383 0.615007 0.633109 0.640119 0.658488 0.670839 0.690243 0.703379 0.737317 0.738982 0.775376 0.799562 0.828442 0.850623 0.871685 0.876504 0.878537 0.937401 0.953231 0.963818 0.989806 1.008758 1.030989 1.078828 1.085756 1.105910 1.120922 1.166091 1.239251 1.255879 1.272314 1.402718 1.619066 1.762922 5.856271 5.867637 5.886281 5.895172 5.900194 5.905752 8.749445 8.841601 22.226202 22.459315 22.491250 22.506405 22.577341 22.632355 22.654562 22.747757 41.464916 41.533842 217.641980 217.751957</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="152">137.016878 137.016884 29.116143 29.119131 15.957220 15.956425 15.956801 15.958124 15.958924 15.953746 15.954084 15.953661 21.398142 21.398099 20.478961 20.478877 20.497670 20.497706 20.497646 20.497750 2.513546 2.554549 1.871517 2.565679 2.398319 1.926644 2.005996 1.881700 1.714787 1.809039 1.752531 1.461075 1.364049 1.420729 1.353775 1.598583 1.890544 1.671915 1.343289 1.418107 1.259122 1.564936 1.862237 1.666515 1.762120 2.169490 2.111155 2.393239 2.422769 2.217170 1.757766 2.247412 1.734452 1.580069 1.682418 2.724429 2.739209 2.002858 1.709616 1.843263 1.460363 1.368213 1.613327 1.401763 1.450795 1.467837 1.344294 1.453889 1.455571 2.102647 1.635356 1.206192 1.274766 1.324126 1.326512 1.252462 1.327172 1.739902 1.584107 1.400196 1.582356 1.651835 2.132062 2.098246 1.466610 2.034688 2.871585 1.901401 1.609385 2.514549 2.114833 1.756749 1.483720 2.357112 2.078154 2.261189 2.752724 3.019321 2.300853 2.470431 2.903741 2.527899 3.241480 2.929065 3.208353 2.847951 2.743998 2.805986 2.961070 2.901159 2.873165 2.749514 2.775925 2.941680 2.865496 2.850668 2.866914 2.767330 3.105581 2.994312 3.072423 2.719145 2.594478 3.047099 3.640176 3.104098 2.731763 2.852153 2.931174 3.029382 4.725816 5.412795 16.519120 16.517418 16.539007 16.565698 16.560779 16.524416 34.827274 34.891504 57.407538 57.407986 57.404181 57.403641 57.380926 57.396509 57.398410 57.384065 105.853019 105.841843 561.861049 561.982059</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.374695260797D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT661.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-17T15:07:36.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Cl Cl O O C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.008738 -0.008273 -0.270935 -0.429742 0.431457 -0.287224 -0.353487 -0.407407 -0.340006 -0.093641 -0.057287 -0.261063 0.240385 0.217093 0.223325 0.216332 0.282273 0.279687 0.279875 0.347374</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-9.99019 -9.98863 -9.97707 -9.96339 -9.93771 -9.93688 -9.93391 -9.19638 -9.19469 -7.02228 -7.02062 -7.00836 -7.00799 -7.00667 -7.00625 -0.99786 -0.93641 -0.83677 -0.80242 -0.76586 -0.71990 -0.68960 -0.68191 -0.60107 -0.56685 -0.55225 -0.50541 -0.47505 -0.47192 -0.46164 -0.43329 -0.41798 -0.40745 -0.39370 -0.38743 -0.37592 -0.36605 -0.35730 -0.32722 -0.32414 -0.31634 -0.28899 -0.28547 -0.27835 -0.26963 -0.23613 -0.23088 -0.22264</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="99">-0.06598 -0.05694 -0.04910 -0.00423 0.01899 0.05866 0.07227 0.07968 0.08408 0.11449 0.12132 0.13354 0.14482 0.15202 0.16253 0.16761 0.16959 0.18858 0.20342 0.24445 0.25201 0.26086 0.27065 0.28412 0.29760 0.29931 0.32163 0.32515 0.32858 0.33934 0.34441 0.34652 0.37222 0.38577 0.39133 0.39475 0.40054 0.42323 0.42932 0.45984 0.48137 0.49506 0.51174 0.53610 0.57701 0.59638 0.61501 0.63311 0.64012 0.65849 0.67084 0.69024 0.70338 0.73732 0.73898 0.77538 0.79956 0.82844 0.85062 0.87168 0.87650 0.87854 0.93740 0.95323 0.96382 0.98981 1.00876 1.03099 1.07883 1.08576 1.10591 1.12092 1.16609 1.23925 1.25588 1.27231 1.40272 1.61907 1.76292 5.85627 5.86764 5.88628 5.89517 5.90019 5.90575 8.74944 8.84160 22.22620 22.45931 22.49125 22.50641 22.57734 22.63235 22.65456 22.74776 41.46492 41.53384 217.64198 217.75196</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="152">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="152">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="152">-100.71740 -100.71570 -18.82082 -18.76800 -9.99966 -9.99019 -9.98863 -9.97707 -9.96339 -9.93771 -9.93688 -9.93391 -9.19638 -9.19469 -7.02228 -7.02062 -7.00836 -7.00799 -7.00667 -7.00625 -0.99786 -0.93641 -0.83677 -0.80242 -0.76586 -0.71990 -0.68960 -0.68191 -0.60107 -0.56685 -0.55225 -0.50541 -0.47505 -0.47192 -0.46164 -0.43329 -0.41798 -0.40745 -0.39370 -0.38743 -0.37592 -0.36605 -0.35730 -0.32722 -0.32414 -0.31634 -0.28899 -0.28547 -0.27835 -0.26963 -0.23613 -0.23088 -0.22264 -0.06598 -0.05694 -0.04910 -0.00423 0.01899 0.05866 0.07227 0.07968 0.08408 0.11449 0.12132 0.13354 0.14482 0.15202 0.16253 0.16761 0.16959 0.18858 0.20342 0.24445 0.25201 0.26086 0.27065 0.28412 0.29760 0.29931 0.32163 0.32515 0.32858 0.33934 0.34441 0.34652 0.37222 0.38577 0.39133 0.39475 0.40054 0.42323 0.42932 0.45984 0.48137 0.49506 0.51174 0.53610 0.57701 0.59638 0.61501 0.63311 0.64012 0.65849 0.67084 0.69024 0.70338 0.73732 0.73898 0.77538 0.79956 0.82844 0.85062 0.87168 0.87650 0.87854 0.93740 0.95323 0.96382 0.98981 1.00876 1.03099 1.07883 1.08576 1.10591 1.12092 1.16609 1.23925 1.25588 1.27231 1.40272 1.61907 1.76292 5.85627 5.86764 5.88628 5.89517 5.90019 5.90575 8.74944 8.84160 22.22620 22.45931 22.49125 22.50641 22.57734 22.63235 22.65456 22.74776 41.46492 41.53384 217.64198 217.75196</array>
                        <matrix cols="152"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="152">0.39718 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 -0.00082 -0.00135 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00010 -0.00006 0.01233 0.02071 0.01757 -0.01152 -0.00633 0.01068 -0.00169 -0.00993 0.00181 -0.00575 0.00033 0.00132 0.00088 -0.00147 -0.00551 -0.00590 -0.00018 0.00004 -0.00053 0.00215 -0.00125 -0.00013 0.00006 0.00033 0.00002 0.00002 -0.00007 0.00000 -0.00001 0.00006 -0.00001 -0.00001 0.00016 -0.00715 0.00744 -0.00104 0.00002 0.00008 -0.00207 0.00187 0.00209 0.00238 -0.00021 -0.00174 0.00216 -0.00419 -0.00453 0.00119 -0.00042 -0.00364 0.00074 0.00069 -0.00051 -0.00178 -0.00026 0.00137 0.00015 -0.00019 -0.00004 0.00152 0.00410 -0.00525 -0.00286 -0.00511 -0.00379 -0.00255 0.00128 -0.00018 -0.00488 0.00457 -0.00031 -0.00715 0.00232 0.00481 0.00891 -0.00368 0.00350 0.00012 0.00362 0.00112 0.00043 -0.00242 0.00002 -0.00080 -0.00095 -0.00021 -0.00048 -0.00269 -0.00223 -0.00110 0.00806 -0.00203 -0.00764 0.00677 0.00263 0.00498 0.01046 -0.00249 0.00455 -0.00066 -0.00089 0.00094 0.01200 0.01525 0.00170 0.00584 -0.01000 -0.00369 -0.00030 0.00052 0.00000 0.00001 -0.00189 -0.00266 0.00374 0.00141 0.07321 0.08302 -0.00045 0.00001 -0.00043 -0.00034 -0.00009 -0.00008 0.00053 0.00042 -0.00001 -0.00008 -1.01128 -1.12926 0.67118 0.00006 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.32930 -0.00231 -0.00383 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00028 -0.00019 0.03702 0.06223 0.05286 -0.03469 -0.01907 0.03217 -0.00510 -0.02999 0.00547 -0.01738 0.00099 0.00399 0.00269 -0.00447 -0.01671 -0.01784 -0.00056 0.00013 -0.00160 0.00657 -0.00381 -0.00040 0.00017 0.00099 0.00006 0.00006 -0.00021 0.00000 -0.00002 0.00018 -0.00002 -0.00003 0.00050 -0.02197 0.02284 -0.00315 -0.00003 0.00023 -0.00638 0.00547 0.00623 0.00704 -0.00082 -0.00525 0.00654 -0.01234 -0.01352 0.00363 -0.00119 -0.01082 0.00222 0.00213 -0.00153 -0.00548 -0.00071 0.00421 0.00050 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                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  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="152">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="152">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   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|19  H  1S|2S|20  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="152">0.74384 1.22401 0.97470 1.01023 1.08933 0.93136 1.79971 1.78545 1.80227 0.22746 0.22864 0.22785 0.88556 0.70329 0.91179 0.89768 0.63322 0.97351 0.74384 1.22401 0.97466 1.01033 1.08981 0.93044 1.79617 1.78882 1.80244 0.22771 0.22832 0.22783 0.84080 0.74685 0.91404 0.83082 0.69310 0.97622 1.13232 0.85938 0.94239 0.90820 0.98444 1.14089 1.30739 0.19945 0.34502 0.47128 1.13237 0.85949 0.94814 0.90540 1.20130 1.10641 1.12709 0.43868 0.32371 0.39480 1.17447 0.81405 0.77958 0.27883 0.76853 0.95183 0.80882 -0.04680 -0.14613 0.19425 1.17442 0.81414 0.75052 0.61435 0.82505 0.78889 0.97274 0.04027 0.09205 0.20425 1.17439 0.81421 0.74175 0.62433 0.89888 0.87921 0.81576 0.12269 0.17144 0.09696 1.17430 0.81410 0.74674 0.54529 0.89767 0.93562 0.81099 0.03871 0.19170 0.23119 1.17427 0.81413 0.74457 0.51600 0.90497 0.92374 0.82528 -0.02866 0.16895 0.26477 1.17451 0.81393 0.74837 0.67342 0.91946 0.78925 0.82068 -0.05643 -0.06014 0.24432 1.17451 0.81400 0.75342 0.62353 0.89184 0.81809 0.82193 -0.06454 -0.05424 0.24940 1.17432 0.81410 0.74841 0.52804 0.95219 0.87504 0.80971 0.18164 -0.03670 0.21903 0.51068 0.25446 0.51126 0.27753 0.51114 0.27939 0.51311 0.26793 0.50654 0.21206 0.51096 0.21030 0.50648 0.20885 0.48426 0.16168</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Cl Cl O O C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.049891 -0.046193 -0.290756 -0.437384 0.422563 -0.276674 -0.339624 -0.386310 -0.308024 -0.067357 -0.027945 -0.265777 0.234859 0.211211 0.209465 0.218961 0.281408 0.278744 0.284665 0.354057</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.45129572e-01 4.28755734e-01 -4.81791204e-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">-1.1314 1.0898 -1.2246</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9918</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.6367 -83.9415 -87.4773</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.2762 7.1482 -0.9841</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.6182 4.0771 0.5412 -4.2762 7.1482 -0.9841</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-40.7511 -14.3399 -3.8051 -60.7948 20.5408 -35.5238 -30.6109 -3.1878 1.1251 0.0523</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3615.6603 -1494.7108 -160.7504 -53.3930 236.2810 40.1278 -58.9297 68.7058 -61.0259 -809.9036 -629.4189 -279.6192 -18.1220 11.4512 13.6126</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">-1379.4413952</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.278E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.035E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.4335393,3.0311943,0.4023451,-3.1792774,5.3145245,-0.7316867</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H8Cl2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4451296 0.4287557 -0.4817912</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="2.50258014"
                        y3="2.85615437"
                        z3="0.28930783">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000015205 0.000036305 -0.000005434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000033349 -0.000041482 0.000008324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000218578 -0.000204347 -0.000057750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000184834 0.000017121 0.000062817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000330277 -0.000009773 0.000093821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000131962 -0.000032458 -0.000131767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000135837 0.000095955 0.000005322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000069526 0.000118484 -0.000014915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000041698 0.000010369 -0.000019895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000044269 0.000000261 -0.000008160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000015345 0.000036905 -0.000013513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000119903 -0.000004400 0.000022224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000024837 0.000054457 0.000052969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000027026 0.000008460 0.000063036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000030530 -0.000024257 -0.000019436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000028946 -0.000008764 -0.000019999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000017992 -0.000020883 0.000003220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000049596 -0.000000916 -0.000010854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000029359 0.000003106 -0.000003072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000101309 -0.000034144 -0.000006936</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="3.01096105"
                        y3="-2.64632893"
                        z3="-0.28055618"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.61648988"
                        y3="-0.37906326"
                        z3="-0.21046887"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.22546482"
                        y3="-0.62063246"
                        z3="1.01128555"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.2390727"
                        y3="-0.15501259"
                        z3="-0.132926"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.52595098"
                        y3="0.78560816"
                        z3="-0.11156284"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.93727962"
                        y3="0.20385903"
                        z3="-0.16184016"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.57055925"
                        y3="-1.3161302"
                        z3="-0.22721823"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.3436223"
                        y3="1.12788496"
                        z3="0.02432612"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.74796214"
                        y3="1.21027973"
                        z3="0.08615474"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.96246502"
                        y3="-1.16360758"
                        z3="-0.159013"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.59300822"
                        y3="0.08994141"
                        z3="-0.0013129"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.35543621"
                        y3="1.30634531"
                        z3="0.85091553"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.3426853"
                        y3="1.47936492"
                        z3="-0.95718664"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-4.06778177"
                        y3="-0.36925439"
                        z3="-1.10312487"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.67646049"
                        y3="1.02204778"
                        z3="-0.13661839"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.10170048"
                        y3="-2.29457839"
                        z3="-0.35210144"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.25953595"
                        y3="2.03472192"
                        z3="0.09688751"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.67926229"
                        y3="0.18324214"
                        z3="0.04945205"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.54716316"
                        y3="-1.34244292"
                        z3="1.05150018"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.9903999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H8Cl2O2/c9-6-3-7(10)5-8(4-6)12-2-1-11/h3-5,11H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,12,8,9,11,10,5,2,1,4,3/E:(4,5)(6,7)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20ClClOOC3CCC3C3C3C3C3HHHHHHHH/rB:;;;s3;s3;s4s6;s5;s5;s1s9;s2s8;s10s11;s6;s6;s7;s7;s8;s9;s12;s4;/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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000235302</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">54</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H8Cl2O2)]</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="2.50258"
                        y3="2.85615"
                        z3="0.28931"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="3.01096"
                        y3="-2.64633"
                        z3="-0.28056"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.61649"
                        y3="-0.37906"
                        z3="-0.21047"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.22546"
                        y3="-0.62063"
                        z3="1.01129"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.23907"
                        y3="-0.15501"
                        z3="-0.13293"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.52595"
                        y3="0.78561"
                        z3="-0.11156"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.93728"
                        y3="0.20386"
                        z3="-0.16184"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.57056"
                        y3="-1.31613"
                        z3="-0.22722"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.34362"
                        y3="1.12789"
                        z3="0.02433"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.74796"
                        y3="1.21028"
                        z3="0.08616"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.96247"
                        y3="-1.16361"
                        z3="-0.15901"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.59301"
                        y3="0.08994"
                        z3="-0.00131"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.35544"
                        y3="1.30635"
                        z3="0.85092"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.34269"
                        y3="1.47937"
                        z3="-0.95719"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-4.06778"
                        y3="-0.36925"
                        z3="-1.10313"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.67646"
                        y3="1.02205"
                        z3="-0.13662"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.1017"
                        y3="-2.29458"
                        z3="-0.3521"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.25954"
                        y3="2.03472"
                        z3="0.09689"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.67926"
                        y3="0.18324"
                        z3="0.04945"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.54716"
                        y3="-1.34244"
                        z3="1.0515"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
               </bondArray>
               <formula concise="C8H8Cl2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.9903999999999</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/C8H8Cl2O2/c9-6-3-7(10)5-8(4-6)12-2-1-11/h3-5,11H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,12,8,9,11,10,5,2,1,4,3/E:(4,5)(6,7)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20ClClOOC3CCC3C3C3C3C3HHHHHHHH/rB:;;;s3;s3;s4s6;s5;s5;s1s9;s2s8;s10s11;s6;s6;s7;s7;s8;s9;s12;s4;/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-15043.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=000235302-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000235302</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">35 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000296 0.000086 0.008100 0.002958</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">-1.561108e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">818.4730392789</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">152</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">152</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">53</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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="2.50258"
                                 y3="2.856154"
                                 z3="0.289308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.010961"
                                 y3="-2.646329"
                                 z3="-0.280556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.61649"
                                 y3="-0.379063"
                                 z3="-0.210469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.225465"
                                 y3="-0.620632"
                                 z3="1.011286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.239073"
                                 y3="-0.155013"
                                 z3="-0.132926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.525951"
                                 y3="0.785608"
                                 z3="-0.111563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.93728"
                                 y3="0.203859"
                                 z3="-0.16184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.570559"
                                 y3="-1.31613"
                                 z3="-0.227218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.343622"
                                 y3="1.127885"
                                 z3="0.024326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.747962"
                                 y3="1.21028"
                                 z3="0.086155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.962465"
                                 y3="-1.163608"
                                 z3="-0.159013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.593008"
                                 y3="0.089941"
                                 z3="-0.001313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.355436"
                                 y3="1.306345"
                                 z3="0.850916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.342685"
                                 y3="1.479365"
                                 z3="-0.957187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.067782"
                                 y3="-0.369254"
                                 z3="-1.103125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.67646"
                                 y3="1.022048"
                                 z3="-0.136618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.1017"
                                 y3="-2.294578"
                                 z3="-0.352101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.259536"
                                 y3="2.034722"
                                 z3="0.096888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.679262"
                                 y3="0.183242"
                                 z3="0.049452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.547163"
                                 y3="-1.342443"
                                 z3="1.0515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                        </bondArray>
                        <formula concise="C8H8Cl2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.9903999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H8Cl2O2/c9-6-3-7(10)5-8(4-6)12-2-1-11/h3-5,11H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,12,8,9,11,10,5,2,1,4,3/E:(4,5)(6,7)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20ClClOOC3CCC3C3C3C3C3HHHHHHHH/rB:;;;s3;s3;s4s6;s5;s5;s1s9;s2s8;s10s11;s6;s6;s7;s7;s8;s9;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 5.555224 0.000000 5.261477 5.153514 0.000000 7.607620 7.624839 2.890985 0.000000 4.094151 4.097703 1.397673 4.173409 0.000000 5.452888 6.516452 1.481000 2.475207 2.472860 0.000000 6.979255 7.511040 2.393372 1.462553 3.715691 1.527354 0.000000 4.626819 2.779899 2.379403 5.001945 1.418657 3.744203 4.757652 0.000000 2.778170 4.631667 2.483558 4.990787 1.417776 2.893107 4.383447 2.467384 0.000000 1.821983 4.074687 3.732765 6.315848 2.420812 4.299508 5.778959 2.804858 1.408113 0.000000 4.080588 1.820049 3.664298 6.320989 2.421717 4.893626 6.056151 1.401898 2.811620 2.396135 0.000000 2.782907 2.782056 4.240706 6.929780 2.845700 5.167190 6.533254 2.473534 2.477443 1.406027 1.412034 0.000000 5.130071 6.760331 2.124424 2.689975 2.753635 1.107523 2.177930 4.074456 2.828429 4.175160 5.075913 5.166530 0.000000 5.189016 6.792695 2.130423 3.439438 2.788509 1.109038 2.191398 4.103003 2.881519 4.230173 5.114363 5.215866 1.816407 0.000000 7.450623 7.481330 2.608786 2.135132 3.955528 2.166597 1.109733 4.814353 4.793022 6.142654 6.155179 6.766903 3.091608 2.532716 0.000000 7.421858 8.519046 3.366301 2.054137 4.590848 2.163613 1.102931 5.745128 5.023776 6.431039 6.989486 7.330232 2.538346 2.515746 1.800096 0.000000 5.718887 2.931322 2.577098 4.835833 2.177591 4.055854 4.753078 1.092147 3.451590 3.896957 2.186052 3.466352 4.522324 4.536937 4.653546 5.820417 0.000000 2.888089 5.722836 2.786064 4.859591 2.201857 2.596223 4.116406 3.467321 1.091521 2.170223 3.902831 3.453813 2.343478 2.399793 4.660673 4.537538 4.367485 0.000000 2.930285 2.926090 5.331860 8.003502 3.937134 6.236460 7.619500 3.462470 3.466912 2.187710 2.191998 1.091435 6.190419 6.241563 7.851775 8.399780 4.370330 4.352512 0.000000 7.403279 6.817880 2.499633 0.991323 3.708951 2.631386 2.003855 4.311780 4.721844 5.957066 5.643875 6.392327 2.911447 3.667178 2.420857 2.877109 4.023787 4.808848 7.453391 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H8Cl2O2</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="2.044971"
                                 y3="2.926258"
                                 z3="0.12868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.765918"
                                 y3="-2.580935"
                                 z3="0.021065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.935521"
                                 y3="-0.490891"
                                 z3="-0.273711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.584196"
                                 y3="-0.733865"
                                 z3="0.859107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.571157"
                                 y3="-0.209778"
                                 z3="-0.159809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.887854"
                                 y3="0.642901"
                                 z3="-0.304331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.274944"
                                 y3="0.006308"
                                 z3="-0.363827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.281178"
                                 y3="-1.343424"
                                 z3="-0.128833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.040105"
                                 y3="1.102517"
                                 z3="-0.082643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.356679"
                                 y3="1.242293"
                                 z3="0.027997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.662865"
                                 y3="-1.133754"
                                 z3="-0.01794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.242683"
                                 y3="0.151139"
                                 z3="0.063914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.776378"
                                 y3="1.243588"
                                 z3="0.619442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.692784"
                                 y3="1.274582"
                                 z3="-1.194776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.345568"
                                 y3="-0.643388"
                                 z3="-1.260718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-5.042212"
                                 y3="0.795559"
                                 z3="-0.433395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.148046"
                                 y3="-2.3456"
                                 z3="-0.193585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.676612"
                                 y3="1.988912"
                                 z3="-0.106756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.321951"
                                 y3="0.288942"
                                 z3="0.150059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.883807"
                                 y3="-1.42426"
                                 z3="0.983734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                        </bondArray>
                        <formula concise="C8H8Cl2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.9903999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H8Cl2O2/c9-6-3-7(10)5-8(4-6)12-2-1-11/h3-5,11H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,12,8,9,11,10,5,2,1,4,3/E:(4,5)(6,7)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20ClClOOC3CCC3C3C3C3C3HHHHHHHH/rB:;;;s3;s3;s4s6;s5;s5;s1s9;s2s8;s10s11;s6;s6;s7;s7;s8;s9;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7677362 0.3727728 0.2564255</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= 4656 NPrTT= 22852 LenC2= 4105 LenP2D= 13588.</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= 152 RedAO= T EigKep= 7.08D-04 NBF= 152</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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= 144 144 144 144 144 MxSgAt= 20 MxSgA2= 20.</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">-1379.23678237398</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.27330924048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036526866503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.43022885400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.156919613511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.43141898640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001190132403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.44101076704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009591780641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.44131940109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000308634048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.44135044059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031039507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.44135829688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007856287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.44141085621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052559330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.44141055613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000300079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.44141093040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000374266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.44141114815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000217753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.44141115804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.44141115835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.44141115839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1379.44141115838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-1379.44141116</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.374695321202e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.895547113447e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.322937341808e+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=69491692.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89974 IEndB=       89974 NGot=   939524096 MDV=   871823117</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   871823117 LenY=   871799572</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=  11628 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=    20.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     21 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=11111111111111111111</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= 939523740 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=69407865.</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= 11628 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 0 Test12= 8.33D-15 1.59D-09 XBig12= 2.54D+02 1.01D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 60 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 1 Test12= 8.33D-15 1.59D-09 XBig12= 7.91D+01 1.72D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 2 Test12= 8.33D-15 1.59D-09 XBig12= 5.05D-01 1.43D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 3 Test12= 8.33D-15 1.59D-09 XBig12= 7.17D-04 3.78D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">46 vectors produced by pass 4 Test12= 8.33D-15 1.59D-09 XBig12= 1.18D-07 5.22D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 8.33D-15 1.59D-09 XBig12= 9.50D-12 3.23D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.33D-15 1.59D-09 XBig12= 1.74D-15 5.10D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 9.77D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 298 with 63 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 113.18 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">148.789 -5.485 135.882 5.416 -0.227 54.877</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">251.848 -5.539 259.422 11.062 1.029 82.668</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">PT641.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-17T15:10:29.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-100.71739 -100.71569 -18.82082 -18.76801 -9.99966 -9.99019 -9.98863 -9.97707 -9.96339 -9.93771 -9.93688 -9.93390 -9.19637 -9.19469 -7.02227 -7.02062 -7.00835 -7.00798 -7.00666 -7.00625 -0.99786 -0.93641 -0.83677 -0.80242 -0.76586 -0.71990 -0.68960 -0.68191 -0.60107 -0.56685 -0.55225 -0.50541 -0.47505 -0.47192 -0.46164 -0.43330 -0.41797 -0.40745 -0.39370 -0.38743 -0.37592 -0.36605 -0.35730 -0.32722 -0.32414 -0.31634 -0.28900 -0.28547 -0.27835 -0.26962 -0.23613 -0.23089 -0.22264</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="99">-0.06598 -0.05694 -0.04910 -0.00423 0.01899 0.05867 0.07228 0.07968 0.08408 0.11449 0.12132 0.13353 0.14482 0.15202 0.16253 0.16761 0.16960 0.18859 0.20342 0.24442 0.25200 0.26086 0.27066 0.28412 0.29759 0.29930 0.32164 0.32515 0.32857 0.33933 0.34439 0.34651 0.37221 0.38577 0.39133 0.39475 0.40053 0.42321 0.42929 0.45982 0.48137 0.49505 0.51174 0.53608 0.57700 0.59637 0.61500 0.63310 0.64012 0.65849 0.67086 0.69024 0.70338 0.73732 0.73897 0.77538 0.79957 0.82845 0.85062 0.87169 0.87651 0.87853 0.93741 0.95323 0.96381 0.98981 1.00873 1.03099 1.07883 1.08576 1.10590 1.12092 1.16607 1.23925 1.25586 1.27232 1.40272 1.61907 1.76290 5.85628 5.86763 5.88628 5.89517 5.90020 5.90575 8.74946 8.84162 22.22620 22.45931 22.49125 22.50640 22.57734 22.63235 22.65456 22.74776 41.46492 41.53384 217.64199 217.75197</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="20">Cl Cl O O C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="20">-0.049860 -0.046187 -0.290738 -0.437382 0.422669 -0.276733 -0.339596 -0.386373 -0.308064 -0.067419 -0.027947 -0.265763 0.234890 0.211198 0.209472 0.218952 0.281416 0.278750 0.284651 0.354064</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 O O C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.049860 -0.046187 -0.290738 -0.083318 0.422669 0.169355 0.088828 -0.104957 -0.029314 -0.067419 -0.027947 0.018889</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.38706575e-01 3.72596403e-01 -5.31838298e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.48788607e+02 -5.48459722e+00 1.35882034e+02 5.41567092e+00 -2.26906278e-01 5.48772475e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.4680 -2.1250 -0.0028 -0.0020 -0.0012 3.1400 45.0838 53.4582 98.7866</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="54">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="54">45.0722 53.4552 98.7776 128.8325 151.9350 175.7142 205.1245 235.0151 268.7314 288.8018 371.4605 405.4247 407.4845 443.2565 485.1880 515.8320 560.9626 610.4267 661.4222 752.6742 806.4750 836.7118 840.2817 863.7964 878.8733 931.1328 975.3901 991.8385 1049.3621 1084.2860 1087.7623 1101.2815 1187.7727 1217.6549 1229.0435 1248.0972 1334.3149 1358.2369 1377.7281 1384.8288 1421.5510 1432.6137 1456.8680 1458.2922 1566.0388 1602.0077 2970.7981 2979.0328 3045.0229 3085.1073 3188.8946 3190.8417 3195.9320 3563.4967</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="54">7.1992 4.6562 4.0006 5.5918 8.0252 10.2172 4.7040 4.9267 2.6856 5.0792 9.0594 1.2945 7.1048 3.2878 3.3599 5.2312 4.8261 4.5662 2.2847 10.2593 3.2178 1.5365 1.4053 1.4918 2.6312 3.2385 5.5893 2.8777 3.0439 1.6397 1.6302 1.6492 1.2088 1.2363 4.2762 1.2173 1.1971 1.4429 3.1856 1.4930 3.3531 2.5121 1.1324 1.1574 7.7380 7.5267 1.0554 1.0683 1.1066 1.0972 1.0930 1.0921 1.0940 1.0658</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="54">0.0086 0.0078 0.0230 0.0547 0.1091 0.1859 0.1166 0.1603 0.1143 0.2496 0.7365 0.1254 0.6951 0.3806 0.4660 0.8201 0.8948 1.0025 0.5889 3.4244 1.2331 0.6338 0.5846 0.6558 1.1974 1.6543 3.1330 1.6679 1.9748 1.1358 1.1365 1.1785 1.0048 1.0800 3.8057 1.1172 1.2557 1.5684 3.5626 1.6870 3.9922 3.0377 1.4161 1.4502 11.1810 11.3811 5.4881 5.5857 6.0452 6.1528 6.5488 6.5514 6.5836 7.9739</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="54">0.8177 2.8943 1.4364 4.2683 2.2999 1.5415 0.0943 2.0040 3.7997 3.0955 0.9470 189.1340 8.6009 31.6052 0.8038 0.0176 1.9380 5.7124 20.8620 76.3392 25.3495 19.9234 29.0270 27.6355 26.2883 98.3526 3.2199 164.1365 55.8463 19.6597 8.9908 14.3712 17.6539 30.1016 97.3244 4.8600 12.4179 19.1697 37.3947 22.1426 44.6476 116.4897 0.9992 6.0880 161.2359 250.9566 29.2070 47.4489 42.1474 25.7966 0.7357 0.6723 2.7664 7.3884</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="20">17 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3240">0.04 0.01 -0.11 0.03 0.01 -0.09 0.00 0.00 0.31 -0.25 -0.07 -0.28 0.01 0.00 0.22 0.01 0.01 0.16 0.02 0.02 -0.16 0.01 0.00 0.17 0.01 0.00 0.16 0.02 0.00 0.01 0.02 0.00 0.02 0.03 0.01 -0.06 -0.16 -0.03 0.21 0.19 0.04 0.23 0.20 0.09 -0.22 0.04 0.04 -0.26 0.01 0.00 0.22 0.01 0.00 0.22 0.04 0.01 -0.19 -0.27 -0.07 -0.18 -0.07 0.00 0.05 0.08 0.02 -0.07 0.01 -0.09 0.07 -0.11 0.33 0.11 0.01 -0.07 0.04 0.03 -0.08 -0.17 0.01 -0.05 -0.09 0.04 -0.05 0.02 -0.02 -0.06 0.03 -0.02 -0.02 0.02 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 0.10 -0.28 0.08 -0.26 -0.28 0.05 -0.31 0.10 0.05 -0.04 -0.38 0.06 -0.06 0.02 -0.03 -0.07 0.04 0.01 0.02 -0.02 -0.19 0.30 0.35 -0.10 -0.01 0.00 0.10 0.02 0.06 0.01 -0.06 -0.10 -0.15 0.07 -0.04 0.02 -0.08 -0.08 0.08 0.02 0.19 0.00 0.21 0.09 0.04 -0.07 -0.09 -0.01 -0.08 -0.06 -0.02 -0.04 -0.04 0.04 -0.03 -0.04 0.01 -0.01 -0.02 0.18 -0.19 0.32 0.10 0.20 0.33 -0.08 0.37 -0.02 0.12 0.34 0.20 0.08 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               <property>
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   </module>
</module>
