<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000039971</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-May-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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="0.1488"
                        y3="1.9975"
                        z3="-1.9469"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.7246"
                        y3="1.9343"
                        z3="2.0721"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="3.5184"
                        y3="-1.9699"
                        z3="1.5018"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-4.1000"
                        y3="-1.9273"
                        z3="-1.4816"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.5606"
                        y3="-0.0229"
                        z3="-0.5370"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.4355"
                        y3="0.0333"
                        z3="-0.0621"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.0028"
                        y3="0.0273"
                        z3="0.1281"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.0526"
                        y3="0.8870"
                        z3="-0.9764"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.2046"
                        y3="-0.8464"
                        z3="0.6998"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.6233"
                        y3="0.8495"
                        z3="1.0686"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.7684"
                        y3="-0.8315"
                        z3="-0.6607"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.5909"
                        y3="-0.8722"
                        z3="0.5472"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.4388"
                        y3="0.8610"
                        z3="-1.1289"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.2080"
                        y3="-0.0187"
                        z3="-0.3672"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.1545"
                        y3="-0.8680"
                        z3="-0.5088"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.0094"
                        y3="0.8129"
                        z3="1.2204"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.7751"
                        y3="-0.0459"
                        z3="0.4318"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.7266"
                        y3="-1.5140"
                        z3="1.4146"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.2891"
                        y3="-1.4750"
                        z3="-1.3964"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.9220"
                        y3="1.5261"
                        z3="-1.8415"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.5092"
                        y3="1.4471"
                        z3="1.9484"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.8542"
                        y3="-0.0638"
                        z3="0.5609"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.8006"
                        y3="0.6352"
                        z3="-1.2116"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
               </bondArray>
               <formula concise="C 12 H 6 Cl 4 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">301.9397999999999</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/C12H6Cl4O/c13-6-1-2-9(14)7(3-6)8-4-11(16)12(17)5-10(8)15/h1-5,17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,11,9,13,15,7,6,10,8,12,14,4,2,1,3,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s1s6;s6;s2s7;s7;s3s9;s8;s5s12s13;s4s11;s10;s15s16;s9;s11;s13;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25379.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=000039971.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000039971</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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 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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 3 4 5 5 6 6 6 7 7 8 9 9 10 11 11 12 13 13 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">8 10 12 15 14 23 7 8 9 10 11 13 12 18 16 15 19 14 14 20 17 17 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.7297 1.7296 1.7252 1.7212 1.3632 0.9725 1.4508 1.3948 1.3949 1.3948 1.395 1.3948 1.3949 1.0886 1.3949 1.3949 1.0886 1.3948 1.3949 1.088 1.3949 1.3949 1.0872 1.0869</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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 A33 A34 A35 A36 A37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">14 7 7 8 6 6 10 1 1 6 6 6 12 2 2 7 7 7 15 3 3 9 8 8 14 5 5 12 4 4 11 10 10 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">23 8 9 9 10 11 11 6 13 13 12 18 18 7 16 16 15 19 19 9 14 14 14 20 20 12 13 13 11 17 17 17 21 21 16 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">109.2188 121.807 118.1884 120.0045 121.8009 118.1974 120.0018 121.9749 118.0285 119.9965 119.9904 120.2169 119.7926 121.9901 118.0118 119.9981 119.9944 120.2935 119.7121 119.0468 120.9462 120.0071 120.006 120.1069 119.8872 121.2493 118.7553 119.9955 120.0288 119.9633 120.008 120.0073 120.9568 119.0359 119.9905 120.8028 119.2067</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">23 23 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 1 1 6 6 6 6 18 18 2 2 7 7 7 7 19 19 3 3 9 9 8 8 20 20 4 4 11 11 10 10 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">14 14 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 16 16 16 16 15 15 15 15 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="54">12 13 10 11 10 11 1 13 1 13 12 18 12 18 2 16 2 16 15 19 15 19 14 20 14 20 3 14 3 14 17 21 17 21 4 17 4 17 5 13 5 13 5 12 5 12 16 22 16 22 15 22 15 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="54">-179.9939 0.003 -90.0215 89.9939 89.9846 -90.0 0.0034 -179.9904 179.9972 0.0034 179.9943 -0.0232 0.0003 179.9828 0.076 -179.9811 -179.9396 0.0033 179.9818 -0.0353 -0.0031 179.9798 -179.9911 0.007 0.0029 -179.999 -179.9936 -0.0103 0.0239 -179.9928 179.948 -0.0399 0.0028 -179.9851 180.0 -0.0031 0.0169 -179.9862 -0.0035 179.9996 -179.9865 0.0166 179.9901 -0.0129 -0.008 179.989 -179.9939 -0.0073 0.0092 179.9957 -0.0091 -179.9958 179.9791 -0.0077</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">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|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">125</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 8515 NPrTT= 41412 LenC2= 7188 LenP2D= 22656.</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= 214 RedAO= T EigKep= 3.74D-04 NBF= 214</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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 18 out of a maximum of 125</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="63">0.00145 0.00485 0.01900 0.01919 0.02048 0.02139 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02159 0.02160 0.02162 0.02175 0.03589 0.12562 0.14518 0.15957 0.16001 0.16017 0.16051 0.16540 0.16920 0.22424 0.23353 0.23892 0.24130 0.24558 0.24914 0.24976 0.24993 0.25035 0.25142 0.25498 0.27585 0.32098 0.32563 0.32973 0.34952 0.35016 0.35030 0.35120 0.35294 0.37112 0.41947 0.42336 0.42363 0.42845 0.44111 0.45357 0.46387 0.46451 0.46478 0.46556 0.46715 0.49902 0.52722 0.53358</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.86140013D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00091979 0.00000035</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000023 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="115">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A33 A34 A35 A36 A37 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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="115">3.43633 3.43794 3.41641 3.44126 2.63283 1.87002 2.82511 2.67375 2.68449 2.67920 2.68443 2.65745 2.65258 2.06734 2.66188 2.65724 2.06699 2.67719 2.67536 2.07008 2.66010 2.66861 2.06621 2.06607 1.94382 2.15576 2.08587 2.04131 2.15146 2.07998 2.05150 2.09759 2.04838 2.13693 2.11911 2.08001 2.08390 2.09536 2.05565 2.13193 2.09687 2.08252 2.10365 2.08930 2.08718 2.10670 2.08974 2.09211 2.10131 2.06269 2.14809 2.07239 2.07606 2.07924 2.12788 2.09000 2.09557 2.09759 2.06802 2.11102 2.10414 -3.12709 0.02023 -1.26507 1.90135 1.90138 -1.21539 -0.02129 -3.13673 3.09604 -0.01941 3.13662 -0.02419 0.01827 3.14065 -0.01969 -3.13726 3.09746 -0.02011 3.13451 -0.02557 0.01632 3.13943 -3.10976 0.02407 0.00638 3.14022 3.13268 -0.00433 0.01034 -3.12667 -3.10859 0.02561 0.00950 -3.13948 3.13473 -0.00230 0.01185 -3.12518 0.00073 3.13686 3.13774 -0.00931 -3.13902 0.00832 0.01037 -3.12547 3.13746 0.00033 -0.00870 3.13735 0.00515 -3.14089 -3.12905 0.00810</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="115">0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="115">0.00001 0.00001 0.00001 -0.00001 0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00003 0.00001 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00015 -0.00020 -0.00123 -0.00122 -0.00121 -0.00121 0.00018 0.00006 0.00017 0.00004 -0.00007 0.00001 -0.00005 0.00002 0.00018 0.00006 0.00018 0.00006 -0.00004 0.00001 -0.00004 0.00001 -0.00011 -0.00007 0.00001 0.00005 0.00006 0.00001 -0.00001 -0.00007 -0.00015 -0.00010 -0.00003 0.00002 0.00000 -0.00001 -0.00005 -0.00006 -0.00005 -0.00001 0.00000 0.00005 -0.00001 -0.00005 -0.00005 -0.00010 0.00003 -0.00001 0.00004 0.00001 -0.00002 0.00001 -0.00007 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="115">0.00004 0.00004 0.00004 0.00003 0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00005 -0.00004 0.00006 -0.00002 -0.00003 0.00006 -0.00002 -0.00006 0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00005 0.00001 0.00004 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00045 -0.00042 -0.00004 -0.00011 -0.00013 -0.00020 -0.00003 0.00005 0.00006 0.00014 -0.00004 0.00002 -0.00012 -0.00006 -0.00007 0.00008 0.00000 0.00016 -0.00005 0.00006 -0.00012 -0.00001 0.00001 0.00002 -0.00007 -0.00006 0.00010 0.00005 0.00004 -0.00002 0.00005 0.00001 -0.00010 -0.00015 0.00016 0.00003 0.00005 -0.00008 0.00000 -0.00003 0.00006 0.00003 -0.00004 -0.00001 -0.00006 -0.00002 -0.00010 -0.00003 0.00003 0.00010 0.00000 -0.00006 0.00005 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="115">0.00005 0.00006 0.00005 0.00002 0.00007 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00006 -0.00008 0.00009 -0.00001 -0.00008 0.00010 -0.00002 -0.00006 0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00006 0.00002 0.00004 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00005 0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00060 -0.00062 -0.00127 -0.00134 -0.00135 -0.00142 0.00015 0.00010 0.00022 0.00018 -0.00011 0.00003 -0.00018 -0.00004 0.00011 0.00014 0.00018 0.00021 -0.00009 0.00007 -0.00016 0.00000 -0.00010 -0.00005 -0.00006 -0.00001 0.00016 0.00005 0.00002 -0.00008 -0.00010 -0.00009 -0.00013 -0.00013 0.00016 0.00002 0.00000 -0.00015 -0.00005 -0.00003 0.00006 0.00007 -0.00005 -0.00007 -0.00011 -0.00012 -0.00007 -0.00004 0.00007 0.00011 -0.00002 -0.00005 -0.00002 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="115">3.43638 3.43800 3.41646 3.44128 2.63290 1.87003 2.82511 2.67373 2.68446 2.67919 2.68441 2.65745 2.65258 2.06733 2.66187 2.65724 2.06699 2.67716 2.67535 2.07008 2.66008 2.66861 2.06621 2.06607 1.94376 2.15567 2.08596 2.04130 2.15138 2.08008 2.05148 2.09753 2.04840 2.13698 2.11909 2.08002 2.08391 2.09530 2.05568 2.13197 2.09687 2.08253 2.10364 2.08926 2.08720 2.10672 2.08969 2.09213 2.10133 2.06271 2.14806 2.07240 2.07604 2.07924 2.12789 2.08997 2.09560 2.09759 2.06801 2.11102 2.10414 -3.12769 0.01961 -1.26634 1.90001 1.90003 -1.21681 -0.02114 -3.13663 3.09626 -0.01923 3.13651 -0.02416 0.01809 3.14061 -0.01957 -3.13712 3.09764 -0.01990 3.13441 -0.02551 0.01617 3.13943 -3.10986 0.02402 0.00632 3.14021 3.13284 -0.00428 0.01036 -3.12676 -3.10869 0.02552 0.00937 -3.13960 3.13489 -0.00229 0.01185 -3.12533 0.00068 3.13682 3.13780 -0.00924 -3.13907 0.00825 0.01026 -3.12560 3.13739 0.00029 -0.00863 3.13746 0.00513 -3.14094 -3.12907 0.00805</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">0.000019 0.000005 0.002948 0.000920</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.913343e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 3 4 5 5 6 6 6 7 7 8 9 9 10 11 11 12 13 13 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">8 10 12 15 14 23 7 8 9 10 11 13 12 18 16 15 19 14 14 20 17 17 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.8184 1.8193 1.8079 1.821 1.3932 0.9896 1.495 1.4149 1.4206 1.4178 1.4205 1.4063 1.4037 1.094 1.4086 1.4061 1.0938 1.4167 1.4157 1.0954 1.4077 1.4122 1.0934 1.0933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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 A33 A34 A35 A36 A37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">14 7 7 8 6 6 10 1 1 6 6 6 12 2 2 7 7 7 15 3 3 9 8 8 14 5 5 12 4 4 11 10 10 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">23 8 9 9 10 11 11 6 13 13 12 18 18 7 16 16 15 19 19 9 14 14 14 20 20 12 13 13 11 17 17 17 21 21 16 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">111.3727 123.5158 119.5114 116.9585 123.2694 119.1741 117.542 120.183 117.3636 122.4373 121.4161 119.176 119.3989 120.0552 117.7803 122.1508 120.142 119.3195 120.53 119.7078 119.5869 120.7048 119.7332 119.8689 120.3963 118.1837 123.0765 118.7391 118.9497 119.1315 121.9183 119.748 120.0675 120.1832 118.4889 120.9524 120.5582</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">23 23 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 1 1 6 6 6 6 18 18 2 2 7 7 7 7 19 19 3 3 9 9 8 8 20 20 4 4 11 11 10 10 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">14 14 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 16 16 16 16 15 15 15 15 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="53">12 13 10 11 10 11 1 13 1 13 12 18 12 18 2 16 2 16 15 19 15 19 14 20 14 20 3 14 3 14 17 21 17 21 4 17 4 17 5 13 5 13 5 12 5 12 16 22 16 22 15 22 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="53">-179.1688 1.1588 -72.4831 108.9393 108.9409 -69.6368 -1.2198 -179.7217 177.3899 -1.112 179.7148 -1.3859 1.0468 179.9461 -1.1279 -179.7518 177.4714 -1.1524 179.594 -1.4652 0.9352 179.876 -178.1762 1.3792 0.3657 179.9211 179.4891 -0.2483 0.5923 -179.1452 -178.1093 1.4673 0.5444 -179.8789 179.6066 -0.1319 0.6787 -179.0598 0.0418 179.7287 179.7795 -0.5335 -179.8528 0.4766 0.5942 -179.0765 179.7633 0.0189 -0.4986 179.757 0.2949 -179.9596 -179.2812</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-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|-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="0.1488"
                                 y3="1.9975"
                                 z3="-1.9469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.7246"
                                 y3="1.9343"
                                 z3="2.0721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="3.5184"
                                 y3="-1.9699"
                                 z3="1.5018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-4.1000"
                                 y3="-1.9273"
                                 z3="-1.4816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.5606"
                                 y3="-0.0229"
                                 z3="-0.5370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.4355"
                                 y3="0.0333"
                                 z3="-0.0621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.0028"
                                 y3="0.0273"
                                 z3="0.1281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.0526"
                                 y3="0.8870"
                                 z3="-0.9764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.2046"
                                 y3="-0.8464"
                                 z3="0.6998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.6233"
                                 y3="0.8495"
                                 z3="1.0686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.7684"
                                 y3="-0.8315"
                                 z3="-0.6607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.5909"
                                 y3="-0.8722"
                                 z3="0.5472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.4388"
                                 y3="0.8610"
                                 z3="-1.1289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.2080"
                                 y3="-0.0187"
                                 z3="-0.3672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.1545"
                                 y3="-0.8680"
                                 z3="-0.5088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.0094"
                                 y3="0.8129"
                                 z3="1.2204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.7751"
                                 y3="-0.0459"
                                 z3="0.4318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.7266"
                                 y3="-1.5140"
                                 z3="1.4146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.2891"
                                 y3="-1.4750"
                                 z3="-1.3964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.9220"
                                 y3="1.5261"
                                 z3="-1.8415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.5092"
                                 y3="1.4471"
                                 z3="1.9484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.8542"
                                 y3="-0.0638"
                                 z3="0.5609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.8006"
                                 y3="0.6352"
                                 z3="-1.2116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 6 Cl 4 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">301.9397999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H6Cl4O/c13-6-1-2-9(14)7(3-6)8-4-11(16)12(17)5-10(8)15/h1-5,17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,11,9,13,15,7,6,10,8,12,14,4,2,1,3,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s1s6;s6;s2s7;s7;s3s9;s8;s5s12s13;s4s11;s10;s15s16;s9;s11;s13;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 4.113293 0.000000 6.244037 5.794055 0.000000 5.802832 6.239717 8.181840 0.000000 5.053099 6.210586 3.005611 8.917679 0.000000 2.737289 3.084549 3.995356 5.140982 4.152727 0.000000 3.084395 2.737367 5.130020 4.000530 5.603240 1.450834 0.000000 1.729721 3.680846 4.514811 5.892775 3.650624 1.394834 2.486699 0.000000 4.025854 3.652029 2.694277 5.836577 3.670226 1.394947 2.441886 2.416077 0.000000 3.681234 1.729585 5.879945 4.510896 6.448229 2.486629 1.394838 3.368067 3.317998 0.000000 3.651466 4.025837 5.824312 2.703888 6.381644 2.442003 1.394950 3.318275 3.269543 2.416049 0.000000 4.518801 4.603727 1.725243 7.070885 2.403439 2.415973 3.728193 2.789715 1.394912 4.582095 4.523735 0.000000 2.684186 4.626605 4.012495 7.117227 2.373533 2.415856 3.757621 1.394806 2.789733 4.618419 4.558980 2.415870 0.000000 3.989890 5.022921 2.719686 7.634887 1.363223 2.789722 4.240080 2.416023 2.416027 5.114367 5.050875 1.394777 1.394893 0.000000 4.603370 4.518666 7.055798 1.721170 7.761299 3.728268 2.415992 4.582397 4.523597 2.789726 1.394876 5.841641 5.887187 6.420496 0.000000 4.627018 2.683886 7.101784 3.999864 7.816132 3.757648 2.415933 4.618578 4.558739 1.394868 2.789744 5.886945 5.933330 6.470556 2.415908 0.000000 5.023016 3.989652 7.618518 2.703022 8.391841 4.240208 2.789846 5.114686 5.050746 2.416092 2.416106 6.420440 6.470765 7.028714 1.394891 1.394892 0.000000 4.895321 3.798560 2.830123 5.644011 4.553205 2.158592 2.649814 3.404109 1.088629 3.350803 3.316278 2.154044 3.878356 3.401188 4.379466 4.405664 4.835961 0.000000 3.798534 4.896170 5.635295 2.848332 6.088198 2.651334 2.159392 3.352462 3.317790 3.404587 1.088612 4.381250 4.407459 4.837765 2.153137 3.878345 3.400711 3.459232 0.000000 2.814954 5.364754 4.873947 7.833517 2.605020 3.402558 4.640019 2.156734 3.877683 5.439322 5.380745 3.401082 1.087952 2.154475 6.665707 6.713076 7.245014 4.966304 5.190191 0.000000 5.371896 2.829605 7.827037 4.847733 8.570868 4.647752 3.407545 5.447769 5.388790 2.165131 3.876829 6.674858 6.722499 7.254747 3.394603 1.087195 2.144721 5.195677 4.965400 7.465247 0.000000 5.963894 4.830085 8.638226 2.865878 9.478687 5.327146 3.876712 6.177184 6.110713 3.395672 3.406440 7.488873 7.543111 8.115570 2.163325 2.146353 1.086943 5.828998 4.304933 8.292683 2.452957 0.000000 4.902629 6.557300 3.974056 9.266066 0.972513 4.553870 5.986968 3.763805 4.333567 6.819951 6.753256 3.201313 2.374010 1.917543 8.126325 8.181828 8.758270 5.302213 6.447600 2.172467 8.927349 9.841012 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4472063 0.1826241 0.1762145</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-9.99548 -9.97846 -9.97318 -9.97217 -9.97128 -9.94066 -9.93608 -9.93323 -9.93242 -9.93040 -9.92979 -9.92949 -9.20256 -9.19850 -9.19834 -9.19429 -7.02804 -7.02392 -7.02370 -7.01999 -7.01450 -7.01375 -7.01048 -7.01022 -7.00968 -7.00959 -7.00616 -7.00532 -1.01663 -0.86112 -0.84664 -0.82998 -0.82741 -0.77903 -0.76827 -0.73818 -0.69525 -0.67420 -0.66348 -0.61485 -0.58724 -0.56885 -0.54264 -0.52328 -0.48873 -0.47685 -0.46242 -0.45551 -0.42849 -0.42363 -0.41261 -0.40836 -0.40402 -0.38971 -0.38183 -0.36724 -0.35832 -0.34709 -0.34396 -0.33897 -0.33096 -0.32641 -0.28727 -0.28620 -0.28293 -0.28046 -0.27793 -0.27606 -0.25268 -0.23692 -0.22159 -0.21254</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.06876 -0.05932 -0.05295 -0.04620 -0.00439 0.00752 0.01329 0.01948 0.02701 0.07885 0.08322 0.11548 0.11928 0.12251 0.13864 0.14550 0.14902 0.17135 0.18100 0.19852 0.20099 0.20576 0.22415 0.25028 0.25419 0.26238 0.27327 0.28347 0.29389 0.30551 0.30873 0.32911 0.33155 0.33389 0.34103 0.34701 0.35537 0.35668 0.36461 0.37219 0.37514 0.38493 0.39043 0.39617 0.40154 0.40799 0.41949 0.42143 0.42891 0.44257 0.45948 0.46981 0.47650 0.49903 0.50296 0.52377 0.52947 0.53785 0.56129 0.56544 0.57470 0.59489 0.62300 0.64186 0.65309 0.66028 0.66867 0.67769 0.68487 0.69565 0.69811 0.71791 0.72023 0.72418 0.73478 0.74525 0.75945 0.77278 0.83143 0.83311 0.84989 0.86133 0.87378 0.89362 0.91456 0.93193 0.93907 0.96230 0.99454 1.00793 1.03536 1.04799 1.06874 1.12745 1.14881 1.15098 1.16495 1.18223 1.22523 1.27663 1.29020 1.40036 1.43964 1.71639 5.86302 5.86940 5.87516 5.87829 5.88950 5.89188 5.89455 5.89976 5.90121 5.90403 5.91283 5.93540 8.83340 8.83996 8.90092 8.90561 22.21073 22.39524 22.49468 22.53563 22.57329 22.59845 22.65272 22.66473 22.67546 22.69346 22.78942 22.79257 41.50364 217.75030 217.75746 217.81980 217.82973</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="214">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="214">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|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="214">-100.72176 -100.71766 -100.71721 -100.71359 -18.81586 -9.99548 -9.97846 -9.97318 -9.97217 -9.97128 -9.94066 -9.93608 -9.93323 -9.93242 -9.93040 -9.92979 -9.92949 -9.20256 -9.19850 -9.19834 -9.19429 -7.02804 -7.02392 -7.02370 -7.01999 -7.01450 -7.01375 -7.01048 -7.01022 -7.00968 -7.00959 -7.00616 -7.00532 -1.01663 -0.86112 -0.84664 -0.82998 -0.82741 -0.77903 -0.76827 -0.73818 -0.69525 -0.67420 -0.66348 -0.61485 -0.58724 -0.56885 -0.54264 -0.52328 -0.48873 -0.47685 -0.46242 -0.45551 -0.42849 -0.42363 -0.41261 -0.40836 -0.40402 -0.38971 -0.38183 -0.36724 -0.35832 -0.34709 -0.34396 -0.33897 -0.33096 -0.32641 -0.28727 -0.28620 -0.28293 -0.28046 -0.27793 -0.27606 -0.25268 -0.23692 -0.22159 -0.21254 -0.06876 -0.05932 -0.05295 -0.04620 -0.00439 0.00752 0.01329 0.01948 0.02701 0.07885 0.08322 0.11548 0.11928 0.12251 0.13864 0.14550 0.14902 0.17135 0.18100 0.19852 0.20099 0.20576 0.22415 0.25028 0.25419 0.26238 0.27327 0.28347 0.29389 0.30551 0.30873 0.32911 0.33155 0.33389 0.34103 0.34701 0.35537 0.35668 0.36461 0.37219 0.37514 0.38493 0.39043 0.39617 0.40154 0.40799 0.41949 0.42143 0.42891 0.44257 0.45948 0.46981 0.47650 0.49903 0.50296 0.52377 0.52947 0.53785 0.56129 0.56544 0.57470 0.59489 0.62300 0.64186 0.65309 0.66028 0.66867 0.67769 0.68487 0.69565 0.69811 0.71791 0.72023 0.72418 0.73478 0.74525 0.75945 0.77278 0.83143 0.83311 0.84989 0.86133 0.87378 0.89362 0.91456 0.93193 0.93907 0.96230 0.99454 1.00793 1.03536 1.04799 1.06874 1.12745 1.14881 1.15098 1.16495 1.18223 1.22523 1.27663 1.29020 1.40036 1.43964 1.71639 5.86302 5.86940 5.87516 5.87829 5.88950 5.89188 5.89455 5.89976 5.90121 5.90403 5.91283 5.93540 8.83340 8.83996 8.90092 8.90561 22.21073 22.39524 22.49468 22.53563 22.57329 22.59845 22.65272 22.66473 22.67546 22.69346 22.78942 22.79257 41.50364 217.75030 217.75746 217.81980 217.82973</array>
                     <matrix cols="214"
                             dataType="xsd:double"
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                  <module cmlx:templateRef="l601.grossorbpop">
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                           <atom elementType="C"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.738676"
                                 y3="-1.73035"
                                 z3="1.135556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.31214"
                                 y3="-1.707264"
                                 z3="-1.143276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.006913"
                                 y3="1.772537"
                                 z3="-1.625125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.622571"
                                 y3="1.698048"
                                 z3="1.718158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.970532"
                                 y3="-0.08857"
                                 z3="0.564863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.036863"
                                 y3="0.651367"
                                 z3="-1.055988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 6 Cl 4 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">301.9397999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H6Cl4O/c13-6-1-2-9(14)7(3-6)8-4-11(16)12(17)5-10(8)15/h1-5,17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,11,9,13,15,7,6,10,8,12,14,4,2,1,3,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s1s6;s6;s2s7;s7;s3s9;s8;s5s12s13;s4s11;s10;s15s16;s9;s11;s13;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 3.666051 0.000000 6.419470 6.374434 0.000000 6.384050 6.421745 8.094587 0.000000 5.229732 6.403674 2.987243 9.140038 0.000000 2.809926 3.165857 4.121268 5.294602 4.259784 0.000000 3.171494 2.811311 5.294172 4.119325 5.753575 1.494986 0.000000 1.818429 3.517622 4.602333 6.259240 3.736658 1.414888 2.563751 0.000000 4.109768 4.032636 2.784608 5.814691 3.704224 1.420568 2.518984 2.417088 0.000000 3.525204 1.819278 6.256637 4.603596 6.652119 2.563303 1.417771 3.358844 3.566605 0.000000 4.036941 4.116286 5.807597 2.787894 6.547718 2.514629 1.420538 3.562716 3.214909 2.427044 0.000000 4.611720 4.950904 1.807885 7.086209 2.410933 2.463154 3.819557 2.794476 1.403686 4.816213 4.524173 0.000000 2.763153 4.544769 4.105626 7.464381 2.469491 2.472640 3.858597 1.406263 2.814401 4.670840 4.787616 2.437239 0.000000 4.093483 5.181174 2.793688 7.840855 1.393232 2.867558 4.362046 2.440641 2.451166 5.284823 5.192996 1.416705 1.415741 0.000000 4.950122 4.600850 7.078481 1.821038 7.938347 3.809243 2.449742 4.807714 4.522148 2.782580 1.406149 5.875823 6.106949 6.573402 0.000000 4.555438 2.771778 7.462216 4.102068 8.034318 3.858892 2.473810 4.672690 4.793543 1.408606 2.825116 6.115815 6.027287 6.657281 2.423242 0.000000 5.189733 4.096834 7.834781 2.791688 8.614286 4.358466 2.863908 5.283450 5.195724 2.439753 2.460043 6.577695 6.654125 7.224066 1.407665 1.412166 0.000000 4.982723 4.341212 2.903045 5.452355 4.571910 2.174864 2.712576 3.412881 1.093987 3.676518 3.131840 2.162122 3.908313 3.436758 4.277259 4.706245 4.966799 0.000000 4.341165 4.986108 5.444995 2.916932 6.234504 2.707984 2.176246 3.670095 3.130521 3.421796 1.093803 4.276789 4.697473 4.961562 2.176301 3.918856 3.448051 3.065853 0.000000 2.866010 5.157354 4.978149 8.264407 2.739456 3.456157 4.733304 2.170697 3.909690 5.435110 5.654268 3.436821 1.095438 2.184882 6.925175 6.757463 7.423190 5.003647 5.567353 0.000000 5.169198 2.881907 8.264249 4.969127 8.777893 4.735085 3.457866 5.438710 5.661820 2.173240 3.918423 6.936066 6.759521 7.428359 3.420076 1.093391 2.177683 5.577976 5.012190 7.425170 0.000000 6.138727 4.953064 8.857708 2.930199 9.706827 5.451683 3.957204 6.354595 6.261920 3.434741 3.450296 7.651548 7.734009 8.316932 2.181738 2.181621 1.093316 5.967930 4.349914 8.479352 2.517755 0.000000 5.163479 6.704798 3.976736 9.667850 0.989569 4.736949 6.219661 3.934669 4.428808 7.057224 7.059047 3.252777 2.540441 1.981219 8.438905 8.446410 9.073994 5.380507 6.773521 2.387810 9.152990 10.164774 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4110301 0.1854205 0.1582966</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= 200 201 202 202 202 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 8515 NPrTT= 41412 LenC2= 7133 LenP2D= 22335.</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= 214 RedAO= T EigKep= 4.36D-04 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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= 202 202 202 203 203 MxSgAt= 23 MxSgA2= 23.</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">-2374.98897376429</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.04318049645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054206732161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.23122653326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.188046036812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.21870319195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.012523341316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.25489367475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036190482801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.26758245781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012688783062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.26772000585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000137548041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.26773935738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019351526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.26774165327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002295897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.26778198721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040333931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.26778200023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.26778207443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.26778234059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000266160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.26778235126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.26778235153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.26778235170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.26778235164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.26778235162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</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">-2375.26778235</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.368830601682e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.825605454570e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.478410072376e+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=269754147.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158552 IEndB=      158552 NGot=   402653184 MDV=   137868118</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   137868118 LenY=   137821881</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=  23005 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">-3.05683063e-02 4.95672356e-01 -4.14811778e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022558399 0.024517904 -0.020875243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023232484 0.024382147 0.021956505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024039245 -0.024616928 0.020997042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024684094 -0.027705541 -0.025457316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022372525 -0.014659324 0.011385205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001315165 0.000728940 0.001844935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004085609 0.000643668 -0.002220815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023267300 -0.013819740 0.010305971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007074205 -0.002872177 0.001194477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021441275 -0.012247846 -0.009563375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005358180 -0.008131278 -0.006886641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014163658 0.007183032 -0.005454591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007109244 0.005323206 -0.004504760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005340118 0.006994108 -0.005925200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016033921 0.017531678 0.016265232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007889489 0.003221484 0.004635047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011564204 0.001365045 0.002927311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001612507 -0.001515591 0.002003557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003150687 -0.001340234 -0.002106012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002125161 0.003880794 -0.004030427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000688360 0.003338367 0.003521070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005202075 -0.000988751 -0.000370014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009086520 0.008787036 -0.009641958</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.027705541</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012827224</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">-2375.28969962861</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.29002470378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000325075171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.29002283297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001870803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.29002630518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003472202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.29015791872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000131613540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.29015802086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000102140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.29015769054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000330312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.29015823602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000545475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.29015825649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.29015825680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.29015825681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.29015825690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</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">-2375.29015826</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.367506574286e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.751097554500e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.441991959322e+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=269754147.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158552 IEndB=      158552 NGot=   402653184 MDV=   137868118</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   137868118 LenY=   137821881</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=  23005 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="214">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214</array>
                     <array dataType="xsd:string" dictRef="x:label" size="214">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="214">-100.718166 -100.715364 -100.714980 -100.713821 -18.822708 -10.006999 -9.990557 -9.986057 -9.984741 -9.982743 -9.957402 -9.952591 -9.944777 -9.942947 -9.941933 -9.941585 -9.941288 -9.197145 -9.194352 -9.193958 -9.192634 -7.023075 -7.020221 -7.019847 -7.018858 -7.009132 -7.008680 -7.006336 -7.005995 -7.005969 -7.005490 -7.004591 -7.003894 -1.004546 -0.846306 -0.831448 -0.807179 -0.802456 -0.766488 -0.758744 -0.736994 -0.698155 -0.677458 -0.667680 -0.613605 -0.584452 -0.571755 -0.542546 -0.522276 -0.486183 -0.471545 -0.458196 -0.453568 -0.426524 -0.421170 -0.406195 -0.402925 -0.398306 -0.390891 -0.378488 -0.363317 -0.352550 -0.349246 -0.338907 -0.333376 -0.328110 -0.318503 -0.283758 -0.282796 -0.281537 -0.278808 -0.277447 -0.275280 -0.258883 -0.242164 -0.228485 -0.218366 -0.077045 -0.072892 -0.062341 -0.053772 -0.037735 -0.025017 -0.023213 -0.022075 0.011636 0.064821 0.071518 0.108957 0.112189 0.114625 0.132714 0.136558 0.145829 0.163372 0.174501 0.176630 0.193578 0.202702 0.215495 0.237001 0.249529 0.256335 0.269737 0.276508 0.289058 0.304522 0.311289 0.316329 0.323558 0.329401 0.332308 0.346527 0.352363 0.353521 0.355598 0.362195 0.370808 0.375196 0.381399 0.382899 0.385400 0.391559 0.407105 0.411364 0.425960 0.430256 0.442480 0.466139 0.470041 0.482889 0.502518 0.513479 0.522013 0.530187 0.544941 0.556865 0.570140 0.574506 0.598105 0.625865 0.632698 0.636388 0.652770 0.674059 0.676730 0.681471 0.695697 0.706116 0.722058 0.725815 0.737500 0.743742 0.754970 0.764714 0.814396 0.818592 0.848218 0.860519 0.861764 0.882578 0.914737 0.926821 0.930555 0.958379 0.980653 0.993160 1.014813 1.043296 1.058363 1.106265 1.126412 1.137949 1.152113 1.175518 1.212633 1.242178 1.315541 1.374974 1.410518 1.698506 5.856282 5.864148 5.869278 5.888763 5.889989 5.896055 5.897008 5.901556 5.902952 5.905894 5.908926 5.954129 8.779352 8.790966 8.836268 8.883303 22.199723 22.380859 22.482131 22.521845 22.554098 22.582510 22.634359 22.646688 22.655830 22.662467 22.755416 22.761032 41.490542 217.682979 217.692588 217.741341 217.795167</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="214">137.016835 137.016882 137.016843 137.016900 29.116557 15.956410 15.955486 15.955401 15.956319 15.955362 15.954029 15.953690 15.953637 15.953837 15.954514 15.954952 15.953752 21.398211 21.398130 21.398208 21.398395 20.478947 20.478982 20.478994 20.478761 20.497644 20.497751 20.497637 20.497574 20.497701 20.497764 20.497894 20.498446 2.579085 1.753912 1.883405 2.460752 2.543886 2.614021 2.591819 1.741388 1.779637 2.353669 2.313224 1.624244 1.561831 1.633955 1.905539 1.755764 1.623073 1.472781 1.491337 1.434931 1.444094 1.500634 2.054202 1.965017 1.273261 1.658941 1.239355 1.744296 1.723737 1.681646 1.725773 2.238445 1.710885 1.836210 2.257994 2.338905 2.275450 2.280838 2.327297 2.417864 1.310525 1.665328 1.921829 1.910064 1.566535 1.529488 1.628954 1.842225 2.546031 2.550033 2.816758 2.830644 1.575037 1.864460 1.913438 1.400011 1.475834 1.591868 1.389329 1.425913 1.673489 1.439212 1.356006 1.813459 1.409525 1.033914 1.410317 1.550924 1.287969 1.383562 1.429047 1.426562 1.368853 1.585158 1.715579 2.042497 1.852069 1.476740 2.127780 1.683034 2.176463 1.892645 1.855897 1.731175 2.036031 2.478097 1.723711 1.547685 1.632620 1.774054 1.903109 2.318443 2.102605 2.114974 2.079497 1.799694 1.898967 1.985177 2.382306 2.796264 2.396317 2.491233 2.103294 2.718199 2.441303 2.699016 2.935004 3.167647 2.979589 3.004066 2.887398 2.815756 2.891183 3.094128 2.807250 2.943198 2.840089 2.879068 3.041538 2.750868 2.932390 2.649928 2.907783 2.913029 2.897191 2.880142 2.983793 2.809191 2.904145 3.026411 2.949350 2.937683 2.946710 3.049095 3.183909 2.839967 3.171218 3.177055 3.566068 3.577133 2.861852 3.243911 3.305351 2.903081 3.237462 3.121165 3.118987 5.071549 16.522945 16.518515 16.517150 16.517803 16.543706 16.538336 16.568325 16.570655 16.543264 16.573525 16.521404 16.504530 34.862113 34.859786 34.876260 34.903694 57.408683 57.403430 57.408523 57.405244 57.407677 57.404427 57.401337 57.399761 57.395614 57.393695 57.381521 57.388110 105.845706 561.905603 561.915423 561.968158 562.028967</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.367506574286D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3494.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun May  7 13:05:21 2017</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Cl Cl Cl Cl O C C C C C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.019044 0.016320 0.030852 0.001513 -0.395091 0.467612 0.446805 -0.395021 -0.340970 -0.395919 -0.324065 -0.373421 -0.387990 0.492996 -0.164076 -0.186868 -0.204696 0.280436 0.277515 0.248132 0.261300 0.260468 0.365125</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-10.00700 -9.99056 -9.98606 -9.98474 -9.98274 -9.95740 -9.95259 -9.94478 -9.94295 -9.94193 -9.94158 -9.94129 -9.19715 -9.19435 -9.19396 -9.19263 -7.02307 -7.02022 -7.01985 -7.01886 -7.00913 -7.00868 -7.00634 -7.00599 -7.00597 -7.00549 -7.00459 -7.00389 -1.00455 -0.84631 -0.83145 -0.80718 -0.80246 -0.76649 -0.75874 -0.73699 -0.69816 -0.67746 -0.66768 -0.61360 -0.58445 -0.57175 -0.54255 -0.52228 -0.48618 -0.47155 -0.45820 -0.45357 -0.42652 -0.42117 -0.40620 -0.40292 -0.39831 -0.39089 -0.37849 -0.36332 -0.35255 -0.34925 -0.33891 -0.33338 -0.32811 -0.31850 -0.28376 -0.28280 -0.28154 -0.27881 -0.27745 -0.27528 -0.25888 -0.24216 -0.22849 -0.21837</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.07705 -0.07289 -0.06234 -0.05377 -0.03773 -0.02502 -0.02321 -0.02208 0.01164 0.06482 0.07152 0.10896 0.11219 0.11463 0.13271 0.13656 0.14583 0.16337 0.17450 0.17663 0.19358 0.20270 0.21549 0.23700 0.24953 0.25633 0.26974 0.27651 0.28906 0.30452 0.31129 0.31633 0.32356 0.32940 0.33231 0.34653 0.35236 0.35352 0.35560 0.36219 0.37081 0.37520 0.38140 0.38290 0.38540 0.39156 0.40710 0.41136 0.42596 0.43026 0.44248 0.46614 0.47004 0.48289 0.50252 0.51348 0.52201 0.53019 0.54494 0.55686 0.57014 0.57451 0.59811 0.62587 0.63270 0.63639 0.65277 0.67406 0.67673 0.68147 0.69570 0.70612 0.72206 0.72581 0.73750 0.74374 0.75497 0.76471 0.81440 0.81859 0.84822 0.86052 0.86176 0.88258 0.91474 0.92682 0.93056 0.95838 0.98065 0.99316 1.01481 1.04330 1.05836 1.10627 1.12641 1.13795 1.15211 1.17552 1.21263 1.24218 1.31554 1.37497 1.41052 1.69851 5.85628 5.86415 5.86928 5.88876 5.88999 5.89605 5.89701 5.90156 5.90295 5.90589 5.90893 5.95413 8.77935 8.79097 8.83627 8.88330 22.19972 22.38086 22.48213 22.52185 22.55410 22.58251 22.63436 22.64669 22.65583 22.66247 22.75542 22.76103 41.49054 217.68298 217.69259 217.74134 217.79517</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="214">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="214">0.74384 1.22401 0.97487 1.00977 1.09086 0.93121 1.79799 1.79169 1.79767 0.22747 0.22825 0.22785 0.86491 0.78177 0.85708 0.85454 0.75365 0.86854 0.74384 1.22401 0.97484 1.00983 1.09060 0.92962 1.79807 1.79202 1.79729 0.22749 0.22824 0.22789 0.86565 0.78570 0.85216 0.85701 0.76104 0.86166 0.74384 1.22401 0.97478 1.00997 1.09308 0.92239 1.79781 1.79106 1.79841 0.22744 0.22833 0.22789 0.86334 0.77375 0.86563 0.84478 0.73600 0.88202 0.74384 1.22402 0.97467 1.01025 1.08939 0.92894 1.79732 1.79185 1.79829 0.22766 0.22830 0.22795 0.85498 0.78311 0.86332 0.85239 0.76113 0.88944 1.13231 0.85942 0.95161 0.89473 1.01995 1.18958 1.24477 0.27332 0.38927 0.44662 1.17429 0.81388 0.74673 0.42276 0.89816 0.87390 0.84634 -0.12969 -0.10693 0.02153 1.17434 0.81385 0.75147 0.42072 0.90203 0.86707 0.83384 -0.12776 -0.08089 0.01801 1.17448 0.81380 0.74092 0.73628 0.89539 0.80687 0.83137 0.07787 0.07410 0.14976 1.17438 0.81395 0.75255 0.54186 0.90207 0.88398 0.83015 0.03387 0.19445 0.21538 1.17448 0.81381 0.74133 0.73835 0.89995 0.80483 0.82940 0.07731 0.09358 0.15368 1.17437 0.81395 0.75243 0.54557 0.90255 0.87927 0.83650 -0.00039 0.20480 0.22316 1.17440 0.81397 0.73658 0.70131 0.90298 0.81319 0.84793 0.10251 0.05316 0.16307 1.17428 0.81410 0.74296 0.52432 0.89957 0.88700 0.86078 0.06723 0.16144 0.22195 1.17442 0.81398 0.77336 0.29230 0.77101 0.90627 0.86103 0.00423 -0.05951 0.05020 1.17449 0.81398 0.74934 0.64281 0.89786 0.80783 0.83174 -0.01566 0.05690 0.14379 1.17438 0.81407 0.75494 0.51451 0.89920 0.87989 0.83581 -0.03114 0.15313 0.19610 1.17439 0.81409 0.75446 0.53655 0.95056 0.85012 0.81382 0.16003 0.04859 0.11740 0.50905 0.21435 0.50935 0.21329 0.50806 0.23606 0.51007 0.22681 0.51015 0.22551 0.48158 0.14978</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Cl Cl Cl Cl O C C C C C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.025971 -0.026956 -0.004549 -0.046838 -0.401573 0.439040 0.427321 -0.300849 -0.342647 -0.326716 -0.332216 -0.309092 -0.353637 0.412710 -0.103086 -0.190885 -0.220007 0.276605 0.277361 0.255885 0.263115 0.264340 0.368645</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.09822485e-01 6.08933699e-01 -3.24812204e-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">0.2791 1.5478 -0.8256</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7763</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-114.4426 -128.4028 -125.4663</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.7716 -13.8963 -1.7864</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.3279 -5.6322 -2.6957 6.7716 -13.8963 -1.7864</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">25.7048 1.2994 -1.2998 18.3097 83.5820 -18.1670 19.3976 2.0830 0.0240 -12.8872</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5296.8656 -2026.8045 -1019.9891 153.5008 -387.8179 -9.1879 -10.7636 -88.1733 -7.8522 -1289.3410 -1066.9653 -489.6147 -42.6046 -36.6260 3.2150</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">-2375.2901583</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.752E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.227E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.1916185,-4.1874216,-2.0041969,5.0345401,-10.331586,-1.3281763</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H6Cl4O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1098225 0.6089337 -0.3248122</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="0.1957324"
                        y3="2.32403119"
                        z3="-1.70956854">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000003588 0.000002989 -0.000005874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000003242 0.000002111 0.000008986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000018 -0.000001674 0.000000053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000004177 -0.000001261 -0.000000119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000023719 0.000008956 0.000012032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000030641 0.000000469 0.000004764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000034779 -0.000007309 -0.000005712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000000344 -0.000005522 0.000002177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000007168 0.000000047 0.000003914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000012215 -0.000007443 -0.000003109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000004961 0.000005418 -0.000000663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000007962 0.000014009 -0.000013835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000005144 0.000012303 -0.000003330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000028371 -0.000016862 0.000009550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003134 0.000001109 -0.000000316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000010165 0.000005390 0.000004110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003248 -0.000009490 -0.000004937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000628 0.000001488 -0.000000536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000373 -0.000000865 -0.000001482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001617 0.000003914 0.000003370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003370 -0.000004102 -0.000000297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000246 -0.000002781 -0.000000423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000006077 -0.000000895 -0.000008322</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.80000937"
                        y3="2.27120845"
                        z3="1.81826946"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="3.58297346"
                        y3="-2.31074213"
                        z3="1.16359472"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-4.16679312"
                        y3="-2.30602509"
                        z3="-1.17380458"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.67639519"
                        y3="-0.09240788"
                        z3="-0.51182856"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.44208356"
                        y3="0.05492109"
                        z3="-0.07062531"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.04098978"
                        y3="0.04572083"
                        z3="0.1175046"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.12514038"
                        y3="1.0206417"
                        z3="-0.84697834"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.22958932"
                        y3="-0.96531621"
                        z3="0.52684046"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.72848523"
                        y3="0.98723739"
                        z3="0.92433191"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.81265823"
                        y3="-0.96693272"
                        z3="-0.51256675"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.62422881"
                        y3="-0.9986904"
                        z3="0.37126977"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.52143149"
                        y3="1.00439654"
                        z3="-1.01336351"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.29034864"
                        y3="-0.01145391"
                        z3="-0.39599986"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.20808751"
                        y3="-0.99992461"
                        z3="-0.34244107"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.1270026"
                        y3="0.95351297"
                        z3="1.08920375"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.88430684"
                        y3="-0.05034404"
                        z3="0.4465738"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.73867605"
                        y3="-1.73035019"
                        z3="1.13555649"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.31213952"
                        y3="-1.70726449"
                        z3="-1.14327633"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.00691323"
                        y3="1.77253719"
                        z3="-1.62512462"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.62257099"
                        y3="1.69804776"
                        z3="1.71815768"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.97053222"
                        y3="-0.08857031"
                        z3="0.56486302"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.03686288"
                        y3="0.65136687"
                        z3="-1.05598821"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">301.9397999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H6Cl4O/c13-6-1-2-9(14)7(3-6)8-4-11(16)12(17)5-10(8)15/h1-5,17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,11,9,13,15,7,6,10,8,12,14,4,2,1,3,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s1s6;s6;s2s7;s7;s3s9;s8;s5s12s13;s4s11;s10;s15s16;s9;s11;s13;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000039971</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-May-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">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H6Cl4O)]</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="0.19573"
                        y3="2.32403"
                        z3="-1.70957"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.80001"
                        y3="2.27121"
                        z3="1.81827"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="3.58297"
                        y3="-2.31074"
                        z3="1.1636"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-4.16679"
                        y3="-2.30602"
                        z3="-1.1738"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.6764"
                        y3="-0.09241"
                        z3="-0.51183"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.44208"
                        y3="0.05492"
                        z3="-0.07063"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.04099"
                        y3="0.04572"
                        z3="0.11751"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.12514"
                        y3="1.02064"
                        z3="-0.84698"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.22959"
                        y3="-0.96532"
                        z3="0.52684"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.72849"
                        y3="0.98724"
                        z3="0.92433"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.81266"
                        y3="-0.96693"
                        z3="-0.51257"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.62423"
                        y3="-0.99869"
                        z3="0.37127"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.52143"
                        y3="1.0044"
                        z3="-1.01336"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.29035"
                        y3="-0.01145"
                        z3="-0.3960"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.20809"
                        y3="-0.99993"
                        z3="-0.34244"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.1270"
                        y3="0.95351"
                        z3="1.0892"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.88431"
                        y3="-0.05034"
                        z3="0.44657"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.73868"
                        y3="-1.73035"
                        z3="1.13556"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.31214"
                        y3="-1.70726"
                        z3="-1.14328"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.00691"
                        y3="1.77254"
                        z3="-1.62513"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.62257"
                        y3="1.69805"
                        z3="1.71816"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.97053"
                        y3="-0.08857"
                        z3="0.56486"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.03686"
                        y3="0.65137"
                        z3="-1.05599"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
               </bondArray>
               <formula concise="C 12 H 6 Cl 4 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">301.9397999999999</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/C12H6Cl4O/c13-6-1-2-9(14)7(3-6)8-4-11(16)12(17)5-10(8)15/h1-5,17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,11,9,13,15,7,6,10,8,12,14,4,2,1,3,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s1s6;s6;s2s7;s7;s3s9;s8;s5s12s13;s4s11;s10;s15s16;s9;s11;s13;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10820.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=000039971-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000039971</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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 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">0.000044 0.000016 0.019987 0.006522</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">-7.254896e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1566.3088854476</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">480</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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="0.195732"
                                 y3="2.324031"
                                 z3="-1.709569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.800009"
                                 y3="2.271208"
                                 z3="1.818269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="3.582973"
                                 y3="-2.310742"
                                 z3="1.163595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-4.166793"
                                 y3="-2.306025"
                                 z3="-1.173805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.676395"
                                 y3="-0.092408"
                                 z3="-0.511829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.442084"
                                 y3="0.054921"
                                 z3="-0.070625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.04099"
                                 y3="0.045721"
                                 z3="0.117505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.12514"
                                 y3="1.020642"
                                 z3="-0.846978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.229589"
                                 y3="-0.965316"
                                 z3="0.52684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.728485"
                                 y3="0.987237"
                                 z3="0.924332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.812658"
                                 y3="-0.966933"
                                 z3="-0.512567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.624229"
                                 y3="-0.99869"
                                 z3="0.37127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.521431"
                                 y3="1.004397"
                                 z3="-1.013364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.290349"
                                 y3="-0.011454"
                                 z3="-0.3960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.208088"
                                 y3="-0.999925"
                                 z3="-0.342441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.127003"
                                 y3="0.953513"
                                 z3="1.089204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.884307"
                                 y3="-0.050344"
                                 z3="0.446574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.738676"
                                 y3="-1.73035"
                                 z3="1.135556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.31214"
                                 y3="-1.707264"
                                 z3="-1.143276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.006913"
                                 y3="1.772537"
                                 z3="-1.625125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.622571"
                                 y3="1.698048"
                                 z3="1.718158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.970532"
                                 y3="-0.08857"
                                 z3="0.564863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.036863"
                                 y3="0.651367"
                                 z3="-1.055988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 6 Cl 4 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">301.9397999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H6Cl4O/c13-6-1-2-9(14)7(3-6)8-4-11(16)12(17)5-10(8)15/h1-5,17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,11,9,13,15,7,6,10,8,12,14,4,2,1,3,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s1s6;s6;s2s7;s7;s3s9;s8;s5s12s13;s4s11;s10;s15s16;s9;s11;s13;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 3.666051 0.000000 6.419470 6.374433 0.000000 6.384049 6.421745 8.094587 0.000000 5.229732 6.403674 2.987243 9.140038 0.000000 2.809926 3.165856 4.121267 5.294603 4.259784 0.000000 3.171494 2.811310 5.294172 4.119325 5.753576 1.494987 0.000000 1.818429 3.517621 4.602333 6.259240 3.736659 1.414887 2.563751 0.000000 4.109768 4.032635 2.784608 5.814691 3.704224 1.420568 2.518984 2.417088 0.000000 3.525204 1.819278 6.256636 4.603596 6.652118 2.563303 1.417770 3.358844 3.566604 0.000000 4.036940 4.116286 5.807596 2.787894 6.547717 2.514629 1.420539 3.562716 3.214908 2.427044 0.000000 4.611720 4.950903 1.807885 7.086209 2.410933 2.463153 3.819558 2.794476 1.403687 4.816212 4.524173 0.000000 2.763152 4.544768 4.105626 7.464380 2.469492 2.472639 3.858597 1.406263 2.814401 4.670840 4.787616 2.437239 0.000000 4.093484 5.181174 2.793688 7.840855 1.393231 2.867558 4.362047 2.440642 2.451167 5.284823 5.192996 1.416705 1.415742 0.000000 4.950123 4.600850 7.078481 1.821038 7.938347 3.809244 2.449743 4.807714 4.522148 2.782580 1.406149 5.875824 6.106950 6.573403 0.000000 4.555438 2.771779 7.462216 4.102068 8.034319 3.858893 2.473810 4.672689 4.793543 1.408607 2.825117 6.115815 6.027287 6.657282 2.423242 0.000000 5.189733 4.096834 7.834781 2.791688 8.614286 4.358467 2.863908 5.283450 5.195724 2.439753 2.460044 6.577695 6.654125 7.224066 1.407665 1.412166 0.000000 4.982723 4.341211 2.903044 5.452355 4.571910 2.174864 2.712576 3.412880 1.093987 3.676517 3.131840 2.162122 3.908313 3.436758 4.277259 4.706245 4.966799 0.000000 4.341164 4.986107 5.444995 2.916932 6.234504 2.707984 2.176246 3.670095 3.130521 3.421795 1.093802 4.276789 4.697473 4.961562 2.176301 3.918856 3.448050 3.065853 0.000000 2.866010 5.157353 4.978149 8.264407 2.739456 3.456157 4.733305 2.170698 3.909690 5.435110 5.654268 3.436821 1.095438 2.184882 6.925176 6.757463 7.423190 5.003646 5.567352 0.000000 5.169198 2.881908 8.264248 4.969128 8.777893 4.735085 3.457866 5.438710 5.661820 2.173240 3.918424 6.936066 6.759521 7.428359 3.420076 1.093391 2.177684 5.577976 5.012190 7.425170 0.000000 6.138727 4.953064 8.857707 2.930200 9.706827 5.451683 3.957204 6.354594 6.261919 3.434741 3.450296 7.651548 7.734008 8.316932 2.181737 2.181621 1.093315 5.967930 4.349913 8.479351 2.517755 0.000000 5.163480 6.704798 3.976737 9.667850 0.989569 4.736949 6.219662 3.934670 4.428808 7.057224 7.059047 3.252777 2.540442 1.981219 8.438906 8.446410 9.073994 5.380507 6.773522 2.387810 9.152990 10.164773 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H6Cl4O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-0.168264"
                                 y3="-2.304157"
                                 z3="-1.737176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.688511"
                                 y3="-2.294411"
                                 z3="1.82734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-3.655751"
                                 y3="2.305976"
                                 z3="1.054545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="4.179667"
                                 y3="2.308242"
                                 z3="-0.977337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.687328"
                                 y3="0.109843"
                                 z3="-0.688003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.473891"
                                 y3="-0.053398"
                                 z3="-0.08298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.000684"
                                 y3="-0.050161"
                                 z3="0.163204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.128022"
                                 y3="-1.008383"
                                 z3="-0.896627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.282058"
                                 y3="0.961925"
                                 z3="0.494945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.654029"
                                 y3="-1.002641"
                                 z3="0.985391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.798597"
                                 y3="0.967682"
                                 z3="-0.424385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.669453"
                                 y3="1.000658"
                                 z3="0.285252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.516679"
                                 y3="-0.986649"
                                 z3="-1.11739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.307063"
                                 y3="0.024011"
                                 z3="-0.518905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.18635"
                                 y3="0.995141"
                                 z3="-0.199349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.045076"
                                 y3="-0.974398"
                                 z3="1.205307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.82911"
                                 y3="0.034829"
                                 z3="0.604506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.813773"
                                 y3="1.718655"
                                 z3="1.131244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.324755"
                                 y3="1.716489"
                                 z3="-1.065606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.979424"
                                 y3="-1.746465"
                                 z3="-1.756554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.514032"
                                 y3="-1.727376"
                                 z3="1.844532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.90994"
                                 y3="0.06891"
                                 z3="0.765695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.027755"
                                 y3="-0.626706"
                                 z3="-1.254441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 6 Cl 4 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">301.9397999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H6Cl4O/c13-6-1-2-9(14)7(3-6)8-4-11(16)12(17)5-10(8)15/h1-5,17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,11,9,13,15,7,6,10,8,12,14,4,2,1,3,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s1s6;s6;s2s7;s7;s3s9;s8;s5s12s13;s4s11;s10;s15s16;s9;s11;s13;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4110301 0.1854205 0.1582967</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= 8515 NPrTT= 41412 LenC2= 7133 LenP2D= 22335.</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= 214 RedAO= T EigKep= 4.36D-04 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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= 203 203 203 203 203 MxSgAt= 23 MxSgA2= 23.</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">-2375.04950242800</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.08745802120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037955593195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.25871109234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.171253071139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.25438651679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004324575552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.28869640640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034309889618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.28967196894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000975562540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.28992725527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000255286330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.28993726576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010010489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.28993977295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002507186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.29015869396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000218921012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.29015877708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.29015872541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000051666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.29015900446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000279046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.29015901782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.29015901814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.29015901819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.29015901825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</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">-2375.29015902</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.367506538311e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.751097542912e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.441991960135e+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=269754491.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158896 IEndB=      158896 NGot=   402653184 MDV=   137867774</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   137867774 LenY=   137821537</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=  23005 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 402652736 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=269602816.</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= 23005 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 1.47D-14 1.39D-09 XBig12= 4.70D+02 7.25D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 1.47D-14 1.39D-09 XBig12= 8.25D+01 1.34D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 1.47D-14 1.39D-09 XBig12= 7.10D-01 1.37D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 1.47D-14 1.39D-09 XBig12= 1.44D-03 3.22D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 4 Test12= 1.47D-14 1.39D-09 XBig12= 5.43D-07 6.87D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.47D-14 1.39D-09 XBig12= 1.13D-10 8.75D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.47D-14 1.39D-09 XBig12= 1.89D-14 2.92D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 361 with 72 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 172.57 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">235.895 1.631 167.347 -3.348 0.459 114.472</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">419.390 -1.056 330.167 -8.164 0.481 206.789</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">PT1355.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun May  7 13:11:21 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-100.71816 -100.71536 -100.71498 -100.71382 -18.82271 -10.00700 -9.99056 -9.98606 -9.98474 -9.98274 -9.95741 -9.95259 -9.94478 -9.94295 -9.94194 -9.94159 -9.94129 -9.19714 -9.19435 -9.19396 -9.19263 -7.02307 -7.02022 -7.01984 -7.01886 -7.00913 -7.00868 -7.00634 -7.00599 -7.00597 -7.00549 -7.00459 -7.00389 -1.00455 -0.84631 -0.83145 -0.80718 -0.80246 -0.76649 -0.75874 -0.73700 -0.69816 -0.67746 -0.66768 -0.61361 -0.58445 -0.57176 -0.54255 -0.52228 -0.48618 -0.47155 -0.45820 -0.45357 -0.42652 -0.42117 -0.40619 -0.40292 -0.39831 -0.39089 -0.37849 -0.36332 -0.35255 -0.34925 -0.33891 -0.33338 -0.32811 -0.31850 -0.28376 -0.28280 -0.28154 -0.27881 -0.27745 -0.27528 -0.25888 -0.24216 -0.22848 -0.21837</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.07705 -0.07289 -0.06234 -0.05377 -0.03774 -0.02502 -0.02321 -0.02208 0.01163 0.06482 0.07152 0.10896 0.11219 0.11462 0.13271 0.13655 0.14583 0.16338 0.17450 0.17663 0.19358 0.20272 0.21549 0.23701 0.24949 0.25630 0.26973 0.27650 0.28907 0.30453 0.31129 0.31632 0.32353 0.32940 0.33230 0.34653 0.35236 0.35353 0.35560 0.36219 0.37080 0.37520 0.38136 0.38291 0.38540 0.39152 0.40710 0.41136 0.42596 0.43025 0.44249 0.46614 0.47004 0.48289 0.50252 0.51348 0.52202 0.53019 0.54494 0.55687 0.57016 0.57453 0.59811 0.62586 0.63270 0.63639 0.65277 0.67407 0.67674 0.68147 0.69570 0.70612 0.72206 0.72582 0.73750 0.74374 0.75497 0.76471 0.81439 0.81859 0.84822 0.86052 0.86176 0.88257 0.91472 0.92682 0.93055 0.95838 0.98065 0.99315 1.01480 1.04330 1.05835 1.10628 1.12641 1.13794 1.15212 1.17551 1.21264 1.24218 1.31555 1.37498 1.41052 1.69851 5.85629 5.86416 5.86928 5.88877 5.89000 5.89607 5.89701 5.90156 5.90296 5.90590 5.90894 5.95416 8.77936 8.79097 8.83627 8.88331 22.19972 22.38086 22.48213 22.52184 22.55410 22.58251 22.63436 22.64669 22.65583 22.66246 22.75541 22.76103 41.49054 217.68298 217.69259 217.74134 217.79517</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">Cl Cl Cl Cl O C C C C C C C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">-0.026009 -0.026982 -0.004577 -0.046860 -0.401579 0.438948 0.427228 -0.300689 -0.342712 -0.326578 -0.332235 -0.308993 -0.353775 0.412771 -0.103024 -0.190957 -0.220010 0.276626 0.277379 0.255903 0.263133 0.264345 0.368645</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">Cl Cl Cl Cl O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.026009 -0.026982 -0.004577 -0.046860 -0.032934 0.438948 0.427228 -0.300689 -0.066086 -0.326578 -0.054855 -0.308993 -0.097871 0.412771 -0.103024 0.072176 0.044335</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">-9.82923225e-02 -6.04829302e-01 -3.35918510e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.35894662e+02 1.63129435e+00 1.67346770e+02 -3.34839627e+00 4.58558112e-01 1.14471908e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.5766 -4.9307 -0.0015 -0.0014 -0.0001 3.8446 20.9875 48.4722 62.2644</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">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|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="63">20.9579 48.4625 62.2619 82.5390 93.7713 140.5539 174.6707 193.5925 205.7946 222.5306 255.1945 291.5025 305.7009 312.9631 320.5452 335.7841 357.6348 423.1410 432.7191 456.7888 480.8719 527.3320 531.4046 579.9510 606.1405 650.5593 672.3481 693.7356 707.9268 728.0546 779.7961 813.0724 825.6030 879.6638 892.8494 902.3391 947.4415 1006.6022 1045.0509 1078.7365 1085.0238 1124.4140 1134.3957 1220.2176 1246.3073 1258.3289 1290.5438 1342.0014 1354.9490 1373.4739 1390.8595 1447.6090 1492.6094 1557.3744 1563.0874 1596.9571 1615.4861 3147.1956 3164.1132 3165.0213 3167.1108 3182.9524 3582.9189</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">18.9180 8.3542 7.9790 16.2429 12.7844 26.9744 8.5090 7.4228 13.3622 6.3046 7.7298 9.1618 9.5670 14.5284 10.6318 3.0182 1.5015 4.2813 3.6576 4.2885 4.9140 8.9016 7.2003 6.1542 6.0118 8.1342 7.0973 6.7499 3.3328 4.3767 7.1614 1.3523 1.6142 1.4228 1.5511 6.8396 1.3467 8.2532 4.7479 3.0933 1.7718 1.5409 1.3873 1.6796 1.3985 1.3644 3.3504 5.0637 6.2643 5.5482 5.5626 2.7477 4.2981 6.7581 6.7963 8.3072 8.3339 1.0924 1.0890 1.0927 1.0929 1.0980 1.0663</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0049 0.0116 0.0182 0.0652 0.0662 0.3140 0.1530 0.1639 0.3334 0.1839 0.2966 0.4587 0.5268 0.8384 0.6436 0.2005 0.1131 0.4516 0.4035 0.5272 0.6695 1.4584 1.1980 1.2196 1.3014 2.0283 1.8903 1.9140 0.9841 1.3669 2.5657 0.5267 0.6483 0.6487 0.7285 3.2811 0.7122 4.9270 3.0551 2.1208 1.2290 1.1479 1.0518 1.4734 1.2798 1.2729 3.2877 5.3731 6.7760 6.1665 6.3400 3.3925 5.6418 9.6574 9.7834 12.4822 12.8146 6.3751 6.4239 6.4493 6.4591 6.5538 8.0647</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="63">0.1211 0.9603 0.4539 0.3918 0.4654 0.2044 0.2058 0.6766 1.0141 2.4092 7.3975 0.3950 1.3521 0.2367 0.9227 35.5885 102.6856 9.8156 8.1924 4.5719 23.6639 37.2241 11.3264 9.1621 19.0166 6.5264 3.8695 5.8615 4.5279 6.8659 17.3014 41.6839 25.7101 18.9910 11.0260 35.8060 0.0352 62.2858 82.9460 24.2620 24.9136 232.0290 46.0206 10.2600 27.1185 41.6693 9.3153 69.9809 12.5509 10.2193 21.9476 124.4254 83.2291 9.2056 0.3020 1.4545 57.3059 3.1121 0.3491 0.1573 0.2037 1.3805 67.8720</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="23">17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
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               <property>
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                        <array dataType="xsd:double" id="a1.24" size="3">-0.000010307 -0.000005220 -0.000010164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000006954 -0.000002692 -0.000013013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001042 0.000001879 0.000033659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000040916 0.000005905 0.000027253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000041494 -0.000015367 0.000015767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000034903 -0.000043871 -0.000040484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000008176 -0.000000621 0.000009033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002433 0.000007045 -0.000011205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000005655 0.000012514 0.000005261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000001511 0.000017233 0.000022649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000009587 0.000008905 -0.000021264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000006755 0.000007044 0.000010274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000023499 0.000000911 -0.000005321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000020068 -0.000014503 -0.000012749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000011048 -0.000000156 -0.000014941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000007892 0.000023415 0.000013473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000005354 -0.000000912 0.000013303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000012277 -0.000006479 -0.000015889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000006356 0.000005419 -0.000004968</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000003368 -0.000001136 0.000006784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000010476 -0.000003439 0.000004503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000006907 -0.000004516 -0.000008846</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.800009"
                        y3="2.271208"
                        z3="1.818269"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="3.582973"
                        y3="-2.310742"
                        z3="1.163595"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-4.166793"
                        y3="-2.306025"
                        z3="-1.173805"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.676395"
                        y3="-0.092408"
                        z3="-0.511829"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.442084"
                        y3="0.054921"
                        z3="-0.070625"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.04099"
                        y3="0.045721"
                        z3="0.117505"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.12514"
                        y3="1.020642"
                        z3="-0.846978"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.229589"
                        y3="-0.965316"
                        z3="0.52684"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.728485"
                        y3="0.987237"
                        z3="0.924332"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.812658"
                        y3="-0.966933"
                        z3="-0.512567"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.624229"
                        y3="-0.99869"
                        z3="0.37127"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.521431"
                        y3="1.004397"
                        z3="-1.013364"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.290349"
                        y3="-0.011454"
                        z3="-0.3960"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.208088"
                        y3="-0.999925"
                        z3="-0.342441"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.127003"
                        y3="0.953513"
                        z3="1.089204"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.884307"
                        y3="-0.050344"
                        z3="0.446574"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.738676"
                        y3="-1.73035"
                        z3="1.135556"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.31214"
                        y3="-1.707264"
                        z3="-1.143276"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.006913"
                        y3="1.772537"
                        z3="-1.625125"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.622571"
                        y3="1.698048"
                        z3="1.718158"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.970532"
                        y3="-0.08857"
                        z3="0.564863"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.036863"
                        y3="0.651367"
                        z3="-1.055988"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">301.9397999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H6Cl4O/c13-6-1-2-9(14)7(3-6)8-4-11(16)12(17)5-10(8)15/h1-5,17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,11,9,13,15,7,6,10,8,12,14,4,2,1,3,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s1s6;s6;s2s7;s7;s3s9;s8;s5s12s13;s4s11;s10;s15s16;s9;s11;s13;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
