<?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-KIMIK2132</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000040467</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">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="0.2798"
                        y3="-2.4056"
                        z3="-0.0842"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.3564"
                        y3="0.4320"
                        z3="-2.5125"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="3.4197"
                        y3="-2.0220"
                        z3="-0.1421"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="4.6187"
                        y3="0.9249"
                        z3="0.1009"/>
                  <atom elementType="C" id="a5" x3="0.1439" y3="0.2907" z3="0.1789"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.3015"
                        y3="0.1711"
                        z3="0.2118"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.9817"
                        y3="-0.8175"
                        z3="0.0472"/>
                  <atom elementType="C" id="a8" x3="0.6923" y3="1.5694" z3="0.2843"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.0701"
                        y3="0.2217"
                        z3="-0.9512"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.9206"
                        y3="-0.0001"
                        z3="1.4500"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.3660"
                        y3="-0.6470"
                        z3="0.0208"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.0763"
                        y3="1.7400"
                        z3="0.2581"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.9131"
                        y3="0.6319"
                        z3="0.1262"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.4578"
                        y3="0.1011"
                        z3="-0.8758"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.3083"
                        y3="-0.1207"
                        z3="1.5252"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.0769"
                        y3="-0.0700"
                        z3="0.3624"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.0572"
                        y3="2.4464"
                        z3="0.3873"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.3388"
                        y3="-0.0428"
                        z3="2.3679"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.4849"
                        y3="2.7440"
                        z3="0.3413"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.0719"
                        y3="0.1383"
                        z3="-1.7721"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.7904"
                        y3="-0.2542"
                        z3="2.4891"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.1573"
                        y3="-0.1640"
                        z3="0.4212"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
               </bondArray>
               <formula concise="C 12 H 6 Cl 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">285.94039999999984</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/C12H6Cl4/c13-9-4-2-1-3-7(9)8-5-6-10(14)12(16)11(8)15/h1-6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,14,8,12,6,5,9,13,7,11,2,4,1,3/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:22ClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s5;s2s6;s6;s3s7;s8;s4s11s12;s9;s10;s14s15;s8;s10;s12;s14;s15;s16;/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-27676.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=000040467.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000040467</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">35 35 35 35 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="22">34.9688527 34.9688527 34.9688527 34.9688527 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="22">3 3 3 3 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="22">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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 3 4 5 5 5 6 6 7 8 8 9 10 10 11 12 12 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">7 9 11 13 6 7 8 9 10 11 12 17 14 15 18 13 13 19 16 20 16 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.7413 1.7295 1.74 1.7308 1.4507 1.3955 1.3953 1.3949 1.3949 1.395 1.3947 1.0877 1.395 1.395 1.0876 1.395 1.3948 1.0871 1.3949 1.0871 1.3948 1.086 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">6 6 7 5 5 9 1 1 5 5 5 12 2 2 6 6 6 15 3 3 7 8 8 13 4 4 11 9 9 16 10 10 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">5 5 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">7 8 8 9 10 10 5 11 11 12 17 17 6 14 14 15 18 18 7 13 13 13 19 19 11 12 12 16 20 20 16 21 21 15 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">122.333 117.7378 119.9292 121.8079 118.1939 119.9982 119.3011 120.6669 120.032 120.0451 121.1022 118.8527 121.9833 118.0221 119.9945 119.9991 121.1018 118.8991 120.4062 119.6073 119.9865 119.995 118.9785 121.0264 122.7231 117.2648 120.0121 120.0071 120.9584 119.0345 120.0067 120.0065 119.9868 119.9943 120.0127 119.9929</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 9 9 1 1 5 5 5 5 17 17 2 2 6 6 6 6 18 18 3 3 7 7 8 8 19 19 9 9 20 20 10 10 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">9 10 9 10 1 11 1 11 12 17 12 17 2 14 2 14 15 18 15 18 3 13 3 13 13 19 13 19 16 20 16 20 16 21 16 21 4 12 4 12 4 11 4 11 15 22 15 22 14 22 14 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">-89.9218 90.0063 90.0743 -89.9976 0.0387 179.9885 -179.9573 -0.0075 -179.9973 -0.0186 -0.0011 179.9776 -0.069 179.9277 -179.9958 0.0009 -179.9294 0.0255 0.0 179.955 -0.0867 179.9539 179.9641 0.0047 0.0124 179.9861 -179.9667 0.0069 -179.9994 -0.0019 0.0038 -179.9987 -0.0056 179.9871 -179.9616 0.0311 0.0677 -179.9531 -179.9725 0.0067 179.9651 -0.0152 -0.008 -179.9883 -0.0094 -179.9941 179.9931 0.0083 0.0103 179.9951 -179.9824 0.0024</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">121</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 7750 NPrTT= 37478 LenC2= 6633 LenP2D= 20994.</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= 204 RedAO= T EigKep= 4.21D-04 NBF= 204</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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 14 out of a maximum of 121</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="60">0.00099 0.01903 0.01918 0.02117 0.02126 0.02151 0.02155 0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02158 0.02160 0.02170 0.02176 0.02989 0.12655 0.15840 0.15998 0.15999 0.16003 0.16012 0.16707 0.19739 0.22040 0.22571 0.22875 0.24456 0.24834 0.24922 0.24991 0.25059 0.25585 0.26749 0.28102 0.30217 0.31511 0.32405 0.35081 0.35100 0.35145 0.35217 0.35273 0.35364 0.38559 0.42131 0.42442 0.42640 0.42979 0.45953 0.46329 0.46434 0.46493 0.46512 0.47259 0.48821 0.50004</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.05394210D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00174271 0.00000158 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000151 0.00000102 0.00000102</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="111">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="111">3.41801 3.44869 3.40243 3.42114 2.82888 2.68060 2.67802 2.67652 2.68426 2.67602 2.66180 2.06766 2.66068 2.66754 2.07013 2.67220 2.65989 2.06552 2.67070 2.06659 2.67011 2.06879 2.06930 2.13942 2.08454 2.05881 2.14960 2.08643 2.04676 2.07930 2.08403 2.11964 2.12035 2.07275 2.08996 2.09001 2.05675 2.13626 2.11779 2.06727 2.09799 2.10583 2.10140 2.07594 2.08459 2.11103 2.08755 2.10904 2.06723 2.10690 2.07891 2.09285 2.11141 2.09262 2.09194 2.09861 2.09390 2.08600 2.10328 -1.32799 1.84508 1.84525 -1.26487 -0.00797 -3.12750 3.10242 -0.01711 3.12663 -0.03187 0.01523 3.13991 -0.00592 -3.12739 3.10487 -0.01660 3.12708 -0.03182 0.01512 3.13941 0.02242 -3.11207 -3.14130 0.00740 -0.00365 3.13127 -3.12817 0.00675 -3.11549 0.02026 0.00634 -3.14109 -0.00363 3.13246 -3.12761 0.00848 0.00944 -3.12977 -3.13925 0.00473 3.13733 -0.00659 0.00232 3.14158 0.00589 -3.13951 -3.12980 0.00799 -0.00719 3.13825 3.13993 0.00218</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="111">-0.00026 -0.00046 -0.00015 -0.00034 -0.00011 -0.00017 0.00009 -0.00017 0.00004 0.00021 -0.00002 0.00000 0.00006 -0.00007 0.00002 -0.00012 0.00010 0.00003 -0.00009 0.00005 0.00017 0.00002 0.00000 -0.00012 0.00011 0.00001 -0.00018 0.00008 0.00010 -0.00021 0.00023 -0.00002 -0.00002 0.00006 -0.00004 -0.00007 0.00014 -0.00006 -0.00004 0.00007 -0.00003 0.00015 -0.00020 0.00005 0.00006 -0.00008 0.00003 -0.00001 0.00009 -0.00008 0.00005 0.00001 -0.00006 -0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00002 0.00008 0.00003 0.00003 -0.00003 0.00007 -0.00003 0.00012 0.00003 0.00001 0.00003 -0.00004 -0.00002 0.00007 -0.00001 0.00012 0.00004 0.00000 0.00003 -0.00004 -0.00002 -0.00006 -0.00009 0.00002 0.00000 0.00003 0.00003 0.00000 0.00000 -0.00009 -0.00006 -0.00001 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00003 -0.00004 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00005 -0.00002 0.00001 -0.00002 0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="111">0.00001 0.00042 -0.00040 0.00003 -0.00020 -0.00018 -0.00006 -0.00027 -0.00002 -0.00006 0.00001 -0.00003 -0.00008 -0.00004 -0.00003 -0.00011 -0.00002 -0.00002 0.00000 -0.00004 -0.00001 -0.00001 -0.00002 -0.00034 0.00026 0.00009 -0.00025 0.00030 -0.00004 -0.00026 0.00016 0.00012 -0.00013 0.00014 0.00000 -0.00029 0.00002 0.00029 -0.00013 0.00018 -0.00005 0.00011 0.00009 -0.00020 -0.00003 -0.00004 0.00007 0.00001 -0.00017 0.00016 -0.00023 0.00020 0.00003 0.00011 -0.00003 -0.00008 0.00001 0.00005 -0.00006 -0.00549 -0.00621 -0.00610 -0.00682 0.00102 0.00006 0.00162 0.00066 -0.00004 0.00042 -0.00062 -0.00016 0.00085 -0.00012 0.00155 0.00058 0.00012 0.00053 -0.00055 -0.00014 -0.00097 -0.00121 0.00000 -0.00024 0.00016 0.00032 -0.00031 -0.00015 -0.00117 -0.00087 -0.00021 0.00009 0.00016 0.00022 -0.00026 -0.00020 -0.00040 -0.00048 -0.00016 -0.00024 0.00020 0.00028 0.00004 0.00012 -0.00021 0.00001 -0.00051 -0.00030 0.00023 0.00002 0.00017 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="111">-0.00096 -0.00184 -0.00034 -0.00121 -0.00013 -0.00002 0.00017 0.00002 0.00001 0.00039 -0.00009 0.00002 0.00013 -0.00013 0.00005 -0.00018 0.00017 0.00008 -0.00022 0.00017 0.00033 0.00005 0.00001 0.00012 -0.00004 -0.00004 -0.00023 -0.00015 0.00041 -0.00017 0.00041 -0.00021 0.00002 0.00029 -0.00030 0.00027 0.00031 -0.00057 -0.00003 0.00027 -0.00023 0.00038 -0.00079 0.00040 0.00027 -0.00045 0.00018 -0.00003 0.00046 -0.00043 0.00040 0.00001 -0.00040 -0.00014 -0.00006 0.00020 -0.00004 -0.00007 0.00012 0.00481 0.00373 0.00336 0.00228 0.00071 -0.00083 0.00214 0.00060 0.00053 0.00085 -0.00086 -0.00054 0.00086 -0.00008 0.00190 0.00097 0.00015 0.00052 -0.00086 -0.00049 -0.00107 -0.00159 0.00047 -0.00005 0.00056 0.00067 0.00023 0.00034 -0.00136 -0.00079 -0.00044 0.00012 0.00024 0.00051 -0.00014 0.00013 -0.00055 -0.00079 -0.00003 -0.00027 -0.00021 0.00002 -0.00032 -0.00009 -0.00023 0.00042 -0.00080 -0.00015 0.00032 -0.00034 0.00005 -0.00060</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="111">-0.00095 -0.00142 -0.00073 -0.00118 -0.00032 -0.00019 0.00011 -0.00025 0.00000 0.00033 -0.00007 -0.00001 0.00005 -0.00017 0.00002 -0.00029 0.00015 0.00006 -0.00022 0.00013 0.00032 0.00004 -0.00001 -0.00022 0.00022 0.00005 -0.00048 0.00015 0.00037 -0.00044 0.00057 -0.00009 -0.00012 0.00042 -0.00029 -0.00002 0.00033 -0.00028 -0.00016 0.00045 -0.00028 0.00049 -0.00069 0.00021 0.00025 -0.00050 0.00025 -0.00002 0.00029 -0.00027 0.00017 0.00021 -0.00037 -0.00003 -0.00009 0.00012 -0.00003 -0.00002 0.00006 -0.00068 -0.00248 -0.00274 -0.00454 0.00173 -0.00077 0.00377 0.00126 0.00049 0.00127 -0.00148 -0.00070 0.00171 -0.00021 0.00346 0.00155 0.00027 0.00105 -0.00141 -0.00063 -0.00204 -0.00280 0.00046 -0.00030 0.00072 0.00099 -0.00008 0.00020 -0.00253 -0.00166 -0.00065 0.00021 0.00040 0.00073 -0.00040 -0.00007 -0.00095 -0.00127 -0.00019 -0.00051 -0.00001 0.00031 -0.00028 0.00004 -0.00043 0.00043 -0.00131 -0.00045 0.00055 -0.00032 0.00022 -0.00065</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="111">3.41706 3.44727 3.40170 3.41997 2.82856 2.68041 2.67813 2.67627 2.68426 2.67635 2.66172 2.06765 2.66073 2.66736 2.07016 2.67191 2.66004 2.06558 2.67047 2.06671 2.67042 2.06883 2.06928 2.13921 2.08476 2.05886 2.14912 2.08658 2.04713 2.07886 2.08461 2.11955 2.12024 2.07317 2.08966 2.08999 2.05708 2.13598 2.11763 2.06773 2.09771 2.10632 2.10070 2.07615 2.08483 2.11053 2.08781 2.10902 2.06753 2.10663 2.07907 2.09305 2.11105 2.09259 2.09185 2.09874 2.09387 2.08598 2.10333 -1.32867 1.84260 1.84251 -1.26941 -0.00623 -3.12827 3.10619 -0.01585 3.12711 -0.03061 0.01375 3.13922 -0.00421 -3.12759 3.10833 -0.01505 3.12735 -0.03078 0.01371 3.13878 0.02038 -3.11486 -3.14083 0.00711 -0.00294 3.13227 -3.12825 0.00695 -3.11802 0.01860 0.00569 -3.14088 -0.00323 3.13319 -3.12802 0.00841 0.00849 -3.13104 -3.13943 0.00422 3.13732 -0.00628 0.00204 -3.14157 0.00545 -3.13908 -3.13111 0.00754 -0.00663 3.13793 3.14015 0.00153</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">0.000461 0.000096 0.005970 0.001743</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.511109e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 3 4 5 5 5 6 6 7 8 8 9 10 10 11 12 12 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">7 9 11 13 6 7 8 9 10 11 12 17 14 15 18 13 13 19 16 20 16 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.8087 1.825 1.8005 1.8104 1.497 1.4185 1.4171 1.4164 1.4205 1.4161 1.4086 1.0942 1.408 1.4116 1.0955 1.4141 1.4076 1.093 1.4133 1.0936 1.413 1.0948 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =   -0.0003|-DE/DX =   -0.0005|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">6 6 7 5 5 9 1 1 5 5 5 12 2 2 6 6 6 15 3 3 7 8 8 13 4 4 11 9 9 16 10 10 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">5 5 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">7 8 8 9 10 10 5 11 11 12 17 17 6 14 14 15 18 18 7 13 13 13 19 19 11 12 12 16 20 20 16 21 21 15 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">122.58 119.4352 117.961 123.1628 119.5434 117.2706 119.1351 119.4063 121.4466 121.4874 118.76 119.7456 119.7487 117.8429 122.3988 121.3403 118.4461 120.2061 120.6549 120.4011 118.9428 119.438 120.9529 119.608 120.8394 118.4438 120.7167 119.1127 119.9113 120.9751 119.8984 119.8592 120.2416 119.9719 119.5189 120.5088</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 9 9 1 1 5 5 5 5 17 17 2 2 6 6 6 6 18 18 3 3 7 7 8 8 19 19 9 9 20 20 10 10 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="51">9 10 9 10 1 11 1 11 12 17 12 17 2 14 2 14 15 18 15 18 3 13 3 13 13 19 13 19 16 20 16 20 16 21 16 21 4 12 4 12 4 11 4 11 15 22 15 22 14 22 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="51">-76.0881 105.7151 105.7253 -72.4715 -0.4564 -179.1924 177.7557 -0.9803 179.1425 -1.8262 0.8724 179.9037 -0.3392 -179.1861 177.896 -0.951 179.1683 -1.8234 0.8665 179.8748 1.2843 -178.3084 -179.9831 0.4242 -0.2093 179.4087 -179.2312 0.3868 -178.5045 1.1607 0.3634 -179.9714 -0.208 179.4767 -179.199 0.4857 0.5406 -179.3227 -179.8656 0.2711 179.7559 -0.3775 0.1327 -180.0008 0.3373 -179.8808 -179.3242 0.4577 -0.4119 179.8084 179.9046</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.2798"
                                 y3="-2.4056"
                                 z3="-0.0842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.3564"
                                 y3="0.4320"
                                 z3="-2.5125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="3.4197"
                                 y3="-2.0220"
                                 z3="-0.1421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="4.6187"
                                 y3="0.9249"
                                 z3="0.1009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="0.1439" y3="0.2907" z3="0.1789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.3015"
                                 y3="0.1711"
                                 z3="0.2118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.9817"
                                 y3="-0.8175"
                                 z3="0.0472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="0.6923" y3="1.5694" z3="0.2843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.0701"
                                 y3="0.2217"
                                 z3="-0.9512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.9206"
                                 y3="-0.0001"
                                 z3="1.4500">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.3660"
                                 y3="-0.6470"
                                 z3="0.0208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.0763"
                                 y3="1.7400"
                                 z3="0.2581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.9131"
                                 y3="0.6319"
                                 z3="0.1262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.4578"
                                 y3="0.1011"
                                 z3="-0.8758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.3083"
                                 y3="-0.1207"
                                 z3="1.5252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.0769"
                                 y3="-0.0700"
                                 z3="0.3624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.0572"
                                 y3="2.4464"
                                 z3="0.3873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.3388"
                                 y3="-0.0428"
                                 z3="2.3679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.4849"
                                 y3="2.7440"
                                 z3="0.3413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.0719"
                                 y3="0.1383"
                                 z3="-1.7721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.7904"
                                 y3="-0.2542"
                                 z3="2.4891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.1573"
                                 y3="-0.1640"
                                 z3="0.4212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 6 Cl 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">285.94039999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H6Cl4/c13-9-4-2-1-3-7(9)8-5-6-10(14)12(16)11(8)15/h1-6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,14,8,12,6,5,9,13,7,11,2,4,1,3/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:22ClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s5;s2s6;s6;s3s7;s8;s4s11s12;s9;s10;s14s15;s8;s10;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6616431 0.2155718 0.2008723</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-9.98496 -9.98364 -9.97014 -9.94102 -9.93462 -9.93154 -9.92938 -9.92235 -9.92126 -9.92042 -9.91701 -9.20297 -9.20293 -9.20280 -9.19603 -7.02874 -7.02873 -7.02871 -7.02140 -7.01493 -7.01484 -7.01472 -7.01399 -7.01385 -7.01367 -7.00803 -7.00724 -0.87570 -0.84499 -0.82914 -0.80448 -0.78523 -0.77765 -0.72644 -0.68679 -0.68411 -0.66543 -0.58989 -0.57408 -0.56709 -0.54455 -0.49590 -0.47735 -0.46633 -0.44442 -0.43660 -0.42291 -0.41402 -0.40594 -0.40044 -0.39812 -0.37427 -0.36789 -0.35529 -0.34084 -0.33308 -0.32845 -0.31270 -0.30712 -0.29903 -0.29357 -0.28838 -0.27815 -0.26892 -0.24488 -0.23398 -0.23082 -0.22822</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="131">-0.06558 -0.06199 -0.05331 -0.04893 -0.04367 0.01243 0.02788 0.04241 0.07543 0.08716 0.10435 0.10884 0.12219 0.13170 0.14097 0.14775 0.17143 0.17726 0.19159 0.20006 0.21686 0.22301 0.23977 0.25382 0.25658 0.27180 0.27617 0.29303 0.29950 0.31418 0.32322 0.32786 0.33870 0.34504 0.34962 0.35577 0.35933 0.36545 0.37059 0.37553 0.38079 0.38543 0.39672 0.40070 0.41434 0.42234 0.42708 0.43643 0.44459 0.45988 0.47858 0.48962 0.49437 0.51106 0.51414 0.51686 0.56180 0.56346 0.59302 0.60221 0.60877 0.61574 0.62408 0.64940 0.65914 0.66900 0.69310 0.69734 0.70697 0.71817 0.72589 0.73435 0.74035 0.76404 0.77350 0.80572 0.80982 0.87518 0.88411 0.89801 0.91277 0.92853 0.94459 0.95423 0.98041 0.99915 1.03529 1.05763 1.08198 1.13413 1.14634 1.16391 1.17660 1.21659 1.23414 1.25619 1.28661 1.42639 1.47790 5.83602 5.83900 5.86928 5.87026 5.88171 5.89118 5.89543 5.89884 5.90154 5.91096 5.92971 5.98175 8.72973 8.87940 8.90257 8.97252 22.21920 22.41263 22.52374 22.54214 22.56256 22.58597 22.64295 22.66048 22.67316 22.69569 22.79062 22.79357 217.63060 217.80246 217.82581 217.89882</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="204">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="204">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                     <matrix cols="204"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="204">0.74383 1.22402 0.97484 1.00917 1.09388 0.92084 1.80041 1.78577 1.80203 0.22696 0.22819 0.22728 0.90016 0.71296 0.91504 0.85447 0.58725 0.94021 0.74382 1.22404 0.97455 1.00951 1.08890 0.92594 1.80058 1.80189 1.78628 0.22699 0.22739 0.22810 0.90135 0.91234 0.72014 0.87725 0.94474 0.59708 0.74383 1.22402 0.97478 1.00941 1.09409 0.91608 1.79595 1.79021 1.80205 0.22738 0.22787 0.22748 0.84284 0.76943 0.91352 0.77048 0.66783 0.94773 0.74382 1.22403 0.97459 1.00964 1.09212 0.91776 1.78301 1.80316 1.80234 0.22838 0.22679 0.22749 0.67838 0.93469 0.91686 0.52316 0.91693 0.95515 1.17425 0.81376 0.75383 0.36184 0.92541 0.91800 0.80260 -0.16573 -0.25087 0.21626 1.17425 0.81377 0.75232 0.36935 0.91644 0.81067 0.92145 -0.14452 0.21642 -0.23825 1.17432 0.81376 0.73567 0.71434 0.91851 0.82847 0.85838 0.00952 0.03520 0.24717 1.17436 0.81397 0.75495 0.52505 0.93013 0.93296 0.76867 0.10253 0.13271 0.22978 1.17435 0.81378 0.74327 0.69943 0.93661 0.84257 0.82404 0.08861 0.25445 -0.01088 1.17436 0.81396 0.75516 0.52470 0.93325 0.76583 0.93109 0.07017 0.22810 0.15604 1.17430 0.81385 0.73638 0.64861 0.89119 0.85102 0.86976 -0.06580 -0.09508 0.23517 1.17434 0.81404 0.75334 0.50421 0.92415 0.93407 0.77657 -0.00390 0.11914 0.22110 1.17432 0.81389 0.74238 0.65840 0.80828 0.94505 0.85496 -0.04327 -0.02013 0.24118 1.17435 0.81403 0.75375 0.50135 0.91056 0.77400 0.94815 0.00106 0.22077 0.11585 1.17437 0.81413 0.75591 0.50860 0.92458 0.76147 0.94162 0.00132 0.23688 0.11357 1.17438 0.81413 0.75684 0.52136 0.94948 0.75889 0.91553 0.14187 0.23341 -0.03821 0.51590 0.21817 0.51748 0.22420 0.51419 0.22073 0.51547 0.22688 0.51954 0.24057 0.51903 0.24027</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.7374 1.8528 1.6410</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6904</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-113.3693 -117.6565 -117.1419</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.2927 -1.6650 0.5023</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.6866 -1.6006 -1.0860 3.2927 -1.6650 0.5023</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-216.9664 72.0614 59.9982 -30.9850 18.8628 17.9964 -56.7762 15.6228 17.2418 2.4575</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4921.4924 -1150.9569 -826.9248 93.1878 -69.0917 90.3902 21.2397 -91.8517 2.5522 -1079.8946 -969.3283 -359.0019 -2.3491 -15.2212 25.6286</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="0.317079"
                                 y3="-2.418005"
                                 z3="-0.404584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.350523"
                                 y3="0.084106"
                                 z3="-2.595014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="3.513432"
                                 y3="-2.015269"
                                 z3="-0.479163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="4.769197"
                                 y3="0.923778"
                                 z3="0.128334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.159751"
                                 y3="0.30734"
                                 z3="0.169683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.329341"
                                 y3="0.160663"
                                 z3="0.214862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.026489"
                                 y3="-0.781199"
                                 z3="-0.106047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.744125"
                                 y3="1.568126"
                                 z3="0.447592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.132175"
                                 y3="0.046192"
                                 z3="-0.946352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.996411"
                                 y3="0.170882"
                                 z3="1.468893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.433092"
                                 y3="-0.618821"
                                 z3="-0.126229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.140765"
                                 y3="1.750557"
                                 z3="0.434778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.978568"
                                 y3="0.657487"
                                 z3="0.144111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.533667"
                                 y3="-0.074337"
                                 z3="-0.885676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.400453"
                                 y3="0.052858"
                                 z3="1.554624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.16981"
                                 y3="-0.07429"
                                 z3="0.37633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.087669"
                                 y3="2.417199"
                                 z3="0.660497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.393885"
                                 y3="0.256548"
                                 z3="2.379757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.58181"
                                 y3="2.72915"
                                 z3="0.641037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.114041"
                                 y3="-0.160732"
                                 z3="-1.808519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.888786"
                                 y3="0.054996"
                                 z3="2.534427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.259287"
                                 y3="-0.169629"
                                 z3="0.431357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 6 Cl 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">285.94039999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H6Cl4/c13-9-4-2-1-3-7(9)8-5-6-10(14)12(16)11(8)15/h1-6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,14,8,12,6,5,9,13,7,11,2,4,1,3/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:22ClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s5;s2s6;s6;s3s7;s8;s4s11s12;s9;s10;s14s15;s8;s10;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 3.720140 0.000000 3.222488 5.704582 0.000000 5.592215 6.750752 3.253306 0.000000 2.789631 3.158213 4.130701 4.650667 0.000000 3.121529 2.810998 5.354325 6.146706 1.496980 0.000000 1.808735 3.548787 2.801256 4.119435 1.418513 2.557346 0.000000 4.098513 3.980868 4.622625 4.088804 1.417148 2.516818 2.430138 0.000000 3.516336 1.824966 6.028330 7.039463 2.562549 1.416356 3.371623 3.540122 0.000000 3.945185 4.115828 6.239595 6.938112 2.521032 1.420452 3.539041 3.241278 2.422270 0.000000 2.791425 4.572171 1.800490 2.811014 2.472533 3.857440 1.416089 2.822166 4.685777 4.773735 0.000000 4.626799 4.913836 4.111077 2.772387 2.465272 3.823318 2.818491 1.408563 4.803165 4.547636 2.452374 0.000000 4.104052 5.154862 2.796100 1.810390 2.840597 4.337040 2.437829 2.431893 5.261415 5.171291 1.414069 1.407552 0.000000 4.533483 2.777239 7.320797 8.423894 3.860154 2.474967 4.680010 4.772294 1.407973 2.822638 6.039489 6.105162 6.633644 0.000000 4.874802 4.628464 7.497682 8.338824 3.828560 2.469026 4.801175 4.549624 2.804185 1.411599 6.107918 5.902654 6.561024 2.447241 0.000000 5.122011 4.099067 7.970663 8.997971 4.351257 2.854740 5.266301 5.181637 2.432275 2.444886 6.644351 6.569386 7.189488 1.413272 1.412959 0.000000 4.956432 4.255592 5.716769 4.942692 2.167394 2.701566 3.420339 1.094160 3.623720 3.169043 3.916295 2.170383 3.423527 4.659665 4.307733 4.941092 0.000000 4.222936 4.977948 6.116889 6.595277 2.701998 2.167979 3.621374 3.166162 3.413550 1.095468 4.657466 4.302180 4.927191 3.918061 2.179140 3.439322 3.133571 0.000000 5.719749 5.738600 4.963092 2.882168 3.457414 4.698495 3.911484 2.182312 5.651524 5.309444 3.437983 1.093027 2.167057 6.898511 6.616997 7.315307 2.513649 4.994303 0.000000 5.167315 2.883670 7.961460 9.156391 4.732618 3.457155 5.450545 5.628567 2.171162 3.916090 6.775316 6.914333 7.401848 1.093590 3.444643 2.187270 5.513269 5.011490 7.693255 0.000000 5.695860 5.723179 8.255940 9.027997 4.695353 3.455764 5.641918 5.301726 3.898920 2.174827 6.891971 6.605977 7.296380 3.440921 1.094754 2.180154 4.990371 2.507803 7.252905 4.354131 0.000000 6.070407 4.949923 9.010884 10.092465 5.446278 3.949739 6.338280 6.249880 3.423958 3.440754 7.725631 7.645122 8.284255 2.172883 2.183230 1.095024 5.944251 4.349623 8.362397 2.515694 2.520244 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6483035 0.2066334 0.1911786</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= 196 196 196 196 196 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 7750 NPrTT= 37478 LenC2= 6594 LenP2D= 20736.</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= 204 RedAO= T EigKep= 4.87D-04 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 197 197 197 197 197 MxSgAt= 22 MxSgA2= 22.</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">-2299.84301716813</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2299.86756841666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024551248530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.06117475459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.193606337931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.05440733593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006767418661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.11434558096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059938245033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.12379845527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009452874312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.12425652725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000458071980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.12434892450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092397251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.12435194363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003019123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.12461328411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000261340487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.12461321265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000071458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.12461328610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.12461391361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000627510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.12461392624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.12461392694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.12461392709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.12461392713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.12461392707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000058</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">-2300.12461393</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">2.293770225069e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.435394276593e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.344617245295e+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=223078263.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146298 IEndB=      146298 NGot=  4160749568 MDV=  3941978766</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3941978766 LenY=  3941936709</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=  20910 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.07698704e+00 7.28965194e-01 6.45607429e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">17 17 17 17 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">-0.011724628 -0.027891359 -0.002519208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019647275 0.004804217 -0.035645042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018779635 -0.024841266 -0.002935207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037255694 0.002739252 -0.000874456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003948060 0.007111065 -0.002484595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000264939 -0.004818104 0.001316958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003887768 0.014528163 0.001422726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007633244 0.008376926 0.001207317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020715611 -0.003398744 0.020437252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007757301 -0.000926583 0.010632976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000866976 0.003912819 0.000514883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003096651 0.011219915 0.001451309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019669772 0.008090225 0.001281162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011200671 0.000168407 -0.007647732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005112118 -0.001085835 0.011916562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009105760 -0.000977305 0.000941423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004811362 0.001158815 -0.000063462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005960383 -0.000076362 0.001752254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005007790 0.002720897 0.000048311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000668664 0.000506587 -0.005775174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002707038 -0.000806424 0.005706939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006152311 -0.000515306 -0.000685195</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.037255694</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010814322</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">-2300.13916287918</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.14167566659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002512787409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.14162080434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000054862247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.14169555371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074749369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.14169618250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000628786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.14188733062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000191148123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.14188764294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000312320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.14188719967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000443273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.14188773566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000535990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.14188773729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.14188773752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.14188773751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.14188773757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</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">-2300.14188774</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.292595654416e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.374777950754e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.315053425441e+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=223078263.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146298 IEndB=      146298 NGot=  4160749568 MDV=  3941978766</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3941978766 LenY=  3941936709</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=  20910 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="204">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="204">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="204">-100.723233 -100.721823 -100.720085 -100.710261 -9.998207 -9.996158 -9.995121 -9.981062 -9.956506 -9.949163 -9.942648 -9.940557 -9.932280 -9.931658 -9.931048 -9.927571 -9.202085 -9.200710 -9.198986 -9.189225 -7.028550 -7.026913 -7.025222 -7.015013 -7.014018 -7.013070 -7.012667 -7.011991 -7.011011 -7.010142 -7.001327 -7.000827 -0.858963 -0.826394 -0.808219 -0.790734 -0.772499 -0.768310 -0.723623 -0.688321 -0.685009 -0.669468 -0.589126 -0.575143 -0.563988 -0.546049 -0.493879 -0.470178 -0.464402 -0.438467 -0.434628 -0.421600 -0.411377 -0.404709 -0.396131 -0.391200 -0.370312 -0.366528 -0.352071 -0.336454 -0.334191 -0.327352 -0.309781 -0.301123 -0.297922 -0.289406 -0.285984 -0.274958 -0.266774 -0.250465 -0.237881 -0.236614 -0.230528 -0.077136 -0.072908 -0.071718 -0.058990 -0.055930 -0.023111 -0.005324 0.008723 0.061984 0.074317 0.097597 0.105336 0.116589 0.124199 0.132221 0.142857 0.157964 0.177669 0.188552 0.198785 0.207078 0.217036 0.241663 0.242215 0.250723 0.259565 0.265347 0.294110 0.300147 0.311535 0.323725 0.326737 0.333567 0.337923 0.338764 0.344795 0.352076 0.355203 0.358415 0.371894 0.375903 0.380361 0.385560 0.393545 0.396056 0.406325 0.418882 0.426697 0.436924 0.444719 0.468153 0.476819 0.488421 0.499779 0.509742 0.517888 0.540267 0.549370 0.579057 0.581586 0.595725 0.601929 0.615224 0.631093 0.648571 0.659726 0.679799 0.692132 0.701881 0.713591 0.720066 0.726129 0.746015 0.763989 0.769838 0.803145 0.804969 0.870768 0.879691 0.888482 0.909135 0.917353 0.931679 0.945421 0.963619 0.983300 1.014182 1.037774 1.074840 1.119670 1.137606 1.157893 1.166540 1.193747 1.210490 1.239995 1.293071 1.400447 1.450933 5.831235 5.838278 5.863303 5.870121 5.880800 5.894286 5.897717 5.901191 5.908084 5.912481 5.936908 5.984721 8.692123 8.812744 8.874871 8.948615 22.208734 22.396801 22.512090 22.532047 22.545261 22.569759 22.628101 22.638949 22.653453 22.663167 22.755510 22.762869 217.582522 217.718119 217.787749 217.866221</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="204">137.016831 137.016867 137.016809 137.016853 15.955326 15.955109 15.955851 15.955486 15.953854 15.953879 15.954492 15.954433 15.954613 15.954749 15.956073 15.955868 21.398360 21.398278 21.398329 21.398221 20.478404 20.478692 20.478652 20.479147 20.497940 20.498653 20.497839 20.498240 20.497723 20.498318 20.497506 20.497696 1.883479 1.899179 2.490176 2.481995 2.560787 2.356662 1.863384 2.157138 1.950815 2.048656 1.710895 1.752389 1.588712 1.692419 1.352214 1.404599 1.494559 1.388311 1.871575 1.745729 1.779769 1.598092 1.563625 1.201475 1.673940 1.471261 1.474709 1.620616 1.565085 1.720273 1.780710 1.789456 2.204257 2.130149 2.367990 2.398885 2.566759 1.375011 1.858788 1.747607 1.696604 1.761342 1.834822 2.299424 1.509695 1.616511 2.682610 2.812553 3.042788 1.906454 1.783982 1.342980 1.227443 1.153662 1.176670 1.258784 1.378958 1.540768 1.078921 1.108782 1.256768 1.291202 1.227220 1.357489 1.437315 1.511228 1.490763 1.394885 1.349998 1.494734 2.096733 1.491060 1.607199 2.084905 1.783185 1.931063 1.882652 1.765482 2.007998 1.708410 1.924215 1.804897 1.651980 1.816177 1.649551 1.867657 1.771385 2.204081 2.268719 2.214169 1.879374 1.707326 1.906320 2.402887 2.588393 2.377496 2.406811 2.869467 2.194925 2.503388 2.593248 2.921981 2.281166 2.943222 2.856920 3.026314 3.033405 3.016616 2.928594 2.890024 3.003731 3.071806 2.660346 2.898558 2.826178 2.855651 2.585733 3.001096 3.211114 2.823709 2.973175 3.024810 2.885920 3.095829 3.023932 3.082217 2.960423 3.046886 3.181388 3.083439 3.084019 3.012497 2.974850 3.222213 3.289681 3.416867 3.284833 3.575365 3.076879 2.966941 16.524508 16.519408 16.519540 16.567736 16.518105 16.522275 16.547862 16.556755 16.569326 16.583177 16.514091 16.503637 34.812498 34.871325 34.903823 34.934275 57.408522 57.404058 57.408417 57.407489 57.406337 57.403979 57.402121 57.394681 57.397311 57.392528 57.379116 57.388857 561.802393 561.941224 562.024064 562.110974</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.292595654416D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2253S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun May  7 04:42:44 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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl Cl Cl Cl 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="22">0.052683 0.009108 0.055039 0.041693 0.450661 0.408106 -0.335332 -0.365097 -0.366231 -0.352666 -0.059394 -0.217058 -0.175076 -0.213866 -0.232460 -0.227688 0.265936 0.258322 0.265085 0.257651 0.239887 0.240695</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="68">-9.99616 -9.99512 -9.98106 -9.95651 -9.94916 -9.94265 -9.94056 -9.93228 -9.93166 -9.93105 -9.92757 -9.20209 -9.20071 -9.19899 -9.18923 -7.02855 -7.02691 -7.02522 -7.01501 -7.01402 -7.01307 -7.01267 -7.01199 -7.01101 -7.01014 -7.00133 -7.00083 -0.85896 -0.82639 -0.80822 -0.79073 -0.77250 -0.76831 -0.72362 -0.68832 -0.68501 -0.66947 -0.58913 -0.57514 -0.56399 -0.54605 -0.49388 -0.47018 -0.46440 -0.43847 -0.43463 -0.42160 -0.41138 -0.40471 -0.39613 -0.39120 -0.37031 -0.36653 -0.35207 -0.33645 -0.33419 -0.32735 -0.30978 -0.30112 -0.29792 -0.28941 -0.28598 -0.27496 -0.26677 -0.25047 -0.23788 -0.23661 -0.23053</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="204">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="204">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="204">0.74385 1.22399 0.97507 1.00940 1.09555 0.92365 1.80033 1.78502 1.80180 0.22716 0.22862 0.22751 0.89662 0.69862 0.90974 0.87246 0.61592 0.94427 0.74384 1.22401 0.97481 1.00990 1.08963 0.93087 1.79970 1.80234 1.78535 0.22738 0.22768 0.22868 0.88610 0.91425 0.70177 0.89079 0.96866 0.63333 0.74385 1.22399 0.97504 1.00952 1.09708 0.91612 1.79563 1.78988 1.80160 0.22761 0.22816 0.22764 0.83608 0.76159 0.90616 0.78697 0.69341 0.94318 0.74384 1.22400 0.97485 1.00994 1.09364 0.92130 1.78153 1.80316 1.80254 0.22891 0.22706 0.22767 0.65403 0.93133 0.91710 0.54939 0.93809 0.96758 1.17433 0.81385 0.75164 0.41514 0.90299 0.89923 0.80174 -0.15934 -0.24243 0.21271 1.17433 0.81386 0.75009 0.42347 0.89430 0.80358 0.90855 -0.13745 0.23064 -0.25034 1.17445 0.81379 0.73582 0.74909 0.90030 0.80013 0.84174 -0.01207 0.03224 0.24222 1.17439 0.81401 0.75475 0.54740 0.92240 0.91794 0.77140 0.09995 0.13460 0.23357 1.17451 0.81379 0.74331 0.73417 0.91714 0.82799 0.78229 0.05518 0.25459 -0.00966 1.17441 0.81400 0.75511 0.54883 0.92501 0.75904 0.92108 0.06799 0.23797 0.15006 1.17440 0.81391 0.73434 0.68069 0.87188 0.83247 0.85544 -0.06560 -0.07443 0.22594 1.17437 0.81408 0.75397 0.51322 0.91370 0.92444 0.78191 0.00730 0.12160 0.21969 1.17445 0.81393 0.74164 0.68642 0.77376 0.92596 0.84537 -0.02897 -0.04893 0.23071 1.17438 0.81407 0.75445 0.51826 0.90049 0.76977 0.94475 0.00695 0.22820 0.10624 1.17441 0.81416 0.75559 0.51950 0.91335 0.75796 0.93646 0.01246 0.23909 0.10659 1.17443 0.81416 0.75712 0.53683 0.94331 0.75196 0.90553 0.14130 0.23778 -0.04041 0.51233 0.22699 0.51372 0.23514 0.50991 0.22543 0.51097 0.22961 0.51462 0.24886 0.51443 0.24729</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl Cl Cl Cl 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="22">0.020431 -0.039104 0.036499 0.004020 0.430127 0.388989 -0.277702 -0.370410 -0.293295 -0.353488 -0.049032 -0.224273 -0.114337 -0.217573 -0.229568 -0.221999 0.260686 0.251138 0.264662 0.259422 0.236523 0.238284</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">-1.24634237e+00 8.55332099e-01 8.77462760e-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">-3.1679 2.1740 2.2303</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4425</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-112.9005 -118.3523 -117.9532</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.4237 -1.7407 1.9113</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.5015 -1.9503 -1.5512 3.4237 -1.7407 1.9113</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-240.5633 82.7973 86.0272 -32.5609 21.3715 28.1565 -60.8430 22.2368 27.4755 0.7410</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5185.2240 -1141.3767 -909.2219 74.5736 -30.0258 70.3261 -90.2403 -55.2019 -110.6154 -1127.9185 -1026.7022 -367.7571 -25.5984 3.2445 15.3682</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">-2300.1418877</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.628E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.558E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.6032631,-1.4499911,-1.1532719,2.5454161,-1.2941437,1.4209763</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H6Cl4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.2463424 0.8553321 0.8774628</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="0.31707893"
                        y3="-2.41800486"
                        z3="-0.40458408">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000022896 0.000308608 -0.000049028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000129985 -0.000117825 0.000445079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000007401 0.000175785 0.000033931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000335700 -0.000084906 0.000000077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000070689 -0.000212117 0.000071453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000098244 0.000101167 -0.000098335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000267666 -0.000244238 0.000067331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000015578 0.000130772 -0.000131818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000370702 0.000101273 -0.000455309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001009 -0.000150487 0.000020134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000145804 0.000042554 0.000019623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000096258 -0.000056569 -0.000027477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000520371 -0.000102202 -0.000056072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001059 0.000034655 0.000216871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000148213 -0.000008304 0.000122902</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000090167 0.000010302 -0.000246394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000038875 0.000027917 0.000009269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000031069 0.000008858 0.000038012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000036231 0.000037249 0.000035306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000056979 -0.000014887 -0.000026540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000004158 0.000027535 0.000024363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000469 -0.000015140 -0.000013378</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.35052295"
                        y3="0.08410649"
                        z3="-2.59501355"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="3.51343178"
                        y3="-2.01526945"
                        z3="-0.47916254"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="4.76919721"
                        y3="0.92377782"
                        z3="0.12833446"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.15975074"
                        y3="0.30734013"
                        z3="0.16968315"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.32934067"
                        y3="0.1606634"
                        z3="0.21486152"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.02648855"
                        y3="-0.78119865"
                        z3="-0.10604675"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.74412461"
                        y3="1.5681261"
                        z3="0.44759209"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.13217476"
                        y3="0.04619181"
                        z3="-0.94635212"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.99641084"
                        y3="0.17088162"
                        z3="1.46889337"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.4330922"
                        y3="-0.61882136"
                        z3="-0.12622918"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.14076477"
                        y3="1.75055729"
                        z3="0.43477781"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.97856823"
                        y3="0.65748726"
                        z3="0.14411113"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.53366654"
                        y3="-0.07433723"
                        z3="-0.88567577"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.40045256"
                        y3="0.05285764"
                        z3="1.55462396"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.1698098"
                        y3="-0.07428962"
                        z3="0.3763301"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.08766914"
                        y3="2.41719865"
                        z3="0.66049743"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.39388473"
                        y3="0.25654813"
                        z3="2.37975732"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.58181047"
                        y3="2.72914964"
                        z3="0.6410373"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.11404106"
                        y3="-0.16073203"
                        z3="-1.80851948"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.88878586"
                        y3="0.05499624"
                        z3="2.53442664"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.25928684"
                        y3="-0.16962903"
                        z3="0.43135719"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">285.94039999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H6Cl4/c13-9-4-2-1-3-7(9)8-5-6-10(14)12(16)11(8)15/h1-6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,14,8,12,6,5,9,13,7,11,2,4,1,3/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:22ClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s5;s2s6;s6;s3s7;s8;s4s11s12;s9;s10;s14s15;s8;s10;s12;s14;s15;s16;/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-KIMIK2132</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000040467</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">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H6Cl4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="0.31708"
                        y3="-2.4180"
                        z3="-0.40458"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.35052"
                        y3="0.08411"
                        z3="-2.59501"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="3.51343"
                        y3="-2.01527"
                        z3="-0.47916"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="4.7692"
                        y3="0.92378"
                        z3="0.12833"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.15975"
                        y3="0.30734"
                        z3="0.16968"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.32934"
                        y3="0.16066"
                        z3="0.21486"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.02649"
                        y3="-0.7812"
                        z3="-0.10605"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.74413"
                        y3="1.56813"
                        z3="0.44759"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.13218"
                        y3="0.04619"
                        z3="-0.94635"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.99641"
                        y3="0.17088"
                        z3="1.46889"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.43309"
                        y3="-0.61882"
                        z3="-0.12623"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.14077"
                        y3="1.75056"
                        z3="0.43478"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.97857"
                        y3="0.65749"
                        z3="0.14411"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.53367"
                        y3="-0.07434"
                        z3="-0.88568"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.40045"
                        y3="0.05286"
                        z3="1.55462"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.16981"
                        y3="-0.07429"
                        z3="0.37633"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.08767"
                        y3="2.4172"
                        z3="0.6605"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.39389"
                        y3="0.25655"
                        z3="2.37976"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.58181"
                        y3="2.72915"
                        z3="0.64104"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.11404"
                        y3="-0.16073"
                        z3="-1.80852"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.88879"
                        y3="0.0550"
                        z3="2.53443"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.25929"
                        y3="-0.16963"
                        z3="0.43136"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
               </bondArray>
               <formula concise="C 12 H 6 Cl 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">285.94039999999984</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/C12H6Cl4/c13-9-4-2-1-3-7(9)8-5-6-10(14)12(16)11(8)15/h1-6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,14,8,12,6,5,9,13,7,11,2,4,1,3/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:22ClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s5;s2s6;s6;s3s7;s8;s4s11s12;s9;s10;s14s15;s8;s10;s12;s14;s15;s16;/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-29033.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=000040467-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000040467</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">35 35 35 35 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="22">34.9688527 34.9688527 34.9688527 34.9688527 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="22">3 3 3 3 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="22">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">0.000551 0.000154 0.013671 0.004393</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.656243e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1466.9869595301</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">456</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">73</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">73</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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="0.317079"
                                 y3="-2.418005"
                                 z3="-0.404584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.350523"
                                 y3="0.084106"
                                 z3="-2.595014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="3.513432"
                                 y3="-2.015269"
                                 z3="-0.479163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="4.769197"
                                 y3="0.923778"
                                 z3="0.128334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.159751"
                                 y3="0.30734"
                                 z3="0.169683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.329341"
                                 y3="0.160663"
                                 z3="0.214862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.026489"
                                 y3="-0.781199"
                                 z3="-0.106047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.744125"
                                 y3="1.568126"
                                 z3="0.447592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.132175"
                                 y3="0.046192"
                                 z3="-0.946352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.996411"
                                 y3="0.170882"
                                 z3="1.468893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.433092"
                                 y3="-0.618821"
                                 z3="-0.126229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.140765"
                                 y3="1.750557"
                                 z3="0.434778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.978568"
                                 y3="0.657487"
                                 z3="0.144111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.533667"
                                 y3="-0.074337"
                                 z3="-0.885676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.400453"
                                 y3="0.052858"
                                 z3="1.554624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.16981"
                                 y3="-0.07429"
                                 z3="0.37633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.087669"
                                 y3="2.417199"
                                 z3="0.660497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.393885"
                                 y3="0.256548"
                                 z3="2.379757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.58181"
                                 y3="2.72915"
                                 z3="0.641037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.114041"
                                 y3="-0.160732"
                                 z3="-1.808519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.888786"
                                 y3="0.054996"
                                 z3="2.534427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.259287"
                                 y3="-0.169629"
                                 z3="0.431357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 6 Cl 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">285.94039999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H6Cl4/c13-9-4-2-1-3-7(9)8-5-6-10(14)12(16)11(8)15/h1-6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,14,8,12,6,5,9,13,7,11,2,4,1,3/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:22ClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s5;s2s6;s6;s3s7;s8;s4s11s12;s9;s10;s14s15;s8;s10;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 3.720140 0.000000 3.222488 5.704582 0.000000 5.592215 6.750752 3.253305 0.000000 2.789631 3.158213 4.130701 4.650666 0.000000 3.121529 2.810999 5.354325 6.146706 1.496980 0.000000 1.808735 3.548788 2.801255 4.119435 1.418513 2.557347 0.000000 4.098513 3.980869 4.622624 4.088804 1.417148 2.516819 2.430139 0.000000 3.516337 1.824967 6.028330 7.039463 2.562549 1.416356 3.371624 3.540122 0.000000 3.945185 4.115828 6.239595 6.938112 2.521032 1.420451 3.539042 3.241278 2.422269 0.000000 2.791425 4.572171 1.800490 2.811014 2.472533 3.857440 1.416088 2.822165 4.685777 4.773735 0.000000 4.626799 4.913837 4.111076 2.772386 2.465272 3.823318 2.818491 1.408563 4.803165 4.547636 2.452374 0.000000 4.104052 5.154862 2.796100 1.810390 2.840596 4.337040 2.437829 2.431892 5.261415 5.171291 1.414069 1.407552 0.000000 4.533484 2.777239 7.320797 8.423895 3.860155 2.474967 4.680010 4.772294 1.407973 2.822638 6.039490 6.105163 6.633644 0.000000 4.874803 4.628465 7.497683 8.338824 3.828560 2.469026 4.801176 4.549625 2.804185 1.411600 6.107918 5.902655 6.561024 2.447241 0.000000 5.122011 4.099067 7.970663 8.997971 4.351258 2.854740 5.266301 5.181637 2.432275 2.444886 6.644351 6.569387 7.189488 1.413272 1.412959 0.000000 4.956433 4.255593 5.716769 4.942692 2.167395 2.701567 3.420340 1.094161 3.623720 3.169043 3.916295 2.170383 3.423527 4.659665 4.307733 4.941093 0.000000 4.222936 4.977948 6.116889 6.595277 2.701998 2.167978 3.621374 3.166163 3.413550 1.095468 4.657466 4.302180 4.927191 3.918061 2.179140 3.439322 3.133571 0.000000 5.719750 5.738600 4.963092 2.882168 3.457413 4.698495 3.911484 2.182312 5.651524 5.309443 3.437983 1.093027 2.167058 6.898511 6.616997 7.315307 2.513649 4.994303 0.000000 5.167315 2.883670 7.961460 9.156390 4.732618 3.457155 5.450545 5.628567 2.171162 3.916089 6.775315 6.914333 7.401848 1.093589 3.444642 2.187269 5.513269 5.011490 7.693254 0.000000 5.695860 5.723180 8.255940 9.027997 4.695353 3.455764 5.641919 5.301727 3.898921 2.174828 6.891971 6.605977 7.296380 3.440922 1.094755 2.180154 4.990372 2.507803 7.252905 4.354131 0.000000 6.070408 4.949923 9.010884 10.092465 5.446278 3.949739 6.338281 6.249881 3.423958 3.440754 7.725631 7.645122 8.284255 2.172883 2.183230 1.095024 5.944251 4.349623 8.362397 2.515693 2.520245 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H6Cl4</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="-0.136552"
                                 y3="2.027216"
                                 z3="-0.832266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.893359"
                                 y3="0.753407"
                                 z3="2.189402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="3.051965"
                                 y3="1.712693"
                                 z3="-0.487499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="4.295331"
                                 y3="-1.184764"
                                 z3="0.314235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.30441"
                                 y3="-0.669819"
                                 z3="-0.139541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.789957"
                                 y3="-0.564607"
                                 z3="-0.291296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.564773"
                                 y3="0.431307"
                                 z3="-0.349837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.275135"
                                 y3="-1.920273"
                                 z3="0.190306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.625544"
                                 y3="0.051031"
                                 z3="0.672472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.419761"
                                 y3="-1.134137"
                                 z3="-1.430007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.968451"
                                 y3="0.300579"
                                 z3="-0.216033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.668869"
                                 y3="-2.072279"
                                 z3="0.326122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.508735"
                                 y3="-0.960571"
                                 z3="0.126287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.023341"
                                 y3="0.126289"
                                 z3="0.521182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.819391"
                                 y3="-1.072275"
                                 z3="-1.602691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.621894"
                                 y3="-0.437551"
                                 z3="-0.628233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.383302"
                                 y3="-2.77812"
                                 z3="0.356887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.791488"
                                 y3="-1.613463"
                                 z3="-2.188669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.105893"
                                 y3="-3.038703"
                                 z3="0.590211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.629819"
                                 y3="0.611686"
                                 z3="1.29093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.278564"
                                 y3="-1.511892"
                                 z3="-2.493974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.70825"
                                 y3="-0.38107"
                                 z3="-0.753608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 6 Cl 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">285.94039999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H6Cl4/c13-9-4-2-1-3-7(9)8-5-6-10(14)12(16)11(8)15/h1-6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,14,8,12,6,5,9,13,7,11,2,4,1,3/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:22ClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s5;s2s6;s6;s3s7;s8;s4s11s12;s9;s10;s14s15;s8;s10;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6483035 0.2066334 0.1911786</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= 7750 NPrTT= 37478 LenC2= 6594 LenP2D= 20736.</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= 204 RedAO= T EigKep= 4.87D-04 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 196 196 196 196 196 MxSgAt= 22 MxSgA2= 22.</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">-2299.90148556968</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2299.90614294696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004657377280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.06183190105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.155688954095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.08876054329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026928642234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.14000148490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051240941613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.14125655506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001255070159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.14160709663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000350541568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.14166304750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055950873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.14166883140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005783903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.14189651925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000227687848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.14189633943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000179823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.14189651771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000178284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.14189697807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000460359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.14189699747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.14189699869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.14189699883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.14189699883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.14189699885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-2300.14189700</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">2.292595614066e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.374777732396e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.315053261801e+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=223078591.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146626 IEndB=      146626 NGot=  4160749568 MDV=  3941978438</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3941978438 LenY=  3941936381</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=  20910 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=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 4160749140 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=222938875.</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= 20910 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 1.39D-14 1.45D-09 XBig12= 4.41D+02 8.02D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 1.39D-14 1.45D-09 XBig12= 6.04D+01 9.57D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 1.39D-14 1.45D-09 XBig12= 5.14D-01 8.52D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 1.39D-14 1.45D-09 XBig12= 8.74D-04 2.42D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">62 vectors produced by pass 4 Test12= 1.39D-14 1.45D-09 XBig12= 4.73D-07 5.66D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 1.39D-14 1.45D-09 XBig12= 5.52D-11 7.15D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.39D-14 1.45D-09 XBig12= 1.04D-14 7.66D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.87D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 346 with 69 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 163.98 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">234.406 -0.991 143.897 16.236 6.535 113.636</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">408.966 -1.799 291.000 34.064 18.656 214.615</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">PT928.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun May  7 04:44:53 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-100.72324 -100.72183 -100.72010 -100.71025 -9.99821 -9.99616 -9.99512 -9.98106 -9.95651 -9.94916 -9.94265 -9.94056 -9.93228 -9.93165 -9.93104 -9.92757 -9.20209 -9.20071 -9.19900 -9.18922 -7.02855 -7.02692 -7.02523 -7.01500 -7.01402 -7.01308 -7.01267 -7.01199 -7.01102 -7.01015 -7.00132 -7.00082 -0.85897 -0.82639 -0.80822 -0.79074 -0.77250 -0.76831 -0.72362 -0.68832 -0.68501 -0.66947 -0.58913 -0.57514 -0.56399 -0.54605 -0.49388 -0.47018 -0.46440 -0.43847 -0.43463 -0.42160 -0.41138 -0.40471 -0.39613 -0.39120 -0.37031 -0.36653 -0.35207 -0.33645 -0.33419 -0.32736 -0.30978 -0.30112 -0.29792 -0.28941 -0.28599 -0.27496 -0.26678 -0.25046 -0.23788 -0.23661 -0.23053</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="131">-0.07714 -0.07291 -0.07172 -0.05899 -0.05593 -0.02311 -0.00533 0.00872 0.06198 0.07432 0.09759 0.10533 0.11659 0.12420 0.13222 0.14286 0.15795 0.17767 0.18854 0.19878 0.20708 0.21703 0.24167 0.24221 0.25070 0.25954 0.26535 0.29412 0.30014 0.31153 0.32371 0.32674 0.33356 0.33791 0.33878 0.34479 0.35210 0.35521 0.35841 0.37191 0.37590 0.38035 0.38557 0.39354 0.39606 0.40633 0.41888 0.42671 0.43691 0.44470 0.46816 0.47683 0.48843 0.49978 0.50972 0.51789 0.54028 0.54938 0.57908 0.58161 0.59573 0.60193 0.61521 0.63110 0.64856 0.65971 0.67981 0.69215 0.70187 0.71360 0.72006 0.72612 0.74602 0.76398 0.76981 0.80314 0.80499 0.87074 0.87968 0.88849 0.90914 0.91735 0.93167 0.94542 0.96361 0.98329 1.01420 1.03779 1.07484 1.11966 1.13759 1.15790 1.16653 1.19373 1.21048 1.24002 1.29308 1.40044 1.45095 5.83124 5.83829 5.86332 5.87012 5.88081 5.89429 5.89771 5.90117 5.90809 5.91248 5.93690 5.98472 8.69212 8.81275 8.87487 8.94862 22.20873 22.39680 22.51209 22.53204 22.54526 22.56976 22.62810 22.63895 22.65345 22.66317 22.75551 22.76287 217.58252 217.71812 217.78775 217.86622</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl Cl Cl Cl 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="22">0.020505 -0.039074 0.036470 0.004023 0.430179 0.388998 -0.277827 -0.370416 -0.293324 -0.353464 -0.049013 -0.224299 -0.114331 -0.217562 -0.229576 -0.221996 0.260687 0.251118 0.264669 0.259439 0.236518 0.238275</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">Cl Cl Cl Cl C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.020505 -0.039074 0.036470 0.004023 0.430179 0.388998 -0.277827 -0.109728 -0.293324 -0.102346 -0.049013 0.040370 -0.114331 0.041877 0.006941 0.016279</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">-1.22847337e+00 -1.16138689e+00 -4.43629731e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.34406120e+02 -9.91391994e-01 1.43897389e+02 1.62363057e+01 6.53466158e+00 1.13636269e+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">-2.3002 -0.0030 -0.0022 -0.0014 5.5547 9.4708 24.6187 43.1112 65.2892</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">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="60">24.6009 43.0949 65.2863 81.2324 128.2362 143.9514 183.2215 205.5240 219.7925 239.5587 262.6448 291.9529 329.0793 373.5582 411.4588 428.6057 463.6972 471.2847 512.1848 519.5922 571.0958 597.2244 642.1684 691.1774 724.4888 734.4462 743.2674 764.4301 806.1588 819.2478 869.3204 947.9195 952.2125 988.1011 994.7194 1023.7158 1041.9865 1085.8054 1124.8435 1153.2910 1162.9374 1173.5180 1251.5685 1291.1748 1337.7468 1352.7297 1363.3510 1417.1500 1428.7864 1474.6011 1545.5871 1570.3491 1582.8874 1607.7241 3136.9342 3147.8223 3156.4280 3164.3349 3177.7074 3179.7934</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">10.3935 11.1216 6.7719 22.7098 9.2437 5.9703 15.2304 29.0024 9.9802 7.7841 6.2571 8.1464 27.2641 7.7229 5.0774 6.2615 4.5346 7.8818 4.9614 7.7998 4.2661 5.3410 6.8706 7.4877 5.7386 6.9225 3.9930 1.3613 7.1902 1.3838 1.3786 1.3633 1.3678 1.3336 8.1757 5.2651 3.0645 3.0376 1.6459 1.4232 2.3041 1.0576 1.5272 2.1859 4.8935 7.1700 7.7357 2.2050 2.5501 3.3192 8.1414 6.1943 7.4748 7.4406 1.0861 1.0908 1.0893 1.0955 1.0997 1.0971</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0037 0.0122 0.0170 0.0883 0.0896 0.0729 0.3012 0.7218 0.2841 0.2632 0.2543 0.4091 1.7396 0.6350 0.5065 0.6777 0.5745 1.0314 0.7669 1.2407 0.8198 1.1224 1.6693 2.1075 1.7747 2.2001 1.2997 0.4687 2.7532 0.5472 0.6138 0.7217 0.7307 0.7672 4.7663 3.2510 1.9604 2.1100 1.2270 1.1153 1.8360 0.8581 1.4095 2.1471 5.1596 7.7302 8.4716 2.6091 3.0672 4.2523 11.4588 8.9999 11.0344 11.3314 6.2968 6.3682 6.3941 6.4631 6.5426 6.5357</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">0.2380 0.1143 0.4340 0.0555 0.8185 0.3092 0.1353 0.0252 0.4361 1.6992 0.8308 1.1118 0.2594 3.7921 1.9065 4.4247 2.6761 14.0376 1.8612 12.2003 5.8648 7.0423 6.3562 19.7689 29.0650 4.5038 21.8337 81.6744 30.7316 31.4212 0.5072 0.3166 0.5060 0.1383 15.3103 28.7187 4.8249 11.8011 4.0486 3.8552 40.2508 0.5714 5.4782 2.3066 30.9830 21.5435 3.5555 33.2426 106.7060 11.2360 3.0942 8.9273 13.6040 0.7120 0.6247 10.7239 1.9887 12.9860 12.7044 1.2946</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3960">0.00 0.03 0.18 -0.01 0.28 -0.16 -0.01 0.02 0.19 0.01 -0.05 -0.13 0.00 -0.02 -0.02 0.00 -0.04 0.01 0.00 0.00 0.07 0.01 -0.05 -0.15 0.00 0.08 -0.07 -0.01 -0.22 0.10 0.00 -0.01 0.05 0.02 -0.06 -0.18 0.01 -0.04 -0.08 0.00 0.04 -0.07 -0.01 -0.27 0.11 -0.01 -0.14 0.02 0.02 -0.07 -0.22 -0.01 -0.32 0.16 0.02 -0.09 -0.29 0.00 0.14 -0.13 -0.02 -0.41 0.18 -0.01 -0.17 0.03 -0.01 -0.03 -0.17 0.27 -0.03 -0.09 -0.04 0.05 0.18 -0.05 0.05 0.22 -0.02 -0.04 -0.20 -0.03 -0.01 -0.11 -0.02 -0.02 -0.13 -0.02 -0.05 -0.24 0.09 -0.01 -0.01 -0.15 0.00 -0.04 -0.03 0.00 -0.01 -0.03 -0.03 -0.15 -0.04 0.00 -0.01 0.07 0.01 0.15 -0.17 0.01 0.12 -0.06 0.02 0.21 -0.02 -0.06 -0.31 -0.24 -0.01 -0.11 -0.03 -0.03 -0.16 0.16 0.01 0.22 -0.28 0.02 0.17 -0.07 0.02 0.33 -0.12 -0.15 0.01 0.06 -0.01 0.00 -0.12 0.03 0.04 0.05 0.08 -0.05 0.01 -0.14 0.06 0.02 -0.12 0.06 -0.04 -0.10 0.04 0.07 -0.11 0.05 0.05 0.04 -0.02 0.00 -0.09 0.05 -0.03 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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,14,8,12,6,5,9,13,7,11,2,4,1,3/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:22ClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s5;s2s6;s6;s3s7;s8;s4s11s12;s9;s10;s14s15;s8;s10;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
