<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000180107</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-2.70359"
                        y3="-2.58772"
                        z3="-0.00005"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="1.93921"
                        y3="-3.43888"
                        z3="0.00005"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="3.07476"
                        y3="2.87127"
                        z3="0.00013"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-5.08659"
                        y3="-0.28447"
                        z3="0.00008"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.07395"
                        y3="-1.19934"
                        z3="-0.00016"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.46003"
                        y3="1.68073"
                        z3="-0.00022"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.09072"
                        y3="-0.24054"
                        z3="-0.00005"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.83352"
                        y3="1.14774"
                        z3="-0.00007"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.21689"
                        y3="-0.66921"
                        z3="-0.00004"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.47011"
                        y3="0.71933"
                        z3="-0.00006"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.40425"
                        y3="-0.72131"
                        z3="0.00005"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.8756"
                        y3="2.07306"
                        z3="-0.00007"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.27873"
                        y3="-1.57702"
                        z3="0.00012"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.78502"
                        y3="1.19041"
                        z3="0.00005"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.44841"
                        y3="0.2214"
                        z3="0.00007"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.19142"
                        y3="1.59624"
                        z3="-0.00005"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.59687"
                        y3="-1.09385"
                        z3="0.00026"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.85001"
                        y3="0.27753"
                        z3="0.00024"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.65759"
                        y3="3.14259"
                        z3="-0.00021"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.02242"
                        y3="2.30623"
                        z3="-0.00015"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.43185"
                        y3="-1.80009"
                        z3="0.00039"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.87688"
                        y3="0.64946"
                        z3="0.00037"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
               </bondArray>
               <formula concise="C 12 H 4 Br 2 Cl 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">406.84119999999984</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/C12H4Br2Cl2O2/c13-5-1-2-7(16)11-10(5)18-12-8(17-11)4-3-6(15)9(12)14/h1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,16,12,13,15,14,8,11,9,10,7,2,1,4,3,6,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s7;s8;s2s9;s3s10;s4s11;s12s15;s13;s14s17;s12;s16;s17;s18;/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-19906.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=000180107.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000180107</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">79 79 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">78.9183361 78.9183361 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</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 0 0 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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 3 4 5 5 6 6 7 7 8 9 9 10 11 12 12 13 14 15 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">11 13 14 15 7 9 8 10 8 11 12 10 13 14 15 16 19 17 18 16 20 18 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.8903 1.8926 1.7056 1.7145 1.3975 1.3955 1.3991 1.3945 1.4119 1.3987 1.3936 1.4114 1.397 1.3967 1.4068 1.3995 1.0915 1.4039 1.4027 1.3987 1.093 1.3945 1.0936 1.0922</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">7 8 5 5 8 6 6 7 5 5 10 6 6 9 1 1 7 8 8 16 2 2 9 3 3 10 4 4 11 12 12 15 13 13 18 14 14 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">9 10 8 11 11 7 12 12 10 13 13 9 14 14 7 15 15 16 19 19 9 17 17 10 18 18 11 16 16 15 20 20 18 21 21 17 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">114.3535 114.0213 122.8232 116.5775 120.5993 122.8893 116.0031 121.1076 122.6628 117.144 120.1932 123.2499 116.704 120.0461 119.2152 122.965 117.8197 118.4773 120.0821 121.4406 120.1938 120.4657 119.3405 119.4911 120.8221 119.6869 120.7624 117.7486 121.489 120.5071 119.5712 119.9217 120.5893 119.644 119.7667 120.1441 119.487 120.3689</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">9 9 7 7 10 10 8 8 5 5 11 11 5 5 8 8 6 6 7 7 5 5 13 13 5 5 10 10 6 6 9 9 1 1 7 7 8 8 19 19 2 2 9 9 3 3 10 10 4 4 11 11 13 13 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">7 7 9 9 8 8 10 10 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">8 11 10 13 7 12 9 14 6 12 6 12 1 15 1 15 16 19 16 19 6 14 6 14 2 17 2 17 3 18 3 18 4 16 4 16 15 20 15 20 18 21 18 21 17 22 17 22 12 20 12 20 14 22 14 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">0.0118 -179.9902 -0.0116 179.9877 -0.0123 179.9931 0.0125 -179.9888 0.0003 179.9945 -179.9977 -0.0034 -0.0026 -179.9954 179.9955 0.0027 179.9942 0.0023 -0.0004 -179.9924 -0.0006 -179.9993 -179.9999 0.0014 0.0041 -179.9993 -179.9965 0.0 0.0053 179.9986 -179.9959 -0.0027 0.0033 -179.9908 179.9958 0.0017 0.0049 -179.9936 179.9967 -0.0017 179.9963 -0.0036 -0.0003 179.9998 179.9956 -0.004 0.0025 -179.9971 -179.9998 -0.0014 -0.0056 179.9928 -0.001 179.9986 179.9989 -0.0015</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">128</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= 7503 NPrTT= 36943 LenC2= 6652 LenP2D= 21857.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 206 RedAO= T EigKep= 3.82D-04 NBF= 206</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 4 out of a maximum of 128</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">0.01736 0.01870 0.01946 0.01959 0.01985 0.01993 0.02004 0.02039 0.02064 0.02067 0.02074 0.02084 0.02089 0.02100 0.02101 0.02115 0.02121 0.02127 0.02138 0.14953 0.16001 0.16004 0.16031 0.16128 0.18858 0.19033 0.22518 0.22805 0.24572 0.24969 0.25000 0.25000 0.25000 0.25000 0.25000 0.25042 0.25156 0.26512 0.28552 0.34401 0.34475 0.34570 0.34620 0.34670 0.37538 0.40953 0.41788 0.41954 0.43495 0.43936 0.44579 0.45363 0.45403 0.45524 0.45680 0.46067 0.46201 0.46296 0.46634 0.51758</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.98178130D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00050149 0.00000031</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000024 0.00000018</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="118">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="118">3.65610 3.67187 3.41435 3.41835 2.67372 2.67459 2.68246 2.66942 2.67408 2.66712 2.64802 2.68017 2.66075 2.65787 2.67709 2.66576 2.06490 2.66849 2.66307 2.66318 2.06495 2.66505 2.06461 2.06531 2.03393 2.03271 2.12592 2.06157 2.09570 2.12388 2.04994 2.10936 2.12383 2.06777 2.09158 2.12610 2.06921 2.08787 2.07241 2.13786 2.07292 2.08471 2.08067 2.11780 2.08760 2.09715 2.09843 2.08266 2.09525 2.10527 2.10868 2.06377 2.11073 2.09294 2.10285 2.08739 2.09386 2.09162 2.09770 2.08935 2.09104 2.10280 0.00013 -3.14148 -0.00013 3.14148 -0.00013 3.14148 0.00013 -3.14148 0.00000 3.14158 -3.14158 0.00000 0.00002 -3.14156 3.14159 0.00001 3.14157 -0.00003 -0.00001 3.14158 0.00000 -3.14158 3.14157 0.00000 -0.00003 3.14157 3.14158 0.00000 0.00001 -3.14157 3.14159 0.00001 -0.00001 3.14159 3.14157 -0.00001 0.00001 -3.14159 -3.14158 0.00000 -3.14158 0.00001 0.00001 -3.14159 -3.14159 0.00000 -0.00001 3.14159 -3.14158 0.00002 0.00000 -3.14158 0.00000 3.14159 -3.14159 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="118">-0.00032 -0.00001 0.00008 -0.00017 -0.00023 -0.00027 0.00014 -0.00060 -0.00008 0.00033 -0.00002 0.00028 0.00010 0.00002 0.00001 0.00008 0.00002 -0.00009 -0.00013 0.00001 -0.00008 0.00017 0.00002 -0.00010 -0.00006 -0.00016 0.00001 -0.00011 0.00010 0.00009 -0.00016 0.00007 0.00001 -0.00012 0.00011 0.00011 0.00015 -0.00026 0.00007 0.00026 -0.00032 -0.00003 -0.00005 0.00008 0.00010 -0.00003 -0.00007 -0.00014 -0.00011 0.00025 -0.00007 -0.00021 0.00028 -0.00010 -0.00003 0.00013 0.00008 -0.00010 0.00002 -0.00011 0.00003 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="118">-0.00015 0.00001 0.00130 0.00105 -0.00002 -0.00001 0.00002 -0.00010 0.00006 -0.00002 -0.00005 0.00004 -0.00007 -0.00025 -0.00028 0.00008 -0.00003 -0.00006 -0.00027 -0.00025 -0.00004 0.00006 -0.00003 -0.00005 -0.00017 -0.00019 0.00008 0.00009 -0.00016 0.00008 -0.00019 0.00011 0.00006 0.00008 -0.00014 0.00013 0.00026 -0.00039 0.00001 0.00011 -0.00012 0.00007 -0.00006 -0.00001 -0.00019 -0.00015 0.00034 -0.00038 -0.00035 0.00073 -0.00014 -0.00034 0.00048 -0.00037 0.00025 0.00013 -0.00014 0.00010 0.00004 -0.00040 0.00026 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="118">-0.00155 0.00011 -0.00019 -0.00083 -0.00050 -0.00057 0.00033 -0.00126 -0.00020 0.00074 -0.00004 0.00067 0.00025 0.00017 0.00018 0.00012 0.00009 -0.00017 -0.00015 0.00020 -0.00020 0.00039 0.00007 -0.00026 -0.00012 -0.00051 0.00001 -0.00053 0.00053 0.00031 -0.00053 0.00023 -0.00004 -0.00054 0.00058 0.00036 0.00046 -0.00082 0.00023 0.00099 -0.00122 -0.00020 -0.00031 0.00051 0.00050 -0.00003 -0.00047 -0.00038 -0.00027 0.00065 -0.00024 -0.00070 0.00095 -0.00028 -0.00039 0.00066 0.00041 -0.00061 0.00020 -0.00036 -0.00005 0.00041 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="118">-0.00171 0.00011 0.00111 0.00022 -0.00052 -0.00058 0.00035 -0.00136 -0.00014 0.00072 -0.00009 0.00071 0.00018 -0.00009 -0.00010 0.00020 0.00007 -0.00023 -0.00043 -0.00005 -0.00025 0.00045 0.00005 -0.00031 -0.00029 -0.00069 0.00008 -0.00045 0.00036 0.00039 -0.00072 0.00034 0.00002 -0.00046 0.00044 0.00049 0.00072 -0.00121 0.00024 0.00110 -0.00134 -0.00014 -0.00037 0.00050 0.00030 -0.00018 -0.00012 -0.00076 -0.00062 0.00138 -0.00039 -0.00104 0.00143 -0.00065 -0.00014 0.00079 0.00027 -0.00051 0.00024 -0.00076 0.00022 0.00055 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="118">3.65439 3.67198 3.41546 3.41857 2.67321 2.67402 2.68281 2.66806 2.67394 2.66784 2.64793 2.68089 2.66093 2.65779 2.67699 2.66595 2.06497 2.66825 2.66265 2.66313 2.06470 2.66549 2.06465 2.06501 2.03364 2.03202 2.12600 2.06112 2.09606 2.12427 2.04922 2.10970 2.12385 2.06731 2.09203 2.12659 2.06994 2.08666 2.07265 2.13895 2.07158 2.08458 2.08030 2.11831 2.08791 2.09697 2.09831 2.08190 2.09463 2.10666 2.10830 2.06273 2.11216 2.09229 2.10272 2.08818 2.09414 2.09111 2.09794 2.08858 2.09125 2.10335 0.00011 -3.14149 -0.00011 3.14149 -0.00011 3.14149 0.00011 -3.14149 0.00000 3.14158 -3.14158 0.00000 0.00002 -3.14158 -3.14159 0.00000 3.14158 -0.00002 0.00000 3.14159 0.00000 -3.14158 3.14158 0.00000 -0.00002 3.14157 3.14159 -0.00001 0.00002 -3.14157 -3.14159 0.00001 -0.00001 3.14158 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00001 -3.14159 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000</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">0.000599 0.000117 0.001947 0.000502</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">-2.881929e-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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 3 4 5 5 6 6 7 7 8 9 9 10 11 12 12 13 14 15 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">11 13 14 15 7 9 8 10 8 11 12 10 13 14 15 16 19 17 18 16 20 18 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.9347 1.9431 1.8068 1.8089 1.4149 1.4153 1.4195 1.4126 1.4151 1.4114 1.4013 1.4183 1.408 1.4065 1.4167 1.4107 1.0927 1.4121 1.4092 1.4093 1.0927 1.4103 1.0925 1.0929</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0006|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0001|-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 =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">7 8 5 5 8 6 6 7 5 5 10 6 6 9 1 1 7 8 8 16 2 2 9 3 3 10 4 4 11 12 12 15 13 13 18 14 14 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">9 10 8 11 11 7 12 12 10 13 13 9 14 14 7 15 15 16 19 19 9 17 17 10 18 18 11 16 16 15 20 20 18 21 21 17 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">116.5356 116.4656 121.806 118.1191 120.0749 121.6894 117.4529 120.8577 121.6866 118.4744 119.8389 121.8167 118.5573 119.626 118.7404 122.4901 118.7695 119.4453 119.2135 121.3413 119.6109 120.1578 120.2313 119.3278 120.0488 120.6233 120.8187 118.2453 120.936 119.9167 120.4847 119.5986 119.9696 119.8408 120.1896 119.7108 119.8077 120.4815</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0003|-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 =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0003|-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 =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">9 9 7 7 10 10 8 8 5 5 11 11 5 5 8 8 6 6 7 7 5 5 13 13 5 5 10 10 6 6 9 9 1 1 7 7 8 8 19 19 2 2 9 9 3 3 10 10 4 4 11 11 13 13 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">7 7 9 9 8 8 10 10 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">8 11 10 13 7 12 9 14 6 12 6 12 1 15 1 15 16 19 16 19 6 14 6 14 2 17 2 17 3 18 3 18 4 16 4 16 15 20 15 20 18 21 18 21 17 22 17 22 12 20 12 20 14 22 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">0.0076 -179.9935 -0.0076 179.9935 -0.0074 179.9935 0.0074 -179.9934 -0.0001 179.999 -179.999 0.0001 0.001 -179.9983 -180.0 0.0006 179.9984 -0.0016 -0.0007 179.9993 0.0001 -179.999 179.999 -0.0001 -0.0016 179.9987 179.9994 -0.0003 0.0009 -179.9986 -180.0 0.0005 -0.0005 179.9999 179.9988 -0.0007 0.0006 -179.9998 -179.9995 0.0002 -179.9994 0.0005 0.0003 -179.9998 180.0001 0.0002 -0.0004 179.9997 180.0006 0.0009 0.0002 -179.9995 0.0 179.9999 -179.9998</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="Br"
                                 id="a1"
                                 x3="-2.703592"
                                 y3="-2.587716"
                                 z3="-0.000047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="1.939208"
                                 y3="-3.438878"
                                 z3="0.00005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="3.074759"
                                 y3="2.87127"
                                 z3="0.000127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-5.086585"
                                 y3="-0.284471"
                                 z3="0.000081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.073946"
                                 y3="-1.199337"
                                 z3="-0.000161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.460029"
                                 y3="1.680731"
                                 z3="-0.000216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.09072"
                                 y3="-0.240537"
                                 z3="-0.000046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.83352"
                                 y3="1.147743"
                                 z3="-0.00007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.216887"
                                 y3="-0.669206"
                                 z3="-0.00004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.470114"
                                 y3="0.719334"
                                 z3="-0.000061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.404247"
                                 y3="-0.721308"
                                 z3="0.000054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.875603"
                                 y3="2.073061"
                                 z3="-0.000066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.278731"
                                 y3="-1.577023"
                                 z3="0.000121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.785017"
                                 y3="1.190414"
                                 z3="0.000049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.44841"
                                 y3="0.2214"
                                 z3="0.00007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.191416"
                                 y3="1.596244"
                                 z3="-0.000047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.596868"
                                 y3="-1.093847"
                                 z3="0.000262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.850007"
                                 y3="0.277528"
                                 z3="0.000237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.657588"
                                 y3="3.142593"
                                 z3="-0.00021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.022417"
                                 y3="2.306226"
                                 z3="-0.00015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.431846"
                                 y3="-1.800086"
                                 z3="0.000391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.876877"
                                 y3="0.649463"
                                 z3="0.00037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 4 Br 2 Cl 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">406.84119999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H4Br2Cl2O2/c13-5-1-2-7(16)11-10(5)18-12-8(17-11)4-3-6(15)9(12)14/h1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,16,12,13,15,14,8,11,9,10,7,2,1,4,3,6,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s7;s8;s2s9;s3s10;s4s11;s12s15;s13;s14s17;s12;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 4.720177 0.000000 7.949206 6.411509 0.000000 3.314150 7.701432 8.750214 0.000000 2.973657 3.011367 5.146279 5.095442 0.000000 5.313016 5.329012 2.873012 5.884466 2.929150 0.000000 2.847912 4.405661 5.199477 3.996107 1.397543 2.469027 0.000000 4.177418 5.359581 4.271439 4.487739 2.466929 1.399052 1.411904 0.000000 4.364726 2.862312 3.998332 6.315202 1.395453 2.468813 2.347085 2.739612 0.000000 5.325073 4.184588 2.684346 6.633093 2.462807 1.394473 2.734817 2.343131 1.411442 0.000000 1.890261 5.123552 6.551803 2.717676 2.378826 3.738164 1.398747 2.441421 3.621509 4.133536 0.000000 4.733752 6.703302 5.014302 3.983511 3.735580 2.368354 2.443108 1.393611 4.133222 3.609210 2.843934 0.000000 5.083802 1.892559 4.518957 7.477872 2.382800 3.731037 3.624830 4.136479 1.397013 2.434567 4.760518 5.530064 0.000000 6.663265 4.705926 1.705646 8.008583 3.726202 2.376127 4.131460 3.618789 2.432533 1.396741 5.530203 4.743463 2.813367 0.000000 2.906181 6.513376 7.040848 1.714504 3.661352 4.171995 2.402517 2.774123 4.749545 4.943664 1.406760 2.429479 6.002872 6.308296 0.000000 4.212303 7.188585 6.394579 2.669973 4.187349 3.652422 2.790464 2.400172 4.956349 4.743293 2.447587 1.399542 6.323933 5.990196 1.398657 0.000000 6.475140 2.871760 3.999344 8.721092 3.672329 4.187845 4.764622 4.965185 2.417567 2.794764 6.012667 6.322756 1.403903 2.424242 7.166995 7.301876 0.000000 7.152572 4.178855 2.707122 8.954246 4.192677 3.668914 4.967814 4.763685 2.798147 2.420554 6.333511 6.000546 2.430693 1.402699 7.298633 7.163843 1.394542 0.000000 5.824995 7.500180 4.740119 4.847967 4.621718 2.573197 3.430293 2.158359 4.774141 3.956603 3.935382 1.091526 6.145680 4.852602 3.426428 2.178032 6.749573 6.208236 0.000000 5.068527 8.279323 7.119634 2.800744 5.280094 4.525877 3.883407 3.392808 6.025239 5.717178 3.432847 2.159439 7.401627 6.898275 2.162402 1.092995 8.343500 8.129617 2.508371 0.000000 7.178777 2.983100 4.864489 9.638341 4.545664 5.281233 5.738548 6.034383 3.408057 3.888359 6.920689 7.401701 2.164639 3.413962 8.135407 8.345608 1.093600 2.157549 7.842913 9.398743 0.000000 8.242745 5.034325 2.860779 10.007138 5.284762 4.535643 6.033599 5.732095 3.890298 3.407479 7.409034 6.900914 3.421637 2.160673 8.336285 8.123654 2.162765 1.092153 6.993921 9.052198 2.489647 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2939133 0.1627550 0.1047497</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-10.00837 -10.00675 -10.00264 -9.98566 -9.98533 -9.98340 -9.97904 -9.93863 -9.93821 -9.93815 -9.93771 -9.20738 -9.20532 -7.03306 -7.03090 -7.01921 -7.01824 -7.01716 -7.01632 -1.06272 -1.03052 -0.86568 -0.85516 -0.82155 -0.80264 -0.78356 -0.76686 -0.72859 -0.71364 -0.68796 -0.67494 -0.63248 -0.60227 -0.57690 -0.55894 -0.55393 -0.49717 -0.48591 -0.46653 -0.46054 -0.45631 -0.43907 -0.42086 -0.41711 -0.39852 -0.39203 -0.38849 -0.38662 -0.38052 -0.36780 -0.36375 -0.36243 -0.33120 -0.32496 -0.30898 -0.29784 -0.29310 -0.28766 -0.27722 -0.26552 -0.26055 -0.26020 -0.23622 -0.22075 -0.20086</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="136">-0.07934 -0.06764 -0.06434 -0.06268 -0.04959 -0.03858 -0.00787 0.02023 0.02673 0.03655 0.04020 0.05569 0.05954 0.06445 0.07019 0.07100 0.09188 0.10075 0.11159 0.12425 0.13010 0.14502 0.14984 0.15659 0.19186 0.19957 0.20376 0.20623 0.22680 0.23712 0.23897 0.25245 0.26533 0.28146 0.29011 0.30553 0.31527 0.32322 0.32434 0.33394 0.34228 0.34431 0.34434 0.34934 0.35419 0.35788 0.36154 0.36310 0.37069 0.37672 0.37991 0.38834 0.39565 0.40006 0.40752 0.41354 0.42158 0.43517 0.44326 0.44755 0.45274 0.46966 0.47078 0.48600 0.49818 0.50761 0.52008 0.53529 0.57054 0.58554 0.59560 0.59908 0.60428 0.61204 0.65114 0.65401 0.66562 0.67899 0.68372 0.70444 0.71568 0.72331 0.72368 0.75692 0.80222 0.80916 0.85522 0.87634 0.87899 0.88786 0.91887 0.92996 0.95489 0.96601 0.98228 1.01296 1.01770 1.05699 1.07121 1.11199 1.12623 1.13858 1.15706 1.18895 1.24548 1.25983 1.38825 1.44553 1.75566 1.78699 5.85680 5.85893 5.88865 5.89111 5.89723 5.90987 8.00329 8.56710 8.88832 8.96004 22.21761 22.27038 22.49909 22.51517 22.54307 22.54847 22.61032 22.63804 22.64145 22.66455 22.77088 22.77822 41.52598 41.53278 217.77638 217.81020</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="206">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="206">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="206">-100.72627 -100.72417 -18.84950 -18.84770 -10.00911 -10.00837 -10.00675 -10.00264 -9.98566 -9.98533 -9.98340 -9.97904 -9.93863 -9.93821 -9.93815 -9.93771 -9.20738 -9.20532 -7.03306 -7.03090 -7.01921 -7.01824 -7.01716 -7.01632 -1.06272 -1.03052 -0.86568 -0.85516 -0.82155 -0.80264 -0.78356 -0.76686 -0.72859 -0.71364 -0.68796 -0.67494 -0.63248 -0.60227 -0.57690 -0.55894 -0.55393 -0.49717 -0.48591 -0.46653 -0.46054 -0.45631 -0.43907 -0.42086 -0.41711 -0.39852 -0.39203 -0.38849 -0.38662 -0.38052 -0.36780 -0.36375 -0.36243 -0.33120 -0.32496 -0.30898 -0.29784 -0.29310 -0.28766 -0.27722 -0.26552 -0.26055 -0.26020 -0.23622 -0.22075 -0.20086 -0.07934 -0.06764 -0.06434 -0.06268 -0.04959 -0.03858 -0.00787 0.02023 0.02673 0.03655 0.04020 0.05569 0.05954 0.06445 0.07019 0.07100 0.09188 0.10075 0.11159 0.12425 0.13010 0.14502 0.14984 0.15659 0.19186 0.19957 0.20376 0.20623 0.22680 0.23712 0.23897 0.25245 0.26533 0.28146 0.29011 0.30553 0.31527 0.32322 0.32434 0.33394 0.34228 0.34431 0.34434 0.34934 0.35419 0.35788 0.36154 0.36310 0.37069 0.37672 0.37991 0.38834 0.39565 0.40006 0.40752 0.41354 0.42158 0.43517 0.44326 0.44755 0.45274 0.46966 0.47078 0.48600 0.49818 0.50761 0.52008 0.53529 0.57054 0.58554 0.59560 0.59908 0.60428 0.61204 0.65114 0.65401 0.66562 0.67899 0.68372 0.70444 0.71568 0.72331 0.72368 0.75692 0.80222 0.80916 0.85522 0.87634 0.87899 0.88786 0.91887 0.92996 0.95489 0.96601 0.98228 1.01296 1.01770 1.05699 1.07121 1.11199 1.12623 1.13858 1.15706 1.18895 1.24548 1.25983 1.38825 1.44553 1.75566 1.78699 5.85680 5.85893 5.88865 5.89111 5.89723 5.90987 8.00329 8.56710 8.88832 8.96004 22.21761 22.27038 22.49909 22.51517 22.54307 22.54847 22.61032 22.63804 22.64145 22.66455 22.77088 22.77822 41.52598 41.53278 217.77638 217.81020</array>
                     <matrix cols="206"
                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">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  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">18  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">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="206">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="206">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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="206">1.21453 0.79846 1.38697 0.91260 1.35752 0.48573 0.15155 0.52730 0.02315 0.00919 0.02126 1.21362 0.79849 1.38153 0.92251 1.35960 0.49825 0.15599 0.53556 0.02468 0.01029 0.01915 0.74382 1.22404 0.97456 1.00934 1.09330 0.91494 1.80336 1.78317 1.80232 0.22661 0.22826 0.22742 0.93903 0.68186 0.91742 0.91324 0.51364 0.94962 0.74382 1.22403 0.97454 1.00954 1.09110 0.92666 1.78410 1.80244 1.80228 0.22815 0.22661 0.22741 0.69426 0.92782 0.91708 0.53102 0.89113 0.95087 1.13232 0.85926 0.95122 0.90893 0.97733 1.16109 1.30711 0.15558 0.33852 0.45841 1.13231 0.85929 0.94927 0.90858 0.98071 1.15651 1.31111 0.14829 0.33031 0.45994 1.17427 0.81394 0.76898 0.23296 0.85642 0.85523 0.87957 -0.18613 -0.03934 0.19320 1.17430 0.81397 0.77110 0.25890 0.79548 0.91959 0.87174 -0.06897 0.00499 0.21271 1.17427 0.81394 0.76923 0.22756 0.79562 0.91700 0.88055 -0.06318 -0.19554 0.19267 1.17426 0.81393 0.76750 0.22193 0.85965 0.85346 0.88288 -0.19681 0.00691 0.20203 1.17433 0.81393 0.72287 0.81025 0.92494 0.80983 0.86194 0.09994 -0.09885 0.27877 1.17431 0.81408 0.74956 0.56632 0.91214 0.94943 0.78381 0.02648 0.17248 0.23191 1.17435 0.81395 0.72982 0.79789 0.94340 0.79677 0.85202 0.19844 -0.09335 0.28524 1.17425 0.81391 0.73740 0.72826 0.94675 0.82096 0.86567 0.11935 -0.05221 0.25985 1.17431 0.81393 0.74610 0.63906 0.81471 0.94065 0.85972 -0.06533 -0.01348 0.23881 1.17434 0.81409 0.75116 0.51454 0.94058 0.90703 0.78490 0.09564 -0.00356 0.22458 1.17435 0.81407 0.75415 0.51623 0.92081 0.93053 0.77992 0.05754 0.02071 0.21691 1.17434 0.81407 0.75198 0.51436 0.93718 0.91090 0.78431 0.12812 -0.00273 0.22490 0.50931 0.21409 0.51062 0.22283 0.51108 0.23504 0.51100 0.22680</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.2889 1.5104 0.0000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9856</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-124.7767 -131.9632 -136.9623</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.2244 0.0025 -0.0004</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.4574 -0.7291 -5.7283 -8.2244 0.0025 -0.0004</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">133.1483 106.7446 -0.0117 -5.1575 46.5226 0.0008 18.5348 37.9988 -0.0058 0.0012</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6214.8316 -2886.6388 -158.7502 -293.7364 0.0082 -218.1185 0.0083 -0.0543 0.0078 -1539.2566 -1159.3602 -563.1140 -0.0063 -0.0041 -55.0903</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="Br"
                                 id="a1"
                                 x3="-2.752862"
                                 y3="-2.618193"
                                 z3="-0.000006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="1.962235"
                                 y3="-3.49406"
                                 z3="0.000187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="3.156297"
                                 y3="2.960379"
                                 z3="0.000063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-5.229849"
                                 y3="-0.313195"
                                 z3="-0.00004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.069581"
                                 y3="-1.185598"
                                 z3="-0.000094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.463262"
                                 y3="1.671594"
                                 z3="-0.000141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.116691"
                                 y3="-0.234058"
                                 z3="-0.000066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.859875"
                                 y3="1.157506"
                                 z3="-0.00009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.24995"
                                 y3="-0.673731"
                                 z3="0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.508038"
                                 y3="0.720876"
                                 z3="-0.000003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.446139"
                                 y3="-0.707937"
                                 z3="-0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.912373"
                                 y3="2.082606"
                                 z3="-0.000083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.323418"
                                 y3="-1.584856"
                                 z3="0.000138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.836762"
                                 y3="1.182063"
                                 z3="0.000094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.505315"
                                 y3="0.232842"
                                 z3="-0.000045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.244235"
                                 y3="1.617743"
                                 z3="-0.000066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.654976"
                                 y3="-1.11476"
                                 z3="0.000227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.912571"
                                 y3="0.271797"
                                 z3="0.000205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.683312"
                                 y3="3.151027"
                                 z3="-0.000091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.077933"
                                 y3="2.324136"
                                 z3="-0.000065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.483096"
                                 y3="-1.827408"
                                 z3="0.000315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.939858"
                                 y3="0.644826"
                                 z3="0.000274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 4 Br 2 Cl 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">406.84119999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H4Br2Cl2O2/c13-5-1-2-7(16)11-10(5)18-12-8(17-11)4-3-6(15)9(12)14/h1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,16,12,13,15,14,8,11,9,10,7,2,1,4,3,6,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s7;s8;s2s9;s3s10;s4s11;s12s15;s13;s14s17;s12;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 4.795756 0.000000 8.126415 6.563960 0.000000 3.383560 7.864094 9.002429 0.000000 3.041763 3.075268 5.253134 5.233493 0.000000 5.361504 5.378746 2.985533 6.029170 2.906453 0.000000 2.891566 4.484127 5.335058 4.113920 1.414873 2.475431 0.000000 4.223659 5.440714 4.402270 4.610817 2.472791 1.419499 1.415063 0.000000 4.450105 2.908884 4.103768 6.489822 1.415335 2.473748 2.407136 2.793705 0.000000 5.413377 4.239337 2.780671 6.816775 2.474576 1.412595 2.793045 2.407832 1.418287 0.000000 1.934724 5.215001 6.696553 2.811559 2.424084 3.758561 1.411380 2.448696 3.696248 4.204405 0.000000 4.775346 6.790566 5.144113 4.092128 3.751938 2.410927 2.449498 1.401272 4.194959 3.681510 2.841133 0.000000 5.180386 1.943068 4.620914 7.659567 2.426078 3.750287 3.695809 4.201655 1.408007 2.445659 4.849501 5.602875 0.000000 6.759129 4.757197 1.806796 8.204023 3.748686 2.423457 4.199426 3.696718 2.441708 1.406485 5.610805 4.833762 2.814136 0.000000 2.948658 6.616940 7.198370 1.808915 3.717020 4.221328 2.433829 2.802385 4.840912 5.037051 1.416658 2.441126 6.105584 6.412718 0.000000 4.264340 7.296428 6.539838 2.769690 4.235227 3.707888 2.820569 2.428372 5.044656 4.836162 2.458809 1.410657 6.423037 6.096584 1.409296 0.000000 6.581846 2.920007 4.105538 8.920909 3.725231 4.236840 4.852261 5.054411 2.445129 2.824695 6.114663 6.420166 1.412104 2.438211 7.286000 7.420626 0.000000 7.264987 4.240930 2.792924 9.161117 4.240465 3.722522 5.054638 4.853938 2.825522 2.446110 6.433745 6.099918 2.443884 1.409237 7.417989 7.282269 1.410282 0.000000 5.867523 7.579392 4.843362 4.957697 4.627142 2.607009 3.432180 2.156890 4.820042 4.011277 3.933638 1.092699 6.203425 4.930302 3.440276 2.188022 6.833320 6.293161 0.000000 5.116877 8.386599 7.262155 2.877920 5.327768 4.587838 3.913223 3.423000 6.113391 5.811499 3.443286 2.178988 7.500502 7.008376 2.168272 1.092723 8.463090 8.249864 2.533369 0.000000 7.279040 3.021998 4.968229 9.830266 4.597694 5.329361 5.822059 6.120216 3.432812 3.917234 7.019082 7.496014 2.173255 3.430354 8.249808 8.460538 1.092542 2.175353 7.925238 9.514543 0.000000 8.356149 5.098688 2.922819 10.214731 5.333379 4.592838 6.119985 5.822348 3.918419 3.432662 7.508856 7.001448 3.437621 2.170630 8.455216 8.241719 2.178776 1.092917 7.081484 9.172820 2.514075 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2851282 0.1560323 0.1008459</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= 195 195 195 195 195 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="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= 7503 NPrTT= 36943 LenC2= 6617 LenP2D= 21642.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 206 RedAO= T EigKep= 4.25D-04 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 195 195 195 195 195 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">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.76848049763</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.77683687605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008356378419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.93187201361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.155035137561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.91966608436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.012205929247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.99156610370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071900019338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.99679185104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005225747345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.99725646969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000464618643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.99729551510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039045412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.99730007396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004558859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.99730049923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000425271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.99730053360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.99730054197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.99730054301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.99730054306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.99730054308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-1555.99730054</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.533746438857e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.438186448820e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.958489307705e+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=231886323.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148374 IEndB=      148374 NGot=   402653184 MDV=   175201630</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   175201630 LenY=   175158753</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=  21321 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">5.07098602e-01 5.94238849e-01 1.49337483e-05</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">35 35 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003091668 -0.016294755 0.000002199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003346566 -0.018690922 0.000001147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009716256 0.048583443 -0.000000621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045011985 -0.014447494 0.000001877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001393992 -0.001675649 -0.000001186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001317477 0.001065936 0.000000269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002957020 0.002829521 0.000002486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008544904 0.003081765 -0.000002436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005899781 -0.000526205 0.000002317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007770066 -0.002746695 -0.000003066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000504515 0.011852915 -0.000003642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001956563 0.001344008 -0.000007190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006784988 0.010327497 -0.000003165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002287260 -0.037599853 0.000007105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022724161 0.008025547 -0.000005224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002628360 0.010813587 0.000003648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008181265 -0.010061699 0.000000951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007680131 0.005194547 -0.000000953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001389893 0.000067976 0.000003073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001095042 -0.001262785 0.000002965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000434131 -0.000092579 -0.000000062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000778961 0.000211894 -0.000000489</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048583443</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011158291</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1556.01087622778</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1556.01094911877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072890995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1556.01093122489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000017893882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1556.01095797187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026746977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1556.01095884845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000876582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1556.01095894922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1556.01095896375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1556.01095896414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1556.01095896435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1556.01095896437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1556.01095896438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-1556.01095896</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.532831630969e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.387547126092e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.933715122156e+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=231886323.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148374 IEndB=      148374 NGot=   402653184 MDV=   175201630</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   175201630 LenY=   175158753</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=  21321 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="206">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206</array>
                     <array dataType="xsd:string" dictRef="x:label" size="206">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="206">-100.724576 -100.723793 -18.852648 -18.850552 -10.016433 -10.016367 -10.015957 -10.009792 -9.995894 -9.994707 -9.994624 -9.988922 -9.947010 -9.946964 -9.946576 -9.945587 -9.203356 -9.202691 -7.029636 -7.028884 -7.015260 -7.014606 -7.014606 -7.014016 -1.052775 -1.019842 -0.854966 -0.838625 -0.805194 -0.792088 -0.776944 -0.761588 -0.730892 -0.712927 -0.691271 -0.680207 -0.633011 -0.600663 -0.579764 -0.557440 -0.557071 -0.495540 -0.488330 -0.465770 -0.460907 -0.451735 -0.440689 -0.416770 -0.412075 -0.393224 -0.388579 -0.384660 -0.384280 -0.380129 -0.370300 -0.364797 -0.354664 -0.323769 -0.322826 -0.306691 -0.295528 -0.292131 -0.286107 -0.277540 -0.266883 -0.264287 -0.260333 -0.240364 -0.226829 -0.206415 -0.086110 -0.080922 -0.073692 -0.070659 -0.067509 -0.046900 -0.040965 -0.013998 0.009500 0.033279 0.040221 0.048605 0.055227 0.061182 0.066437 0.067112 0.082861 0.087816 0.099343 0.119036 0.123092 0.139730 0.140921 0.146462 0.189186 0.190364 0.198082 0.202430 0.220623 0.234374 0.235085 0.247055 0.262710 0.274745 0.287874 0.299347 0.305339 0.320435 0.322634 0.328161 0.338910 0.340586 0.341671 0.342583 0.348781 0.354619 0.355611 0.358694 0.366026 0.373000 0.375137 0.378569 0.383466 0.393123 0.402740 0.408028 0.416389 0.424897 0.439460 0.448246 0.450956 0.465273 0.466957 0.480365 0.493867 0.504263 0.510471 0.529399 0.562756 0.568461 0.578242 0.589231 0.597064 0.600028 0.645965 0.653167 0.657357 0.670563 0.678500 0.698618 0.714792 0.718771 0.730737 0.755201 0.792798 0.798865 0.851318 0.865402 0.876280 0.877296 0.911136 0.921244 0.943012 0.958281 0.981148 1.007647 1.014471 1.045213 1.068327 1.099027 1.122895 1.139318 1.159848 1.182508 1.237723 1.262089 1.377480 1.436209 1.736269 1.771548 5.858152 5.859870 5.889465 5.892111 5.895245 5.908472 7.730457 8.317262 8.831437 8.887173 22.205824 22.254747 22.487783 22.505641 22.533780 22.539936 22.598917 22.624741 22.627184 22.647732 22.750812 22.758388 41.517189 41.520809 217.715005 217.739823</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="206">137.016883 137.016852 29.115032 29.115219 15.955014 15.954752 15.954341 15.954968 15.956021 15.955777 15.955121 15.956031 15.954793 15.954590 15.955043 15.954199 21.398462 21.398288 20.478751 20.478668 20.498027 20.497890 20.498488 20.498156 2.409956 2.698093 1.638034 1.832430 2.017173 2.255259 1.037496 1.401105 1.887131 1.560908 1.990808 1.924272 1.816298 1.577821 1.767865 1.674596 1.731068 1.618579 1.707694 1.397771 1.448749 1.319308 1.660119 1.314054 1.673129 1.201168 1.718742 1.672465 1.638061 2.242446 1.698554 1.416374 1.415843 1.505064 2.167418 1.658952 1.098010 2.114413 2.436779 1.361163 0.812721 1.550314 1.090351 1.272006 1.474330 2.039558 1.565406 1.825412 1.581793 1.681678 1.695316 1.835372 2.550164 2.565394 2.083037 0.344725 0.233365 0.751528 1.383014 0.622635 0.732362 0.556234 2.153101 2.319133 1.930845 1.241004 1.963713 1.422473 2.363358 2.150607 1.429706 1.375559 1.287673 1.046175 1.711072 1.360841 1.233688 1.325533 1.272450 1.615617 1.332174 2.378538 1.990618 1.649839 1.370613 1.799283 1.406052 1.390211 1.527433 1.554700 1.582385 2.069108 2.058133 1.446188 1.830564 2.191601 1.497368 2.226452 1.986786 1.757586 1.504907 1.863889 1.641472 2.028457 1.947985 1.202685 1.153990 2.320749 1.271906 1.478787 2.170511 2.547901 2.616964 2.230394 1.537731 3.250606 3.150677 2.523730 2.470265 1.999180 2.751779 3.008531 2.600414 2.593956 3.206520 2.440605 2.492605 2.894106 2.545121 2.333784 2.652246 2.379758 2.559106 2.695767 2.794798 2.709325 2.857086 2.886053 2.893500 2.993683 2.886690 3.034959 2.878360 3.051392 2.954478 3.080990 2.997513 2.729383 3.183968 3.083246 3.548679 3.073305 2.946515 3.350528 5.454020 5.529564 16.516576 16.516499 16.527613 16.571600 16.515149 16.548122 4.471726 5.791566 34.737575 31.900757 57.396697 57.407598 57.400028 57.405700 57.407415 57.400910 57.393135 57.391762 57.390307 57.387662 57.380136 57.384380 105.842129 105.840128 561.948847 561.976750</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.532831630969D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT952.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Oct  6 15:23:05 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">Br Br Cl Cl O O C C C C C C C C C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.111734 0.080314 0.054082 0.047124 -0.249772 -0.236327 0.450903 0.246182 0.487889 0.414260 -0.397949 -0.380527 -0.498535 -0.414192 -0.148487 -0.203283 -0.185227 -0.237419 0.276594 0.266556 0.253877 0.262204</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="65">-10.01637 -10.01596 -10.00979 -9.99589 -9.99471 -9.99462 -9.98892 -9.94701 -9.94696 -9.94658 -9.94559 -9.20336 -9.20269 -7.02964 -7.02888 -7.01526 -7.01461 -7.01461 -7.01402 -1.05278 -1.01984 -0.85497 -0.83862 -0.80519 -0.79209 -0.77694 -0.76159 -0.73089 -0.71293 -0.69127 -0.68021 -0.63301 -0.60066 -0.57976 -0.55744 -0.55707 -0.49554 -0.48833 -0.46577 -0.46091 -0.45174 -0.44069 -0.41677 -0.41207 -0.39322 -0.38858 -0.38466 -0.38428 -0.38013 -0.37030 -0.36480 -0.35466 -0.32377 -0.32283 -0.30669 -0.29553 -0.29213 -0.28611 -0.27754 -0.26688 -0.26429 -0.26033 -0.24036 -0.22683 -0.20642</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="136">-0.08611 -0.08092 -0.07369 -0.07066 -0.06751 -0.04690 -0.04097 -0.01400 0.00950 0.03328 0.04022 0.04860 0.05523 0.06118 0.06644 0.06711 0.08286 0.08782 0.09934 0.11904 0.12309 0.13973 0.14092 0.14646 0.18919 0.19036 0.19808 0.20243 0.22062 0.23437 0.23509 0.24705 0.26271 0.27474 0.28787 0.29935 0.30534 0.32044 0.32263 0.32816 0.33891 0.34059 0.34167 0.34258 0.34878 0.35462 0.35561 0.35869 0.36603 0.37300 0.37514 0.37857 0.38347 0.39312 0.40274 0.40803 0.41639 0.42490 0.43946 0.44825 0.45096 0.46527 0.46696 0.48036 0.49387 0.50426 0.51047 0.52940 0.56276 0.56846 0.57824 0.58923 0.59706 0.60003 0.64597 0.65317 0.65736 0.67056 0.67850 0.69862 0.71479 0.71877 0.73074 0.75520 0.79280 0.79887 0.85132 0.86540 0.87628 0.87730 0.91114 0.92124 0.94301 0.95828 0.98115 1.00765 1.01447 1.04521 1.06833 1.09903 1.12289 1.13932 1.15985 1.18251 1.23772 1.26209 1.37748 1.43621 1.73627 1.77155 5.85815 5.85987 5.88947 5.89211 5.89524 5.90847 7.73046 8.31726 8.83144 8.88717 22.20582 22.25475 22.48778 22.50564 22.53378 22.53994 22.59892 22.62474 22.62718 22.64773 22.75081 22.75839 41.51719 41.52081 217.71500 217.73982</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="206">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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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  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">18  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">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="206">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="206">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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="206">1.21602 0.79315 1.38501 0.90156 1.35911 0.49481 0.15951 0.53471 0.02282 0.00813 0.02146 1.21528 0.79234 1.37795 0.91243 1.36045 0.50632 0.16604 0.54281 0.02451 0.00993 0.01948 0.74384 1.22400 0.97489 1.00975 1.09393 0.92257 1.80297 1.78167 1.80258 0.22700 0.22892 0.22770 0.92953 0.65558 0.91719 0.93308 0.55606 0.96874 0.74384 1.22400 0.97488 1.00982 1.09360 0.92698 1.78272 1.80201 1.80253 0.22875 0.22696 0.22764 0.67006 0.91841 0.91706 0.56825 0.90923 0.96684 1.13234 0.85927 0.95086 0.91514 0.96345 1.16070 1.30586 0.16296 0.34840 0.46172 1.13233 0.85930 0.94891 0.91452 0.96651 1.15712 1.30900 0.15705 0.34360 0.46392 1.17431 0.81397 0.76799 0.25655 0.84601 0.85142 0.87528 -0.17423 -0.04262 0.19664 1.17435 0.81400 0.77091 0.27588 0.78492 0.91646 0.86557 -0.06557 -0.00362 0.21294 1.17431 0.81398 0.76827 0.25493 0.78523 0.91106 0.87620 -0.05688 -0.18952 0.19678 1.17431 0.81396 0.76743 0.24695 0.85059 0.84826 0.87609 -0.19995 0.00238 0.20438 1.17439 0.81395 0.72481 0.80821 0.91238 0.79618 0.85512 0.07208 -0.06304 0.27446 1.17432 0.81410 0.74965 0.56825 0.90331 0.94864 0.78416 0.02499 0.16970 0.23427 1.17442 0.81396 0.73154 0.79337 0.93350 0.77820 0.84460 0.17102 -0.05945 0.27870 1.17439 0.81393 0.73269 0.77080 0.93047 0.77917 0.85669 0.07114 -0.03968 0.25677 1.17443 0.81396 0.74138 0.68113 0.77781 0.92452 0.84896 -0.05496 -0.03557 0.23909 1.17436 0.81411 0.75254 0.52484 0.93576 0.90438 0.78026 0.09179 0.00390 0.22739 1.17437 0.81410 0.75488 0.52622 0.91748 0.92383 0.77802 0.06166 0.02577 0.22120 1.17436 0.81409 0.75320 0.52669 0.93816 0.90241 0.77967 0.12715 0.00186 0.22796 0.50815 0.21684 0.50941 0.22112 0.51025 0.23112 0.50927 0.22419</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">Br Br Cl Cl O O C C C C C C C C C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.103705 0.072466 -0.000025 0.006422 -0.260706 -0.252271 0.434674 0.254169 0.465648 0.415611 -0.368547 -0.371397 -0.459879 -0.346370 -0.110749 -0.209320 -0.197536 -0.245546 0.275004 0.269470 0.258634 0.266543</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">6.00377770e-01 5.67772341e-01 8.22197460e-05</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.5260 1.4431 0.0002</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1003</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-125.2468 -132.7037 -137.7001</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.8438 0.0011 -0.0003</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.6368 -0.8202 -5.8166 -9.8438 0.0011 -0.0003</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">147.9876 105.9632 -0.0119 -7.5115 45.7411 0.0019 19.6150 38.3411 -0.0027 -0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6496.1519 -2975.7140 -160.1120 -334.3689 -0.0540 -243.6473 0.0279 -0.0918 0.0375 -1603.7582 -1214.0873 -581.6432 0.0057 -0.0255 -62.2862</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">-1556.010959</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.89E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.605E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.9342656,-0.6097845,-4.324481,-7.3186533,0.000806,-0.000201</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H4Br2Cl2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6003778 0.5677723 0.0000822</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-2.75286178"
                        y3="-2.61819261"
                        z3="-0.00000603">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000101582 0.000310958 0.000000045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000034969 0.000001486 -0.000000269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000006104 0.000074943 0.000000075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000149937 0.000093865 0.000000333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000056705 0.000143572 0.000000992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000546036 -0.000180625 0.000000905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000425815 0.000299082 -0.000000362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000113168 -0.000312814 -0.000000221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000125875 -0.000165305 -0.000000484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000711188 0.000950330 -0.000000358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000565730 -0.000897451 -0.000000671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000071728 0.000071611 0.000000168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000050604 -0.000230393 0.000000451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000087288 -0.000578906 -0.000000363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000339783 0.000109359 -0.000000249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000437063 0.000016882 0.000000488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000220393 -0.000043070 0.000000042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000252471 0.000384214 0.000000044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000065491 0.000007269 -0.000000353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000106096 0.000008045 -0.000000186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000021010 -0.000056070 0.000000005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000100183 -0.000006980 -0.000000031</array>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a2"
                        x3="1.96223479"
                        y3="-3.49406006"
                        z3="0.00018655"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="3.156297"
                        y3="2.96037875"
                        z3="0.00006279"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-5.22984885"
                        y3="-0.31319492"
                        z3="-0.00004036"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.06958144"
                        y3="-1.18559794"
                        z3="-0.00009378"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.46326163"
                        y3="1.67159438"
                        z3="-0.00014101"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.11669052"
                        y3="-0.23405771"
                        z3="-0.00006614"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.85987453"
                        y3="1.15750564"
                        z3="-0.0000898"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.2499505"
                        y3="-0.67373105"
                        z3="0.00002101"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.50803801"
                        y3="0.72087589"
                        z3="-0.00000279"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.44613887"
                        y3="-0.70793704"
                        z3="-0.00003666"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.91237279"
                        y3="2.08260622"
                        z3="-0.00008278"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.32341833"
                        y3="-1.5848564"
                        z3="0.00013832"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.83676151"
                        y3="1.1820626"
                        z3="0.00009442"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.50531517"
                        y3="0.2328416"
                        z3="-0.0000451"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.24423486"
                        y3="1.6177428"
                        z3="-0.00006638"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.65497609"
                        y3="-1.11476036"
                        z3="0.00022681"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.91257119"
                        y3="0.271797"
                        z3="0.00020478"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.68331165"
                        y3="3.15102688"
                        z3="-0.00009056"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.07793313"
                        y3="2.3241361"
                        z3="-0.00006464"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.48309591"
                        y3="-1.82740794"
                        z3="0.00031494"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.93985763"
                        y3="0.64482615"
                        z3="0.00027444"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">406.84119999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H4Br2Cl2O2/c13-5-1-2-7(16)11-10(5)18-12-8(17-11)4-3-6(15)9(12)14/h1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,16,12,13,15,14,8,11,9,10,7,2,1,4,3,6,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s7;s8;s2s9;s3s10;s4s11;s12s15;s13;s14s17;s12;s16;s17;s18;/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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000180107</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Oct-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(C12H4Br2Cl2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-2.75286"
                        y3="-2.61819"
                        z3="-0.00001"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="1.96224"
                        y3="-3.49406"
                        z3="0.00019"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="3.1563"
                        y3="2.96038"
                        z3="0.00006"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-5.22985"
                        y3="-0.3132"
                        z3="-0.00004"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.06958"
                        y3="-1.1856"
                        z3="-0.00009"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.46326"
                        y3="1.67159"
                        z3="-0.00014"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.11669"
                        y3="-0.23406"
                        z3="-0.00007"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.85988"
                        y3="1.15751"
                        z3="-0.00009"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.24995"
                        y3="-0.67373"
                        z3="0.00002"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.50804"
                        y3="0.72088"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.44614"
                        y3="-0.70794"
                        z3="-0.00004"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.91237"
                        y3="2.08261"
                        z3="-0.00008"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.32342"
                        y3="-1.58486"
                        z3="0.00014"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.83676"
                        y3="1.18206"
                        z3="0.00009"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.50532"
                        y3="0.23284"
                        z3="-0.00005"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.24424"
                        y3="1.61774"
                        z3="-0.00007"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.65498"
                        y3="-1.11476"
                        z3="0.00023"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.91257"
                        y3="0.2718"
                        z3="0.00021"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.68331"
                        y3="3.15103"
                        z3="-0.00009"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.07793"
                        y3="2.32414"
                        z3="-0.00007"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.4831"
                        y3="-1.82741"
                        z3="0.00032"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.93986"
                        y3="0.64483"
                        z3="0.00027"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
               </bondArray>
               <formula concise="C 12 H 4 Br 2 Cl 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">406.84119999999984</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/C12H4Br2Cl2O2/c13-5-1-2-7(16)11-10(5)18-12-8(17-11)4-3-6(15)9(12)14/h1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,16,12,13,15,14,8,11,9,10,7,2,1,4,3,6,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s7;s8;s2s9;s3s10;s4s11;s12s15;s13;s14s17;s12;s16;s17;s18;/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-8491.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=000180107-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000180107</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">79 79 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">78.9183361 78.9183361 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</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 0 0 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">0.001014 0.000285 0.009017 0.002275</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">-6.736536e-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">1364.9893969692</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">462</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">70</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">70</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="Br"
                                 id="a1"
                                 x3="-2.752862"
                                 y3="-2.618193"
                                 z3="-0.000006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="1.962235"
                                 y3="-3.49406"
                                 z3="0.000187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="3.156297"
                                 y3="2.960379"
                                 z3="0.000063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-5.229849"
                                 y3="-0.313195"
                                 z3="-0.00004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.069581"
                                 y3="-1.185598"
                                 z3="-0.000094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.463262"
                                 y3="1.671594"
                                 z3="-0.000141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.116691"
                                 y3="-0.234058"
                                 z3="-0.000066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.859875"
                                 y3="1.157506"
                                 z3="-0.00009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.24995"
                                 y3="-0.673731"
                                 z3="0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.508038"
                                 y3="0.720876"
                                 z3="-0.000003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.446139"
                                 y3="-0.707937"
                                 z3="-0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.912373"
                                 y3="2.082606"
                                 z3="-0.000083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.323418"
                                 y3="-1.584856"
                                 z3="0.000138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.836762"
                                 y3="1.182063"
                                 z3="0.000094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.505315"
                                 y3="0.232842"
                                 z3="-0.000045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.244235"
                                 y3="1.617743"
                                 z3="-0.000066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.654976"
                                 y3="-1.11476"
                                 z3="0.000227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.912571"
                                 y3="0.271797"
                                 z3="0.000205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.683312"
                                 y3="3.151027"
                                 z3="-0.000091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.077933"
                                 y3="2.324136"
                                 z3="-0.000065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.483096"
                                 y3="-1.827408"
                                 z3="0.000315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.939858"
                                 y3="0.644826"
                                 z3="0.000274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 4 Br 2 Cl 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">406.84119999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H4Br2Cl2O2/c13-5-1-2-7(16)11-10(5)18-12-8(17-11)4-3-6(15)9(12)14/h1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,16,12,13,15,14,8,11,9,10,7,2,1,4,3,6,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s7;s8;s2s9;s3s10;s4s11;s12s15;s13;s14s17;s12;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 4.795757 0.000000 8.126415 6.563960 0.000000 3.383560 7.864094 9.002429 0.000000 3.041764 3.075268 5.253134 5.233493 0.000000 5.361504 5.378745 2.985533 6.029171 2.906453 0.000000 2.891566 4.484127 5.335059 4.113919 1.414874 2.475431 0.000000 4.223660 5.440714 4.402271 4.610817 2.472792 1.419499 1.415064 0.000000 4.450105 2.908884 4.103768 6.489821 1.415334 2.473748 2.407136 2.793706 0.000000 5.413377 4.239337 2.780671 6.816775 2.474576 1.412594 2.793045 2.407833 1.418287 0.000000 1.934724 5.215002 6.696554 2.811559 2.424085 3.758561 1.411380 2.448696 3.696247 4.204405 0.000000 4.775346 6.790566 5.144113 4.092128 3.751938 2.410928 2.449498 1.401272 4.194959 3.681511 2.841133 0.000000 5.180386 1.943068 4.620914 7.659567 2.426077 3.750286 3.695809 4.201655 1.408007 2.445658 4.849501 5.602875 0.000000 6.759130 4.757197 1.806796 8.204024 3.748686 2.423457 4.199427 3.696719 2.441709 1.406485 5.610806 4.833763 2.814136 0.000000 2.948658 6.616940 7.198370 1.808915 3.717020 4.221328 2.433828 2.802384 4.840911 5.037051 1.416658 2.441125 6.105584 6.412719 0.000000 4.264341 7.296428 6.539838 2.769690 4.235227 3.707888 2.820569 2.428372 5.044656 4.836163 2.458810 1.410657 6.423037 6.096584 1.409295 0.000000 6.581846 2.920007 4.105538 8.920909 3.725231 4.236839 4.852262 5.054411 2.445129 2.824695 6.114663 6.420165 1.412104 2.438210 7.286000 7.420626 0.000000 7.264987 4.240930 2.792924 9.161117 4.240464 3.722521 5.054638 4.853939 2.825522 2.446109 6.433745 6.099918 2.443884 1.409237 7.417988 7.282269 1.410282 0.000000 5.867524 7.579393 4.843363 4.957697 4.627142 2.607010 3.432180 2.156890 4.820041 4.011278 3.933638 1.092700 6.203424 4.930303 3.440276 2.188022 6.833320 6.293161 0.000000 5.116877 8.386598 7.262155 2.877920 5.327769 4.587839 3.913223 3.422999 6.113391 5.811498 3.443286 2.178988 7.500501 7.008376 2.168272 1.092723 8.463090 8.249864 2.533369 0.000000 7.279040 3.021998 4.968229 9.830267 4.597694 5.329360 5.822060 6.120217 3.432813 3.917234 7.019082 7.496014 2.173256 3.430354 8.249809 8.460538 1.092543 2.175353 7.925238 9.514543 0.000000 8.356149 5.098688 2.922820 10.214732 5.333379 4.592838 6.119986 5.822349 3.918420 3.432663 7.508856 7.001449 3.437621 2.170630 8.455216 8.241720 2.178776 1.092918 7.081485 9.172821 2.514075 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H4Br2Cl2O2</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="Br"
                                 id="a1"
                                 x3="2.737556"
                                 y3="-1.58863"
                                 z3="0.000042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-1.848053"
                                 y3="-2.992722"
                                 z3="-0.000151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-3.765227"
                                 y3="3.285018"
                                 z3="-0.000027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="4.937637"
                                 y3="0.981998"
                                 z3="0.000076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.090673"
                                 y3="-0.469056"
                                 z3="0.00013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.943589"
                                 y3="2.309433"
                                 z3="0.000177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.841968"
                                 y3="0.594922"
                                 z3="0.000102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.429246"
                                 y3="1.94846"
                                 z3="0.000126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.459674"
                                 y3="-0.109881"
                                 z3="0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.874004"
                                 y3="1.246536"
                                 z3="0.000039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.216521"
                                 y3="0.274614"
                                 z3="0.000073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.370234"
                                 y3="2.986779"
                                 z3="0.000119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.423079"
                                 y3="-1.136689"
                                 z3="-0.000102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.2464"
                                 y3="1.554316"
                                 z3="-0.000058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.162368"
                                 y3="1.329267"
                                 z3="0.000081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.746164"
                                 y3="2.675702"
                                 z3="0.000102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.7993"
                                 y3="-0.820378"
                                 z3="-0.000191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.212229"
                                 y3="0.528097"
                                 z3="-0.000169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.021676"
                                 y3="4.022394"
                                 z3="0.000127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.494522"
                                 y3="3.471946"
                                 z3="0.000101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.541407"
                                 y3="-1.622206"
                                 z3="-0.000279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.275145"
                                 y3="0.782415"
                                 z3="-0.000238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 4 Br 2 Cl 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">406.84119999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H4Br2Cl2O2/c13-5-1-2-7(16)11-10(5)18-12-8(17-11)4-3-6(15)9(12)14/h1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,16,12,13,15,14,8,11,9,10,7,2,1,4,3,6,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s7;s8;s2s9;s3s10;s4s11;s12s15;s13;s14s17;s12;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2851282 0.1560323 0.1008459</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= 7503 NPrTT= 36943 LenC2= 6617 LenP2D= 21642.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 206 RedAO= T EigKep= 4.25D-04 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 195 195 195 195 195 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">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.80204548503</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.79586929763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006176187400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.94696875915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.151099461521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.93362918844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.013339570712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1556.00371753068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070088342241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1556.01034026685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006622736170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1556.01088090952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000540642676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1556.01091291079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032001266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1556.01092001083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007100041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1556.01092046079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000449956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1556.01092051182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1556.01092052382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1556.01092052452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1556.01092052456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1556.01092052458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1556.01092052</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.532831426689e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.387546489557e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.933714745374e+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=231886651.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148702 IEndB=      148702 NGot=   402653184 MDV=   175201302</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   175201302 LenY=   175158425</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=  21321 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="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= 402652754 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=231745007.</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= 21321 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= 1.38D-14 1.45D-09 XBig12= 5.98D+02 1.33D+01.</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= 1.38D-14 1.45D-09 XBig12= 1.49D+02 3.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 1.38D-14 1.45D-09 XBig12= 1.78D+00 2.66D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 1.38D-14 1.45D-09 XBig12= 3.45D-03 9.34D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 4 Test12= 1.38D-14 1.45D-09 XBig12= 1.25D-06 9.27D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">25 vectors produced by pass 5 Test12= 1.38D-14 1.45D-09 XBig12= 2.21D-10 1.44D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.38D-14 1.45D-09 XBig12= 4.03D-14 2.16D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 357 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 193.80 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">273.679 -6.992 243.242 0.006 0.005 64.490</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">480.013 -29.538 503.019 0.010 0.011 92.879</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">PT1492.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Oct  6 15:30:15 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-100.72456 -100.72378 -18.85264 -18.85056 -10.01644 -10.01638 -10.01597 -10.00980 -9.99590 -9.99472 -9.99463 -9.98893 -9.94702 -9.94697 -9.94658 -9.94560 -9.20334 -9.20268 -7.02963 -7.02888 -7.01525 -7.01460 -7.01459 -7.01401 -1.05278 -1.01984 -0.85497 -0.83863 -0.80520 -0.79209 -0.77696 -0.76159 -0.73090 -0.71294 -0.69127 -0.68021 -0.63302 -0.60067 -0.57977 -0.55745 -0.55708 -0.49555 -0.48834 -0.46578 -0.46091 -0.45175 -0.44069 -0.41678 -0.41208 -0.39323 -0.38858 -0.38466 -0.38429 -0.38013 -0.37030 -0.36480 -0.35467 -0.32377 -0.32283 -0.30669 -0.29554 -0.29212 -0.28609 -0.27754 -0.26688 -0.26429 -0.26035 -0.24037 -0.22683 -0.20642</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="136">-0.08611 -0.08094 -0.07370 -0.07067 -0.06753 -0.04690 -0.04098 -0.01400 0.00946 0.03324 0.04010 0.04861 0.05520 0.06116 0.06637 0.06710 0.08285 0.08781 0.09934 0.11902 0.12308 0.13972 0.14092 0.14645 0.18918 0.19026 0.19806 0.20242 0.22063 0.23436 0.23498 0.24697 0.26266 0.27474 0.28781 0.29934 0.30532 0.32040 0.32264 0.32815 0.33891 0.34058 0.34163 0.34248 0.34878 0.35460 0.35561 0.35869 0.36598 0.37295 0.37507 0.37852 0.38340 0.39312 0.40276 0.40798 0.41636 0.42482 0.43940 0.44818 0.45095 0.46527 0.46692 0.48035 0.49384 0.50423 0.51039 0.52928 0.56277 0.56846 0.57824 0.58924 0.59706 0.60003 0.64595 0.65317 0.65734 0.67058 0.67848 0.69863 0.71478 0.71878 0.73075 0.75522 0.79277 0.79892 0.85135 0.86540 0.87628 0.87732 0.91115 0.92122 0.94302 0.95827 0.98110 1.00763 1.01447 1.04524 1.06824 1.09900 1.12287 1.13931 1.15987 1.18250 1.23770 1.26210 1.37748 1.43623 1.73627 1.77156 5.85817 5.85985 5.88948 5.89211 5.89522 5.90850 7.73047 8.31724 8.83142 8.88717 22.20581 22.25474 22.48777 22.50563 22.53377 22.53993 22.59891 22.62473 22.62717 22.64772 22.75080 22.75838 41.51718 41.52081 217.71501 217.73983</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">Br Br Cl Cl O O C C C C C C C C C C C C H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">0.103666 0.072370 0.000124 0.006343 -0.260610 -0.252227 0.434723 0.254092 0.465371 0.415679 -0.368726 -0.371392 -0.459619 -0.346575 -0.110392 -0.209425 -0.197523 -0.245564 0.275005 0.269485 0.258641 0.266554</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Br Br Cl Cl O O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.103666 0.072370 0.000124 0.006343 -0.260610 -0.252227 0.434723 0.254092 0.465371 0.415679 -0.368726 -0.096387 -0.459619 -0.346575 -0.110392 0.060060 0.061118 0.020990</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">-6.61280008e-01 4.96525965e-01 -8.18994092e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.73679237e+02 -6.99161041e+00 2.43242369e+02 5.50793296e-03 4.73316921e-03 6.44897232e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.9761 -0.0021 -0.0013 -0.0005 3.1705 5.7216 30.8926 34.7786 68.9308</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">30.8823 34.7764 68.9302 81.8285 94.8408 129.7074 148.7149 163.6084 170.2103 245.8094 249.8434 273.8972 286.5862 288.2185 323.5925 332.1608 395.6059 422.6201 470.1874 513.0168 516.3810 548.9082 549.4656 559.7873 560.3180 577.2911 669.9361 687.1931 698.7846 705.0365 788.2193 802.3039 803.6632 858.1150 887.5368 905.9549 930.0154 930.4090 1091.3611 1105.6562 1123.6937 1131.5374 1172.2339 1198.7718 1213.5830 1262.1793 1357.4468 1371.2120 1393.3637 1411.1885 1434.8686 1439.3057 1562.4840 1567.4138 1590.7251 1614.1115 3170.3786 3171.7269 3188.7685 3189.2791</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">17.9947 12.4047 50.4386 10.2882 8.7517 34.3012 18.8875 13.9733 37.5787 7.1091 30.6464 6.6188 7.1993 17.2618 7.5909 12.1358 8.4432 7.0390 9.0170 4.6999 4.5171 5.6469 7.9969 6.3278 10.4700 12.0546 8.7636 7.8612 7.8846 8.1793 1.3254 8.9239 1.3447 9.1758 8.6753 9.6921 1.3198 1.3254 3.6003 6.4033 1.9958 2.2322 1.8082 1.9274 2.2493 3.0858 10.3090 6.9715 4.9583 7.6455 3.4764 2.9634 8.1143 8.8377 8.8926 9.8097 1.0886 1.0889 1.0977 1.0976</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0101 0.0088 0.1412 0.0406 0.0464 0.3400 0.2461 0.2204 0.6415 0.2531 1.1271 0.2926 0.3484 0.8449 0.4683 0.7889 0.7785 0.7407 1.1745 0.7288 0.7097 1.0024 1.4225 1.1683 1.9367 2.3670 2.3174 2.1872 2.2684 2.3955 0.4852 3.3844 0.5117 3.9809 4.0263 4.6868 0.6726 0.6760 2.5266 4.6121 1.4848 1.6839 1.4639 1.6319 1.9518 2.8964 11.1922 7.7230 5.6716 8.9707 4.2170 3.6169 11.6717 12.7926 13.2577 15.0583 6.4466 6.4538 6.5763 6.5780</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">0.6114 0.1093 0.1056 0.4189 2.4026 0.2206 0.1382 0.0718 0.1194 1.1037 0.0398 1.4711 0.4869 0.6785 0.4224 0.5830 1.3388 10.4630 10.7321 0.8548 0.9078 6.6513 1.5030 15.9770 3.6024 2.7605 4.5742 0.0669 6.6664 1.1809 44.1076 5.7884 51.6833 118.3027 13.9217 213.0863 0.0700 0.4085 4.4677 49.4967 8.1829 13.6379 12.7085 1.7208 1.1889 246.7876 17.7436 19.9219 82.5988 424.1366 360.4696 97.0589 31.9812 0.0656 5.0691 1.8566 0.1697 0.5789 0.3628 0.0868</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">35 35 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3960">0.00 0.00 0.24 0.00 0.00 -0.16 0.00 0.00 0.04 0.00 0.00 -0.39 0.00 0.00 0.33 0.00 0.00 0.29 0.00 0.00 0.17 0.00 0.00 0.11 0.00 0.00 0.13 0.00 0.00 0.15 0.00 0.00 0.05 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 -0.16 0.00 0.00 -0.23 0.00 0.00 -0.19 0.00 0.00 -0.15 0.00 0.00 -0.12 0.00 0.00 -0.40 0.00 0.00 -0.33 0.00 0.00 -0.25 0.00 0.00 0.17 0.00 0.00 -0.11 0.00 0.00 0.23 0.00 0.00 0.09 0.00 0.00 -0.25 0.00 0.00 -0.30 0.00 0.00 -0.18 0.00 0.00 -0.25 0.00 0.00 -0.11 0.00 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 -0.27 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 0.00 -0.19 0.00 0.00 0.19 0.00 0.00 0.26 0.00 0.00 -0.33 0.00 0.00 -0.20 0.00 0.00 0.28 0.00 0.00 0.42 -0.43 -0.11 0.00 0.55 0.19 0.00 -0.25 -0.05 0.00 -0.05 -0.31 0.00 -0.03 0.14 0.00 -0.02 0.14 0.00 -0.04 0.11 0.00 -0.01 0.11 0.00 0.00 0.14 0.00 -0.03 0.12 0.00 -0.09 -0.02 0.00 0.08 0.04 0.00 0.11 0.05 0.00 -0.05 0.00 0.00 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</module>
