<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000100907</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-2.6477"
                        y3="1.5227"
                        z3="-1.9798"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="0.5119"
                        y3="1.5221"
                        z3="-3.2662"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="-0.5115"
                        y3="1.5238"
                        z3="3.2660"/>
                  <atom elementType="Br"
                        id="a4"
                        x3="2.6480"
                        y3="1.5230"
                        z3="1.9794"/>
                  <atom elementType="Br"
                        id="a5"
                        x3="5.0185"
                        y3="2.5027"
                        z3="0.3924"/>
                  <atom elementType="Br"
                        id="a6"
                        x3="-5.0182"
                        y3="2.5029"
                        z3="-0.3925"/>
                  <atom elementType="Br"
                        id="a7"
                        x3="1.3460"
                        y3="-1.0708"
                        z3="-1.9785"/>
                  <atom elementType="Br"
                        id="a8"
                        x3="-1.3461"
                        y3="-1.0708"
                        z3="1.9785"/>
                  <atom elementType="Br"
                        id="a9"
                        x3="3.3080"
                        y3="-3.6963"
                        z3="-1.2057"/>
                  <atom elementType="Br"
                        id="a10"
                        x3="-3.3084"
                        y3="-3.6962"
                        z3="1.2061"/>
                  <atom elementType="Br"
                        id="a11"
                        x3="-7.0621"
                        y3="-0.0453"
                        z3="-1.2132"/>
                  <atom elementType="Br"
                        id="a12"
                        x3="7.0619"
                        y3="-0.0455"
                        z3="1.2134"/>
                  <atom elementType="Br"
                        id="a13"
                        x3="-6.1846"
                        y3="-3.1610"
                        z3="-0.3999"/>
                  <atom elementType="Br"
                        id="a14"
                        x3="6.1842"
                        y3="-3.1613"
                        z3="0.4004"/>
                  <atom elementType="O"
                        id="a15"
                        x3="2.5579"
                        y3="1.5226"
                        z3="-1.0417"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-2.5577"
                        y3="1.5226"
                        z3="1.0415"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.2919"
                        y3="1.5225"
                        z3="0.5258"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.2920"
                        y3="1.5227"
                        z3="-0.5261"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.1906"
                        y3="1.5226"
                        z3="-1.3820"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.1015"
                        y3="1.5225"
                        z3="-0.8560"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.1016"
                        y3="1.5229"
                        z3="0.8558"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.1904"
                        y3="1.5229"
                        z3="1.3817"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.3801"
                        y3="0.4609"
                        z3="-0.7145"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.3801"
                        y3="0.4609"
                        z3="0.7144"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.5803"
                        y3="0.6895"
                        z3="-0.0416"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.5804"
                        y3="0.6896"
                        z3="0.0417"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.0087"
                        y3="-0.8396"
                        z3="-1.0560"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.0087"
                        y3="-0.8396"
                        z3="1.0560"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.8379"
                        y3="-1.9115"
                        z3="-0.7251"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.8381"
                        y3="-1.9115"
                        z3="0.7253"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.4096"
                        y3="-0.3823"
                        z3="0.2893"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-5.4097"
                        y3="-0.3822"
                        z3="-0.2891"/>
                  <atom elementType="C"
                        id="a33"
                        x3="5.0384"
                        y3="-1.6828"
                        z3="-0.0525"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-5.0386"
                        y3="-1.6826"
                        z3="0.0527"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
               </bondArray>
               <formula concise="C 18 Br 14 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1366.8474000000006</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/C18Br14O2/c19-1-3(21)7(25)15(8(26)4(1)22)33-17-11(29)13(31)18(14(32)12(17)30)34-16-9(27)5(23)2(20)6(24)10(16)28">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,29,31,30,32,27,25,28,26,19,21,20,22,23,24,18,17,14,13,9,12,10,11,7,5,8,6,2,4,1,3,15,16/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34BrBrBrBrBrBrBrBrBrBrBrBrBrBrOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3/rB:;;;;;;;;;;;;;;;s16;s15;s2s18;s1s17s19;s4s18;s3s17s21;s15;s16;s5s23;s6s24;s7s23;s8s24;s9s27;s10s28;s12s25;s11s26;s14s29s31;s13s30s32;/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-13442.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=000100907.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000100907</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">79 79 79 79 79 79 79 79 79 79 79 79 79 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">3 3 3 3 3 3 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 15 16 16 17 17 18 18 19 21 23 23 24 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">20 19 22 21 25 26 27 28 29 30 32 31 34 33 18 23 17 24 20 22 19 21 20 22 25 27 26 28 31 32 29 30 33 34 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.9115 1.9114 1.9115 1.9115 1.9152 1.9153 1.9155 1.9154 1.9228 1.9227 1.923 1.9229 1.9245 1.9246 1.3669 1.3821 1.3668 1.3822 1.3949 1.3949 1.3949 1.395 1.3951 1.3949 1.3948 1.3949 1.3948 1.395 1.395 1.395 1.395 1.3951 1.395 1.395 1.395 1.3948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">18 17 16 16 20 15 15 19 2 2 18 1 1 17 4 4 18 3 3 17 15 15 25 16 16 26 5 5 23 6 6 24 7 7 23 8 8 24 9 9 27 10 10 28 12 12 25 11 11 26 14 14 29 13 13 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">23 24 20 22 22 19 21 21 18 20 20 17 19 19 18 22 22 17 21 21 25 27 27 26 28 28 23 31 31 24 32 32 23 29 29 24 30 30 27 33 33 28 34 34 25 33 33 26 34 34 29 31 31 30 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">117.4963 117.4946 120.0119 119.9852 120.0029 119.9881 120.0059 120.006 118.1737 121.8279 119.9984 118.1647 121.8391 119.9962 118.1569 121.8497 119.9933 118.1776 121.8192 120.0032 120.0124 119.9878 119.9999 120.0128 119.9824 120.0048 117.4746 122.5221 120.0032 117.4693 122.5324 119.9983 117.4869 122.5109 120.0022 117.4891 122.5124 119.9986 119.3491 120.6546 119.9963 119.3487 120.6612 119.9901 119.3572 120.644 119.9987 119.3532 120.6443 120.0024 119.9922 120.0079 119.9997 119.9861 120.0079 120.0058</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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="80">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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">23 23 18 18 24 24 17 17 16 16 22 22 16 16 20 20 15 15 21 21 15 15 19 19 2 2 18 18 4 4 18 18 15 15 27 27 15 15 25 25 16 16 28 28 16 16 26 26 5 5 23 23 6 6 24 24 7 7 23 23 8 8 24 24 9 9 27 27 10 10 28 28 12 12 25 25 11 11 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">18 18 23 23 17 17 24 24 20 20 20 20 22 22 22 22 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 31 31 31 31 32 32 32 32 29 29 29 29 30 30 30 30 33 33 33 33 34 34 34 34 33 33 33 33 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">19 21 25 27 20 22 26 28 1 19 1 19 3 21 3 21 2 20 2 20 4 22 4 22 1 17 1 17 3 17 3 17 5 31 5 31 7 29 7 29 6 32 6 32 8 30 8 30 12 33 12 33 11 34 11 34 9 33 9 33 10 34 10 34 14 31 14 31 13 32 13 32 14 29 14 29 13 30 13 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">-120.002 59.9979 -119.994 59.933 59.9937 -120.0301 -120.0003 59.9331 0.002 179.9904 -179.9742 0.0142 -0.0075 -179.9952 179.9687 -0.019 0.0076 179.9904 -179.9923 -0.0095 -0.0009 -179.9952 179.999 0.0047 -0.0298 179.9822 179.988 0.0 0.0282 -179.9846 -179.9777 0.0095 -0.0475 179.9594 -179.9745 0.0324 0.06 -179.9567 179.987 -0.0297 -0.0338 179.9549 -179.9672 0.0214 0.0664 -179.9608 179.9998 -0.0274 -0.1329 179.9918 179.8598 -0.0155 -0.1431 179.9821 179.8689 -0.0059 0.0134 179.9924 -179.969 0.0101 0.0079 179.9892 -179.9634 0.0178 0.1183 179.9857 -179.8605 0.0068 0.1203 179.9787 -179.8607 -0.0023 -0.0105 -179.8779 179.8632 -0.0042 -0.0184 -179.8768 179.8547 -0.0036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">182</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 18145 NPrTT= 83125 LenC2= 16350 LenP2D= 49659.</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= 354 RedAO= T EigKep= 1.84D-04 NBF= 354</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354</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 12 out of a maximum of 182</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="96">0.01424 0.02026 0.02066 0.02125 0.02149 0.02151 0.02152 0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02162 0.02163 0.02166 0.02166 0.02178 0.02189 0.02200 0.02512 0.02558 0.02776 0.05105 0.08146 0.17103 0.17119 0.17162 0.17175 0.17182 0.17409 0.17493 0.17522 0.17527 0.17580 0.17648 0.17704 0.17706 0.18823 0.19582 0.24577 0.24707 0.24777 0.24871 0.24922 0.24929 0.24940 0.24952 0.24968 0.24987 0.24991 0.24993 0.24996 0.24998 0.24998 0.24999 0.24999 0.24999 0.24999 0.25000 0.25000 0.25114 0.25707 0.28341 0.32997 0.34611 0.38295 0.40081 0.42051 0.42711 0.42750 0.42769 0.43105 0.43634 0.45314 0.46446 0.46458 0.46466 0.46469 0.46478 0.46574 0.47180 0.48199 0.48925 0.49319 0.49448 0.51640 0.52458 0.57942 0.70024</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.29454568D-07.</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">0.00081022 0.00000022</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000013 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="172">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="172">3.66373 3.65579 3.65580 3.66373 3.65632 3.65633 3.66850 3.66850 3.66876 3.66876 3.66547 3.66547 3.66772 3.66772 2.65628 2.65408 2.65628 2.65408 2.68265 2.68384 2.68384 2.68266 2.67154 2.67154 2.68470 2.68005 2.68470 2.68005 2.67438 2.67438 2.68251 2.68252 2.68659 2.68659 2.68964 2.68964 2.19635 2.19630 2.16264 2.01950 2.09327 2.01949 2.16266 2.09326 2.05629 2.12806 2.09881 2.09036 2.10457 2.08806 2.09038 2.10456 2.08806 2.05630 2.12805 2.09881 2.01523 2.16634 2.09455 2.01526 2.16631 2.09456 2.05184 2.13398 2.09729 2.05185 2.13398 2.09728 2.08095 2.10986 2.09170 2.08093 2.10988 2.09170 2.08856 2.09812 2.09647 2.08857 2.09811 2.09646 2.08748 2.10255 2.09312 2.08748 2.10255 2.09312 2.09740 2.09457 2.09119 2.09740 2.09457 2.09119 -2.38231 0.89351 -2.39670 0.87275 0.89332 -2.38247 -2.39683 0.87259 -0.02222 3.09841 -3.02425 0.09638 0.07993 -3.06896 3.09303 -0.05586 0.07997 -3.06895 3.09306 -0.05587 -0.02220 3.09840 -3.02420 0.09639 -0.06944 3.09329 3.07979 -0.04066 -0.06944 3.07975 3.09332 -0.04067 0.08851 -3.06569 3.10790 -0.04629 -0.02389 3.07876 -3.03214 0.07050 0.08849 -3.06568 3.10790 -0.04627 -0.02392 3.07876 -3.03221 0.07048 -0.01022 3.12270 -3.13860 -0.00568 -0.01020 3.12271 -3.13860 -0.00570 -0.07263 3.05904 3.10856 -0.04295 -0.07261 3.05909 3.10855 -0.04294 -0.01182 3.12276 3.13975 -0.00886 -0.01181 3.12279 3.13973 -0.00886 0.01743 -3.11716 -3.11541 0.03318 0.01744 -3.11717 -3.11539 0.03318</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="172">-0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00004 0.00004 0.00004 0.00005 0.00001 0.00002 0.00002 -0.00001 -0.00004 -0.00004 0.00001 0.00003 0.00000 0.00004 -0.00003 -0.00003 0.00000 0.00000 -0.00006 -0.00006 0.00001 0.00001 0.00002 0.00005 -0.00002 0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00005 -0.00004 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00004 -0.00004 -0.00001 -0.00003 0.00004 -0.00002 -0.00005 0.00007 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00004 0.00002 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00005 0.00004 0.00001 -0.00004 0.00004 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="172">0.00006 0.00000 0.00000 0.00006 0.00001 0.00001 0.00005 0.00005 0.00001 0.00001 0.00006 0.00006 0.00002 0.00002 -0.00004 -0.00005 -0.00003 -0.00004 0.00001 0.00004 0.00004 0.00000 -0.00002 -0.00002 0.00003 0.00007 0.00002 0.00007 0.00002 0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00004 -0.00004 0.00007 0.00010 0.00000 0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00007 -0.00004 -0.00003 -0.00007 0.00002 0.00005 -0.00009 0.00004 0.00005 0.00006 -0.00004 -0.00003 -0.00003 0.00007 -0.00004 -0.00004 0.00009 -0.00004 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00005 0.00004 0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00005 0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00031 -0.00025 0.00007 0.00002 -0.00004 -0.00011 0.00028 0.00026 0.00018 0.00010 0.00025 0.00017 0.00033 0.00016 0.00026 0.00010 0.00029 0.00016 0.00023 0.00011 0.00012 0.00010 0.00018 0.00016 -0.00048 -0.00040 -0.00035 -0.00027 -0.00046 -0.00028 -0.00043 -0.00026 0.00008 -0.00005 0.00013 0.00001 0.00017 0.00014 0.00012 0.00009 0.00011 -0.00004 0.00014 -0.00002 0.00020 0.00013 0.00018 0.00011 -0.00018 -0.00024 -0.00005 -0.00011 -0.00020 -0.00026 -0.00004 -0.00010 -0.00024 -0.00011 -0.00021 -0.00008 -0.00027 -0.00016 -0.00020 -0.00008 0.00004 0.00010 -0.00009 -0.00003 0.00003 0.00008 -0.00008 -0.00004 0.00012 0.00006 0.00019 0.00012 0.00011 0.00007 0.00017 0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="172">-0.00010 -0.00002 -0.00002 -0.00010 -0.00002 -0.00002 -0.00005 -0.00005 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00009 0.00010 0.00009 0.00010 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00005 -0.00001 -0.00003 -0.00001 -0.00002 -0.00007 -0.00007 0.00002 0.00001 -0.00008 -0.00008 0.00004 0.00004 -0.00004 -0.00002 -0.00009 0.00006 0.00000 0.00006 -0.00009 0.00000 0.00008 -0.00007 -0.00001 0.00006 -0.00007 0.00001 0.00006 -0.00007 0.00001 0.00007 -0.00007 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00006 -0.00008 0.00002 0.00006 -0.00008 0.00002 0.00004 -0.00002 -0.00002 0.00006 -0.00004 -0.00002 0.00007 -0.00008 0.00002 0.00006 -0.00007 0.00002 -0.00007 0.00009 -0.00002 -0.00007 0.00009 -0.00002 -0.00006 0.00006 0.00000 -0.00006 0.00006 0.00000 0.00010 0.00028 0.00007 0.00009 0.00027 0.00007 0.00011 0.00013 -0.00025 -0.00030 -0.00005 -0.00009 -0.00012 0.00002 -0.00032 -0.00018 -0.00014 0.00001 -0.00032 -0.00017 -0.00023 -0.00029 -0.00005 -0.00010 0.00038 0.00042 0.00023 0.00027 0.00037 0.00023 0.00043 0.00028 0.00007 -0.00005 0.00006 -0.00006 -0.00021 -0.00013 -0.00019 -0.00011 0.00006 -0.00005 0.00004 -0.00007 -0.00019 -0.00013 -0.00016 -0.00010 0.00018 0.00005 0.00031 0.00018 0.00019 0.00006 0.00030 0.00018 0.00017 0.00025 0.00009 0.00017 0.00016 0.00023 0.00010 0.00017 -0.00003 0.00003 -0.00012 -0.00006 -0.00004 0.00001 -0.00011 -0.00006 -0.00019 -0.00025 -0.00005 -0.00012 -0.00019 -0.00024 -0.00006 -0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="172">-0.00004 -0.00002 -0.00002 -0.00005 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00004 0.00004 0.00004 0.00005 0.00005 0.00006 0.00006 0.00000 0.00003 0.00003 -0.00001 -0.00007 -0.00007 0.00002 0.00004 0.00002 0.00005 -0.00005 -0.00005 -0.00001 -0.00001 -0.00010 -0.00010 0.00000 0.00000 0.00002 0.00007 -0.00008 0.00008 -0.00003 0.00011 -0.00011 -0.00003 0.00015 -0.00011 -0.00003 -0.00001 -0.00005 0.00006 -0.00003 -0.00003 0.00006 0.00014 -0.00011 -0.00003 -0.00004 0.00007 -0.00003 -0.00007 0.00011 -0.00004 0.00005 -0.00007 0.00001 0.00004 -0.00007 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00008 -0.00010 0.00002 0.00006 -0.00009 0.00003 -0.00011 0.00010 0.00000 -0.00011 0.00011 0.00000 -0.00011 0.00011 0.00001 -0.00011 0.00011 0.00000 -0.00022 0.00002 0.00014 0.00011 0.00024 -0.00003 0.00038 0.00039 -0.00008 -0.00020 0.00020 0.00008 0.00021 0.00018 -0.00006 -0.00008 0.00015 0.00017 -0.00009 -0.00006 -0.00011 -0.00018 0.00013 0.00006 -0.00010 0.00003 -0.00012 0.00000 -0.00008 -0.00006 -0.00001 0.00002 0.00015 -0.00009 0.00019 -0.00006 -0.00004 0.00001 -0.00007 -0.00002 0.00017 -0.00010 0.00018 -0.00009 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00019 0.00026 0.00007 -0.00001 -0.00020 0.00027 0.00008 -0.00007 0.00014 -0.00012 0.00009 -0.00011 0.00007 -0.00010 0.00009 0.00000 0.00013 -0.00021 -0.00008 -0.00001 0.00009 -0.00020 -0.00009 -0.00006 -0.00019 0.00013 0.00000 -0.00008 -0.00018 0.00011 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="172">3.66369 3.65577 3.65577 3.66369 3.65631 3.65631 3.66850 3.66850 3.66875 3.66875 3.66551 3.66551 3.66776 3.66776 2.65633 2.65413 2.65633 2.65414 2.68265 2.68387 2.68387 2.68265 2.67147 2.67147 2.68472 2.68009 2.68472 2.68010 2.67433 2.67433 2.68251 2.68250 2.68649 2.68649 2.68964 2.68964 2.19637 2.19638 2.16256 2.01958 2.09323 2.01959 2.16255 2.09323 2.05644 2.12794 2.09877 2.09035 2.10452 2.08812 2.09035 2.10453 2.08812 2.05644 2.12794 2.09877 2.01520 2.16642 2.09452 2.01519 2.16643 2.09451 2.05190 2.13391 2.09730 2.05189 2.13391 2.09730 2.08094 2.10988 2.09169 2.08095 2.10987 2.09169 2.08864 2.09802 2.09649 2.08864 2.09802 2.09649 2.08737 2.10266 2.09312 2.08737 2.10266 2.09312 2.09729 2.09468 2.09120 2.09729 2.09468 2.09119 -2.38252 0.89353 -2.39656 0.87286 0.89356 -2.38251 -2.39645 0.87298 -0.02229 3.09821 -3.02405 0.09646 0.08013 -3.06878 3.09297 -0.05594 0.08012 -3.06878 3.09297 -0.05593 -0.02230 3.09822 -3.02407 0.09645 -0.06954 3.09331 3.07967 -0.04066 -0.06952 3.07969 3.09331 -0.04065 0.08866 -3.06578 3.10809 -0.04635 -0.02393 3.07876 -3.03222 0.07048 0.08867 -3.06578 3.10808 -0.04636 -0.02392 3.07876 -3.03219 0.07049 -0.01021 3.12251 -3.13834 -0.00562 -0.01021 3.12251 -3.13833 -0.00561 -0.07271 3.05918 3.10844 -0.04286 -0.07272 3.05916 3.10845 -0.04286 -0.01182 3.12289 3.13953 -0.00895 -0.01182 3.12288 3.13953 -0.00895 0.01736 -3.11736 -3.11528 0.03319 0.01736 -3.11735 -3.11528 0.03319</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">0.000066 0.000021 0.003291 0.000810</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.251850e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 15 16 16 17 17 18 18 19 21 23 23 24 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">20 19 22 21 25 26 27 28 29 30 32 31 34 33 18 23 17 24 20 22 19 21 20 22 25 27 26 28 31 32 29 30 33 34 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.9388 1.9346 1.9346 1.9388 1.9348 1.9348 1.9413 1.9413 1.9414 1.9414 1.9397 1.9397 1.9409 1.9409 1.4056 1.4045 1.4056 1.4045 1.4196 1.4202 1.4202 1.4196 1.4137 1.4137 1.4207 1.4182 1.4207 1.4182 1.4152 1.4152 1.4195 1.4195 1.4217 1.4217 1.4233 1.4233</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">18 17 16 16 20 15 15 19 2 2 18 1 1 17 4 4 18 3 3 17 15 15 25 16 16 26 5 5 23 6 6 24 7 7 23 8 8 24 9 9 27 10 10 28 12 12 25 11 11 26 14 14 29 13 13 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">23 24 20 22 22 19 21 21 18 20 20 17 19 19 18 22 22 17 21 21 25 27 27 26 28 28 23 31 31 24 32 32 23 29 29 24 30 30 27 33 33 28 34 34 25 33 33 26 34 34 29 31 31 30 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">125.8414 125.839 123.9104 115.7089 119.9353 115.7081 123.9112 119.9351 117.817 121.9288 120.2529 119.7691 120.583 119.6369 119.7698 120.5823 119.6368 117.8174 121.9284 120.2528 115.4643 124.1223 120.0089 115.4659 124.1205 120.0093 117.5619 122.2681 120.1659 117.5623 122.268 120.1656 119.2299 120.8861 119.8457 119.2286 120.8874 119.8458 119.6657 120.2131 120.1187 119.6664 120.2128 120.1184 119.6039 120.4673 119.9268 119.604 120.4672 119.9269 120.1723 120.0101 119.8163 120.1721 120.0101 119.8166</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="79">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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">23 23 18 18 24 24 17 17 16 16 22 22 16 16 20 20 15 15 21 21 15 15 19 19 2 2 18 18 4 4 18 18 15 15 27 27 15 15 25 25 16 16 28 28 16 16 26 26 5 5 23 23 6 6 24 24 7 7 23 23 8 8 24 24 9 9 27 27 10 10 28 28 12 12 25 25 11 11 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">18 18 23 23 17 17 24 24 20 20 20 20 22 22 22 22 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 31 31 31 31 32 32 32 32 29 29 29 29 30 30 30 30 33 33 33 33 34 34 34 34 33 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">19 21 25 27 20 22 26 28 1 19 1 19 3 21 3 21 2 20 2 20 4 22 4 22 1 17 1 17 3 17 3 17 5 31 5 31 7 29 7 29 6 32 6 32 8 30 8 30 12 33 12 33 11 34 11 34 9 33 9 33 10 34 10 34 14 31 14 31 13 32 13 32 14 29 14 29 13 30 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">-136.4962 51.1941 -137.3208 50.0047 51.1835 -136.5056 -137.3285 49.9958 -1.273 177.5259 -173.2765 5.5224 4.5794 -175.8385 177.2176 -3.2003 4.5822 -175.8381 177.2193 -3.2009 -1.2718 177.5253 -173.2741 5.523 -3.9787 177.2323 176.4593 -2.3297 -3.9787 176.4568 177.2341 -2.3304 5.071 -175.6509 178.0695 -2.6524 -1.3686 176.3998 -173.7291 4.0393 5.0702 -175.6506 178.0696 -2.6512 -1.3708 176.4001 -173.7326 4.0383 -0.5855 178.9174 -179.8286 -0.3257 -0.5844 178.9179 -179.8287 -0.3264 -4.1616 175.2701 178.1076 -2.4607 -4.1602 175.2727 178.1066 -2.4605 -0.6773 178.9208 179.8941 -0.5078 -0.6769 178.9224 179.8933 -0.5074 0.9985 -178.6003 -178.5001 1.9012 0.999 -178.601 -178.499</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.6477"
                                 y3="1.5227"
                                 z3="-1.9798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="0.5119"
                                 y3="1.5221"
                                 z3="-3.2662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="-0.5115"
                                 y3="1.5238"
                                 z3="3.2660">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a4"
                                 x3="2.6480"
                                 y3="1.5230"
                                 z3="1.9794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a5"
                                 x3="5.0185"
                                 y3="2.5027"
                                 z3="0.3924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a6"
                                 x3="-5.0182"
                                 y3="2.5029"
                                 z3="-0.3925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a7"
                                 x3="1.3460"
                                 y3="-1.0708"
                                 z3="-1.9785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a8"
                                 x3="-1.3461"
                                 y3="-1.0708"
                                 z3="1.9785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a9"
                                 x3="3.3080"
                                 y3="-3.6963"
                                 z3="-1.2057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a10"
                                 x3="-3.3084"
                                 y3="-3.6962"
                                 z3="1.2061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a11"
                                 x3="-7.0621"
                                 y3="-0.0453"
                                 z3="-1.2132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a12"
                                 x3="7.0619"
                                 y3="-0.0455"
                                 z3="1.2134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a13"
                                 x3="-6.1846"
                                 y3="-3.1610"
                                 z3="-0.3999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a14"
                                 x3="6.1842"
                                 y3="-3.1613"
                                 z3="0.4004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.5579"
                                 y3="1.5226"
                                 z3="-1.0417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.5577"
                                 y3="1.5226"
                                 z3="1.0415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.2919"
                                 y3="1.5225"
                                 z3="0.5258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.2920"
                                 y3="1.5227"
                                 z3="-0.5261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.1906"
                                 y3="1.5226"
                                 z3="-1.3820">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.1015"
                                 y3="1.5225"
                                 z3="-0.8560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.1016"
                                 y3="1.5229"
                                 z3="0.8558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.1904"
                                 y3="1.5229"
                                 z3="1.3817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.3801"
                                 y3="0.4609"
                                 z3="-0.7145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.3801"
                                 y3="0.4609"
                                 z3="0.7144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.5803"
                                 y3="0.6895"
                                 z3="-0.0416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.5804"
                                 y3="0.6896"
                                 z3="0.0417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.0087"
                                 y3="-0.8396"
                                 z3="-1.0560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.0087"
                                 y3="-0.8396"
                                 z3="1.0560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.8379"
                                 y3="-1.9115"
                                 z3="-0.7251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.8381"
                                 y3="-1.9115"
                                 z3="0.7253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.4096"
                                 y3="-0.3823"
                                 z3="0.2893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.4097"
                                 y3="-0.3822"
                                 z3="-0.2891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="5.0384"
                                 y3="-1.6828"
                                 z3="-0.0525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-5.0386"
                                 y3="-1.6826"
                                 z3="0.0527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 18 Br 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1366.8474000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18Br14O2/c19-1-3(21)7(25)15(8(26)4(1)22)33-17-11(29)13(31)18(14(32)12(17)30)34-16-9(27)5(23)2(20)6(24)10(16)28">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,29,31,30,32,27,25,28,26,19,21,20,22,23,24,18,17,14,13,9,12,10,11,7,5,8,6,2,4,1,3,15,16/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34BrBrBrBrBrBrBrBrBrBrBrBrBrBrOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3/rB:;;;;;;;;;;;;;;;s16;s15;s2s18;s1s17s19;s4s18;s3s17s21;s15;s16;s5s23;s6s24;s7s23;s8s24;s9s27;s10s28;s12s25;s11s26;s14s29s31;s13s30s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 3.411436 0.000000 5.664077 6.611882 0.000000 6.612088 5.663854 3.411419 0.000000 8.084451 5.886966 6.308464 3.016231 0.000000 3.016552 6.308893 5.886731 8.084351 10.067344 0.000000 4.761920 3.012810 6.138977 4.907950 5.646089 7.469255 0.000000 4.908008 6.138581 3.014326 4.762419 7.469521 5.645998 4.785943 0.000000 7.956604 6.268615 7.863468 6.149923 6.626261 10.412348 3.367479 6.220372 0.000000 6.150073 7.863003 6.270107 7.957182 10.412768 6.626295 6.220759 3.367484 7.042267 0.000000 4.746918 8.002314 8.089232 10.341098 12.450347 3.368145 8.504909 6.626557 10.994036 5.768219 0.000000 10.340798 8.088676 8.002016 4.746521 3.367914 12.449983 6.626536 8.504768 5.768202 10.994125 14.330937 0.000000 6.078058 8.659689 8.220112 10.276952 12.578342 5.782759 7.973133 5.782457 9.541767 3.337394 3.337521 13.703242 0.000000 10.276559 8.219074 8.659921 6.077879 5.782717 12.577981 5.782520 7.972829 3.337410 9.541736 13.703198 3.337594 12.394664 0.000000 5.289452 3.022336 5.289376 3.022443 3.011941 7.666795 3.011979 5.575711 5.275079 8.167126 9.748442 5.275455 9.938779 6.096608 0.000000 3.022640 5.289492 3.022472 5.289515 7.666859 3.011877 5.575392 3.011921 8.166594 5.275085 5.275566 9.748087 6.096568 9.938347 5.523503 0.000000 2.848899 4.199162 2.849162 4.199496 6.387467 3.961032 4.467129 2.972958 7.168894 5.635948 6.227144 8.527449 6.835979 8.823025 4.156683 1.366820 0.000000 4.199343 2.848983 4.199123 2.848906 3.961167 6.387274 2.972982 4.467531 5.635962 7.169457 8.527703 6.227107 8.823407 6.836072 1.366875 4.156628 2.789809 0.000000 2.900571 1.911398 4.700729 4.163871 5.236192 5.391817 2.901118 4.514436 6.081627 6.795376 7.422160 7.510646 7.971437 7.812753 2.391634 3.664220 2.416093 1.394864 0.000000 1.911455 2.900366 4.164011 4.700877 6.322475 4.064057 3.738378 3.849601 6.841188 6.029718 6.173681 8.566338 6.926839 8.752025 3.664109 2.391866 1.394856 2.416128 1.395062 0.000000 4.700838 4.163968 2.900199 1.911499 4.064093 6.322231 3.849710 3.738846 6.029762 6.841770 8.566563 6.173567 8.752395 6.926900 2.391927 3.664009 2.416142 1.394955 2.416127 2.789966 0.000000 4.163893 4.700660 1.911463 2.900648 5.391787 5.236014 4.514283 2.901567 6.795108 6.082086 7.510860 7.421864 7.813031 7.971211 3.664153 2.391620 1.394943 2.416032 2.789838 2.416072 1.394932 0.000000 6.250022 3.982950 5.667335 2.986825 2.842275 8.648982 2.842774 5.651134 4.186740 8.105937 10.466350 4.186752 10.232332 4.714479 1.382129 6.282373 4.949032 2.350122 3.427196 4.607793 2.963992 4.274385 0.000000 2.987063 5.667361 3.983627 6.250302 8.649226 2.842246 5.651003 2.842747 8.105540 4.186692 4.186765 10.466174 4.714345 10.232046 6.282590 1.382224 2.350137 4.949220 4.274576 2.963979 4.607979 3.427436 6.909563 0.000000 7.529597 5.257675 6.128842 2.917695 1.915220 9.774597 4.160641 6.503974 4.712655 9.111680 11.724251 2.876385 11.438435 4.194821 2.405069 7.267613 5.958067 3.426643 4.664782 5.799999 3.687985 5.047764 1.394823 7.999485 0.000000 2.918192 6.129174 5.258132 7.529874 9.774927 1.915269 6.504032 4.160637 9.111475 4.712648 2.876402 11.724180 4.194710 11.438300 7.267941 2.405162 3.426705 5.958316 5.048094 3.688134 5.800196 4.664985 7.999606 1.394829 9.161079 0.000000 6.199091 4.086150 6.054515 3.863371 4.160304 8.720302 1.915471 5.312808 2.876235 7.292668 10.103298 4.712664 9.504532 4.194662 2.404873 6.400336 5.155266 2.967880 3.691606 4.744814 3.587954 4.664550 1.394941 6.755915 2.416005 7.819069 0.000000 3.863530 6.054227 4.087269 6.199419 8.720509 4.160354 5.312726 1.915385 7.292237 2.876198 4.712773 10.103086 4.194626 9.504184 6.400576 2.404912 2.967833 5.155533 4.664692 3.587851 4.745108 3.691924 6.755941 1.394966 7.818938 2.416091 6.377276 0.000000 7.445200 5.413786 6.829894 4.530560 4.704018 9.900912 2.913306 5.906783 1.922832 7.614742 11.069370 4.199275 10.105321 2.886845 3.678543 7.471119 6.298568 4.279595 5.052461 6.017239 4.667085 5.697448 2.416190 7.733044 2.789898 8.844291 1.395004 7.155223 0.000000 4.530822 6.829655 5.415045 7.445673 9.901280 4.704151 5.906962 2.913306 7.614527 1.922734 4.199364 11.069336 2.886761 10.105150 7.471556 3.678648 4.279637 6.299020 5.697735 4.667102 6.017705 5.052888 7.733286 2.416229 8.844365 2.789989 7.155464 1.395076 7.811827 0.000000 8.584749 6.344745 6.895896 3.756733 2.913214 10.841044 4.704232 6.997636 4.199327 9.371552 12.566399 1.922886 11.942430 2.887073 3.678641 8.226319 6.970961 4.609613 5.801711 6.880000 4.744425 6.015241 2.416086 8.840278 1.394987 10.050392 2.789852 8.465502 2.416133 9.383416 0.000000 3.757094 6.896001 6.345387 8.585011 10.841330 2.913377 6.997694 4.704150 9.371324 4.199248 1.922989 12.566291 2.886949 11.942250 8.226623 3.678677 4.609579 6.971198 6.015484 4.744454 6.880206 5.801902 8.840383 2.416010 10.050368 1.394963 8.465625 2.789858 9.383334 2.416132 10.834750 0.000000 8.547856 6.410028 7.217764 4.485508 4.209126 10.898206 4.209256 6.727655 2.894536 8.677956 12.265836 2.894444 11.325259 1.924562 4.172048 8.316980 7.119064 4.953286 5.961822 6.972656 5.157511 6.298713 2.789920 8.720936 2.416150 9.907496 2.416129 8.166736 1.394953 8.913447 1.394961 10.531398 0.000000 4.485689 7.217565 6.411001 8.548208 10.898504 4.209160 6.727792 4.209223 8.677804 2.894565 2.894444 12.265783 1.924534 11.325135 8.317321 4.172038 4.953206 7.119372 6.298905 5.157437 6.972966 5.962090 8.721106 2.789814 9.907522 2.416071 8.166940 2.416144 8.913452 1.394986 10.531460 1.394841 10.077549 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0531763 0.0183280 0.0168096</array>
                  </module>
               </module>
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                             rows="354">1.21893 0.78483 1.06826 1.35513 1.22697 0.25123 0.52958 0.36746 -0.00506 0.00990 0.00365 1.21663 0.77996 1.38092 1.35857 0.90180 0.47960 0.52512 0.13095 0.01431 0.00774 0.01129 1.21663 0.78001 1.38095 1.35856 0.90178 0.47962 0.52513 0.13098 0.01432 0.00776 0.01129 1.21894 0.78481 1.06816 1.35513 1.22706 0.25116 0.52957 0.36753 -0.00507 0.00989 0.00365 1.21701 0.77978 1.36275 0.93917 1.33754 0.47352 0.16024 0.50398 0.01691 0.00796 0.01083 1.21702 0.77979 1.36282 0.93912 1.33753 0.47358 0.16023 0.50397 0.01691 0.00795 0.01083 1.21937 0.78126 1.01441 1.39135 1.24196 0.22834 0.48929 0.43217 0.00278 -0.01836 -0.00072 1.21935 0.78132 1.01444 1.39133 1.24197 0.22829 0.48920 0.43211 0.00279 -0.01832 -0.00070 1.21645 0.79434 1.34890 0.96357 1.33433 0.48401 0.18356 0.50372 0.00142 0.00841 0.01078 1.21645 0.79436 1.34893 0.96359 1.33430 0.48399 0.18355 0.50367 0.00142 0.00841 0.01078 1.21649 0.79620 1.01547 1.38197 1.25039 0.23907 0.49057 0.44141 0.01041 0.00825 0.01376 1.21649 0.79621 1.01549 1.38198 1.25038 0.23905 0.49054 0.44138 0.01041 0.00825 0.01376 1.21657 0.79556 1.20917 1.09787 1.33874 0.37944 0.28762 0.50700 0.00999 0.00151 0.01337 1.21657 0.79556 1.20923 1.09784 1.33871 0.37949 0.28760 0.50697 0.01000 0.00152 0.01337 1.13216 0.85948 0.93476 0.89946 1.03439 1.16896 1.28927 0.16639 0.33783 0.40967 1.13216 0.85948 0.93476 0.89947 1.03437 1.16895 1.28927 0.16635 0.33787 0.40964 1.17426 0.81387 0.76220 0.24206 0.79977 0.87632 0.91806 -0.02234 0.17178 -0.34685 1.17426 0.81387 0.76219 0.24211 0.79974 0.87633 0.91804 -0.02223 0.17180 -0.34715 1.17439 0.81380 0.72946 0.72532 0.92938 0.84622 0.80120 0.18491 0.29123 -0.01328 1.17435 0.81384 0.72948 0.73907 0.85288 0.85971 0.87620 0.07119 0.25167 0.02744 1.17435 0.81384 0.72949 0.73898 0.85291 0.85970 0.87617 0.07100 0.25165 0.02759 1.17439 0.81380 0.72946 0.72543 0.92940 0.84621 0.80118 0.18467 0.29118 -0.01331 1.17429 0.81388 0.76310 0.23221 0.87440 0.83485 0.87449 -0.14306 -0.07649 0.07448 1.17429 0.81388 0.76310 0.23230 0.87437 0.83481 0.87449 -0.14320 -0.07650 0.07445 1.17439 0.81383 0.73075 0.70580 0.90422 0.81824 0.85376 0.13856 0.02732 0.25798 1.17439 0.81383 0.73075 0.70584 0.90422 0.81824 0.85375 0.13858 0.02725 0.25793 1.17437 0.81383 0.73197 0.71116 0.81899 0.92428 0.84121 0.06665 0.07563 0.18920 1.17437 0.81383 0.73196 0.71122 0.81899 0.92426 0.84121 0.06665 0.07577 0.18918 1.17439 0.81389 0.73177 0.70891 0.89855 0.81827 0.85719 0.00804 -0.02318 0.17761 1.17439 0.81389 0.73176 0.70894 0.89855 0.81828 0.85718 0.00814 -0.02316 0.17765 1.17438 0.81392 0.73111 0.71072 0.81579 0.92043 0.84081 0.02995 -0.05565 0.17320 1.17438 0.81392 0.73111 0.71068 0.81579 0.92046 0.84082 0.02999 -0.05579 0.17320 1.17438 0.81391 0.73014 0.72975 0.86390 0.84964 0.86245 0.02837 -0.02357 0.17738 1.17438 0.81391 0.73014 0.72972 0.86389 0.84970 0.86247 0.02834 -0.02372 0.17740</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0004 -0.7653 0.0004</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.7653</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-316.3579 -317.9689 -317.9112</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0034 9.0016 0.0004</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.0548 -0.5562 -0.4985 0.0034 9.0016 0.0004</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0173 101.3639 -0.0095 -0.0144 34.0131 0.0102 0.0062 44.8483 0.0183 13.0981</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-31464.8894 -7482.9819 -4467.4757 0.1020 14.8401 0.0335 -0.0951 -531.8630 0.0649 -6439.5720 -6083.6468 -2116.6246 -0.0622 -95.0939 -0.0129</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="-2.498854"
                                 y3="1.206111"
                                 z3="-2.236968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="0.765194"
                                 y3="1.029103"
                                 z3="-3.260341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="-0.765187"
                                 y3="1.030434"
                                 z3="3.260235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a4"
                                 x3="2.498834"
                                 y3="1.20699"
                                 z3="2.236808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a5"
                                 x3="4.947738"
                                 y3="2.898599"
                                 z3="-0.661751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a6"
                                 x3="-4.947824"
                                 y3="2.898973"
                                 z3="0.661462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a7"
                                 x3="2.051973"
                                 y3="-2.073147"
                                 z3="-0.812483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a8"
                                 x3="-2.051891"
                                 y3="-2.072644"
                                 z3="0.812575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a9"
                                 x3="4.825616"
                                 y3="-3.766744"
                                 z3="0.113581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a10"
                                 x3="-4.825567"
                                 y3="-3.766451"
                                 z3="-0.11322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a11"
                                 x3="-7.831031"
                                 y3="1.236889"
                                 z3="-0.067248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a12"
                                 x3="7.830972"
                                 y3="1.236665"
                                 z3="0.067182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a13"
                                 x3="-7.733407"
                                 y3="-2.107115"
                                 z3="-0.532854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a14"
                                 x3="7.733424"
                                 y3="-2.107296"
                                 z3="0.533134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.647408"
                                 y3="1.065908"
                                 z3="-0.965067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.647417"
                                 y3="1.066324"
                                 z3="0.964921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.347455"
                                 y3="0.997217"
                                 z3="0.434685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.347452"
                                 y3="0.997019"
                                 z3="-0.434785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.292058"
                                 y3="1.031198"
                                 z3="-1.384529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.053947"
                                 y3="1.056388"
                                 z3="-0.952977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.053944"
                                 y3="1.056735"
                                 z3="0.95286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.292061"
                                 y3="1.031737"
                                 z3="1.384419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.741974"
                                 y3="0.282839"
                                 z3="-0.563459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.741999"
                                 y3="0.283223"
                                 z3="0.563422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.973539"
                                 y3="0.978058"
                                 z3="-0.42835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.973579"
                                 y3="0.978407"
                                 z3="0.428257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.708071"
                                 y3="-1.129889"
                                 z3="-0.443433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.708062"
                                 y3="-1.129512"
                                 z3="0.443537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.89011"
                                 y3="-1.838565"
                                 z3="-0.103411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.890093"
                                 y3="-1.838254"
                                 z3="0.103617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.159335"
                                 y3="0.270466"
                                 z3="-0.118431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.159366"
                                 y3="0.270752"
                                 z3="0.118445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="6.116957"
                                 y3="-1.140293"
                                 z3="0.065227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-6.116959"
                                 y3="-1.140026"
                                 z3="-0.065062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 18 Br 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1366.8474000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18Br14O2/c19-1-3(21)7(25)15(8(26)4(1)22)33-17-11(29)13(31)18(14(32)12(17)30)34-16-9(27)5(23)2(20)6(24)10(16)28">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,29,31,30,32,27,25,28,26,19,21,20,22,23,24,18,17,14,13,9,12,10,11,7,5,8,6,2,4,1,3,15,16/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34BrBrBrBrBrBrBrBrBrBrBrBrBrBrOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3/rB:;;;;;;;;;;;;;;;s16;s15;s2s18;s1s17s19;s4s18;s3s17s21;s15;s16;s5s23;s6s24;s7s23;s8s24;s9s27;s10s28;s12s25;s11s26;s14s29s31;s13s30s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 3.425294 0.000000 5.766776 6.697760 0.000000 6.707575 5.766784 3.425261 0.000000 7.797280 5.267007 7.177014 4.154553 0.000000 4.155013 7.177432 5.266831 7.797259 9.983639 0.000000 5.787290 4.155931 5.844282 4.500795 5.755556 8.711581 0.000000 4.499969 5.843411 4.156409 5.787360 8.711011 5.755540 4.413900 0.000000 9.159817 7.132358 8.010707 5.887278 6.711397 11.842808 3.379196 7.117491 0.000000 5.886447 8.009888 7.132810 9.159945 11.842350 6.711405 7.117359 3.379253 9.653847 0.000000 5.756800 9.172465 7.812869 10.583747 12.900065 3.406821 10.449186 6.717556 13.611017 5.836809 0.000000 10.583731 7.812856 9.172354 5.756722 3.406818 12.900158 6.717551 10.448834 5.836816 13.610720 15.662581 0.000000 6.425108 9.460511 8.531577 11.106443 13.633973 5.852075 9.789434 5.838749 12.684688 3.374170 3.377673 15.930813 0.000000 11.106379 8.531334 9.460910 6.425568 5.852075 13.634267 5.838727 9.789365 3.374187 12.684589 15.930985 3.377677 15.503521 0.000000 5.302962 2.968563 5.431413 3.208424 2.956734 7.980807 3.198670 5.924013 5.409492 8.939949 10.518223 5.288103 10.863526 6.179109 0.000000 3.208381 5.431404 2.968593 5.302961 7.980582 2.956782 5.924501 3.198590 8.940333 5.409476 5.288130 10.518156 6.179104 10.863708 5.635604 0.000000 2.916691 4.256469 2.885112 4.252716 6.666850 4.078083 4.747492 3.172236 7.804181 5.923681 6.507391 9.188902 7.166128 9.597398 4.233551 1.405641 0.000000 4.252724 2.885104 4.256470 2.916707 4.077938 6.667060 3.172526 4.747028 5.923830 7.803858 9.188971 6.507337 9.597253 7.166189 1.405642 4.233552 2.831696 0.000000 2.923429 1.934563 4.763570 4.244390 5.068033 5.927143 3.614069 4.467124 6.768880 7.129077 8.231775 7.680164 8.659240 8.300693 2.392661 3.763198 2.449224 1.420225 0.000000 1.938764 2.938358 4.223176 4.776994 6.284806 4.600415 4.411402 3.728794 7.679154 6.179812 6.837102 8.945112 7.402664 9.457024 3.701387 2.493508 1.419597 2.457390 1.413719 0.000000 4.776996 4.223174 2.938352 1.938765 4.600115 6.284900 3.729431 4.411225 6.180279 7.679082 8.945159 6.837025 9.456999 7.402885 2.493523 3.701393 2.457390 1.419602 2.458558 2.841728 0.000000 4.244383 4.763569 1.934564 2.923419 5.926844 5.068074 4.467793 3.614026 7.129591 6.768914 7.680202 8.231693 8.300720 8.659481 3.763207 2.392672 1.420226 2.449227 2.829888 2.458556 1.413718 0.000000 6.526944 4.085498 5.957687 3.200148 2.881966 9.157356 2.910117 6.403955 4.246385 9.486949 11.622860 4.245869 11.721654 4.779847 1.404479 6.616201 5.235352 2.502068 3.624378 4.873495 3.181767 4.541862 0.000000 3.199893 5.957541 4.085649 6.526987 9.157116 2.881974 6.404350 2.910095 9.487287 4.246389 4.245870 11.622778 4.779840 11.721809 6.616146 1.404477 2.502039 5.235306 4.541761 3.181646 4.873505 3.624414 7.568336 0.000000 7.691539 5.072765 6.822125 3.644124 1.934843 10.164204 4.241810 7.759082 4.777941 10.891838 12.812276 2.911590 13.076532 4.249803 2.388863 7.747772 6.379668 3.626142 4.778427 6.050782 4.156580 5.569161 1.420682 8.799262 0.000000 3.644110 6.822158 5.072806 7.691558 10.164044 1.934844 7.759497 4.241801 10.892186 4.777947 2.911593 12.812244 4.249803 13.076715 7.747803 2.388884 3.626178 6.379704 5.569193 4.156610 6.050816 4.778462 8.799328 1.420683 9.983934 0.000000 6.870196 4.610503 6.196305 3.755922 4.220564 9.611298 1.941286 5.970218 2.917563 8.937755 11.785331 4.781174 11.483483 4.255875 2.493719 6.870156 5.554639 3.177473 4.150314 5.264623 3.711516 4.900482 1.418223 7.649456 2.458675 8.976402 0.000000 3.755319 6.195834 4.610821 6.870272 9.610943 4.220568 5.970430 1.941286 8.937983 2.917574 4.781174 11.785150 4.255872 11.483540 6.869937 2.493693 3.177345 5.554441 4.900148 3.711164 5.264579 4.150340 7.649301 1.418219 8.976204 2.458677 7.468986 0.000000 8.271572 5.933351 7.178277 4.524404 4.770303 10.945969 2.934762 7.006083 1.941422 9.905110 13.087672 4.258499 12.633674 2.926062 3.769367 8.148253 6.873022 4.549809 5.569460 6.665908 4.920837 6.107959 2.455650 8.914031 2.836532 10.271824 1.419525 8.644679 0.000000 4.523772 7.177759 5.933671 8.271654 10.945615 4.770309 7.006189 2.934783 9.905260 1.941423 4.258500 13.087473 2.926058 12.633686 8.148016 3.769352 4.549702 6.872817 6.107620 4.920504 6.665865 5.569488 8.913843 2.455648 10.271603 2.836537 8.644620 1.419527 9.782393 0.000000 8.962581 6.288392 7.742218 4.452358 2.944528 11.440553 4.779607 8.589596 4.258134 11.703195 14.023799 1.939682 14.100812 2.925072 3.699074 8.908755 7.562142 4.876696 6.050343 7.303805 5.275500 6.667728 2.458015 9.924791 1.415220 11.168787 2.841710 9.982047 2.461538 11.251038 0.000000 4.452214 7.742146 6.288491 8.962614 11.440369 2.944529 8.589912 4.779610 11.703471 4.258133 1.939682 14.023737 2.925072 14.100946 8.908734 3.699087 4.876704 7.562133 6.667689 5.275459 7.303825 6.050377 9.924801 2.458013 11.168744 1.415221 9.982175 2.841710 11.251194 2.461541 12.320978 0.000000 9.221600 6.663861 7.892024 4.828697 4.267109 11.794089 4.262004 8.255779 2.927139 11.254659 14.149732 2.930492 13.896943 1.940875 4.238702 9.082558 7.773217 5.250360 6.383307 7.568620 5.590074 6.894453 2.839207 9.973645 2.457323 11.296932 2.462026 9.832305 1.421680 11.029223 1.423295 12.357264 0.000000 4.828272 7.891702 6.664079 9.221658 11.793814 4.267110 8.255955 4.262018 11.254844 2.927135 2.930491 14.149591 1.940875 13.896997 9.082416 4.238698 5.250307 7.773100 6.894251 5.589876 7.568604 6.383336 9.973539 2.839202 11.296787 2.457324 9.832318 2.462024 11.029278 1.421680 12.357172 1.423295 12.234609 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0584913 0.0143789 0.0132377</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= 344 344 344 344 344 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 18145 NPrTT= 83125 LenC2= 15778 LenP2D= 47173.</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= 354 RedAO= T EigKep= 2.65D-04 NBF= 354</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354</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= 340 340 340 340 340 MxSgAt= 34 MxSgA2= 34.</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">-1021.97966076343</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1022.02255745169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042896688266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1022.22652420586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.203966754172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1022.27551797980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048993773939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1022.29306063321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017542653407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1022.29446296928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001402336065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1022.29483039556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000367426283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1022.29483629540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005899837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1022.29483781184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001516444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1022.29483800769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000195854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1022.29483801564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1022.29483801938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1022.29483801936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1022.29483801945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1022.29483801939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1022.29483802</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">8.958919426779e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.026589779359e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.249206486951e+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">IVT=      398814 IEndB=      398814 NGot=   939524096 MDV=   939267593</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939267593 LenY=   939141836</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.76771625e-04 -3.01075129e-01 1.56213807e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">35 35 35 35 35 35 35 35 35 35 35 35 35 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022179493 -0.002017937 -0.030464604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007028442 0.024690867 -0.018503353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006969947 0.024570071 0.018421294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022232247 -0.001998744 0.030486449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023926094 0.014544316 -0.013646117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023914684 0.014514577 0.013637428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006775326 -0.037837365 0.000745920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006706506 -0.037734699 -0.000676019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002103038 -0.007151763 -0.002066399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002106031 -0.007176326 0.002071455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006474290 0.001400028 -0.004058424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006501499 0.001399521 0.004074017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004582406 -0.005881714 -0.001913884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004572421 -0.005866354 0.001908544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018671826 0.018028668 -0.019004574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018738807 0.017979773 0.018999467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013482242 0.001965574 -0.008058299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013424115 0.001944617 0.008127600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004342714 0.011390667 -0.012189916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000552047 0.001959850 -0.012753748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000462928 0.001947676 0.012645327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004252319 0.011403601 0.012234466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002976307 -0.007860275 -0.001499404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002938502 -0.007823142 0.001517821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010562353 0.012810461 -0.005910785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010501742 0.012842584 0.005900040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009057289 -0.004737580 -0.003624692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008987713 -0.004746732 0.003607726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006883980 -0.015386303 -0.005004481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006906877 -0.015296538 0.004997075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014258105 0.009001902 0.004911970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014323855 0.009091152 -0.004956182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009906457 -0.014937313 0.004137870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009871514 -0.015033120 -0.004093589</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.037837365</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012719431</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">-1022.40669191540</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1022.40671227895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020363551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1022.40671185194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000427008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1022.40671254784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000695898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1022.40671257562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1022.40671258336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1022.40671258380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1022.40671258389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1022.40671258382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000067</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">-1022.40671258</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.938601898095e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.753627843456e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.114255888826e+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">IVT=      398814 IEndB=      398814 NGot=   939524096 MDV=   939267593</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939267593 LenY=   939141836</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">Fock matrices will be formed incrementally for  20 cycles.</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="354">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354</array>
                     <array dataType="xsd:string" dictRef="x:label" size="354">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="354">-18.853752 -18.853747 -10.034174 -10.034173 -10.032386 -10.032358 -10.013446 -10.013445 -10.012166 -10.012165 -10.011748 -10.011747 -10.011725 -10.011724 -10.010348 -10.010324 -10.007094 -10.007093 -10.007018 -10.006997 -1.041551 -1.040802 -0.873456 -0.869456 -0.859423 -0.820736 -0.820005 -0.819994 -0.810427 -0.806198 -0.789851 -0.782668 -0.779731 -0.779583 -0.770462 -0.769662 -0.764752 -0.761375 -0.760466 -0.732676 -0.710417 -0.692273 -0.691564 -0.691494 -0.683659 -0.639970 -0.601299 -0.590642 -0.586096 -0.585930 -0.566397 -0.538063 -0.525868 -0.514402 -0.507798 -0.507075 -0.466430 -0.463814 -0.441288 -0.428256 -0.426289 -0.424489 -0.423917 -0.420684 -0.419127 -0.416769 -0.416734 -0.416052 -0.399960 -0.390539 -0.387053 -0.385260 -0.376633 -0.371836 -0.361762 -0.361674 -0.351434 -0.348369 -0.343692 -0.341916 -0.321347 -0.315040 -0.307687 -0.306575 -0.303077 -0.302219 -0.301498 -0.296705 -0.295328 -0.294810 -0.292052 -0.291205 -0.285525 -0.285508 -0.282567 -0.281463 -0.276765 -0.275293 -0.273140 -0.269844 -0.265759 -0.264807 -0.260666 -0.247089 -0.247062 -0.241245 -0.240999 -0.240521 -0.239766 -0.237961 -0.229469 -0.132145 -0.127768 -0.119263 -0.095398 -0.093325 -0.092065 -0.091045 -0.089498 -0.085133 -0.081065 -0.080306 -0.079019 -0.068992 -0.067650 -0.063829 -0.047626 -0.047019 -0.032004 -0.029243 -0.028634 0.003435 0.009663 0.012136 0.012191 0.017394 0.024191 0.024735 0.025331 0.028722 0.031135 0.032940 0.034326 0.036787 0.038620 0.039044 0.040107 0.041482 0.043949 0.046176 0.049117 0.049866 0.057282 0.057587 0.057656 0.061027 0.062078 0.065144 0.066179 0.069836 0.073424 0.074396 0.076360 0.079937 0.080010 0.083381 0.088033 0.090852 0.093153 0.099203 0.103226 0.104944 0.106572 0.108302 0.112569 0.113829 0.122100 0.131867 0.151976 0.152455 0.182720 0.184992 0.192659 0.196731 0.200706 0.205103 0.209031 0.214389 0.225050 0.234510 0.237365 0.251060 0.271737 0.287551 0.297319 0.299162 0.306677 0.311525 0.320147 0.321267 0.328249 0.328281 0.331512 0.331545 0.334285 0.338337 0.339711 0.342852 0.342966 0.348321 0.349643 0.353971 0.354569 0.355861 0.356251 0.357376 0.360504 0.361926 0.362613 0.363314 0.365467 0.366230 0.370513 0.370715 0.371275 0.373769 0.375818 0.376407 0.377760 0.382829 0.386564 0.388298 0.394323 0.398441 0.405771 0.409789 0.411196 0.415148 0.416362 0.426061 0.426974 0.433525 0.436692 0.443410 0.445346 0.448688 0.449433 0.452241 0.454679 0.457513 0.458966 0.465392 0.470144 0.475992 0.476048 0.479407 0.483064 0.483297 0.486740 0.487789 0.490518 0.492999 0.497995 0.499591 0.505670 0.511388 0.512826 0.525330 0.527430 0.539083 0.540798 0.542064 0.544697 0.546243 0.564129 0.565368 0.576327 0.581741 0.585820 0.630735 0.649458 0.666043 0.667354 0.692622 0.712087 0.716376 0.726681 0.743947 0.759193 0.775125 0.782358 0.783254 0.810843 0.812495 0.860440 0.879093 0.889412 0.915452 0.927179 0.931011 0.940667 0.953121 0.957315 0.979577 0.980055 1.009164 1.024177 1.027097 1.052259 1.054635 1.072931 1.088477 1.101446 1.122810 1.129430 1.152636 1.183187 1.246158 1.743178 1.784744 6.034243 6.669652 7.712274 8.005137 8.070954 8.242419 8.634766 8.639794 8.969365 9.168710 9.270340 9.377738 9.512927 9.534325 22.208437 22.226540 22.237306 22.490466 22.492347 22.492841 22.502894 22.505052 22.531382 22.597032 22.603394 22.604631 22.610890 22.627002 22.667485 22.759992 22.766970 22.779852 41.525847 41.540163</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="354">29.114805 29.114881 15.956520 15.956531 15.954844 15.957941 15.956955 15.957072 15.956780 15.956949 15.956509 15.956523 15.956574 15.956616 15.954710 15.957400 15.955742 15.955829 15.954512 15.956935 2.530637 2.545325 1.361377 1.327295 1.364313 0.909473 0.899349 0.902924 1.056636 0.953261 0.894976 0.655626 0.649965 0.653657 0.687919 0.670059 0.713517 0.719822 0.761515 1.307897 1.473138 1.356090 1.349757 1.353971 1.612689 1.731897 1.743174 1.463473 1.472402 1.468086 1.586118 1.634631 1.452353 1.385956 1.312984 1.328362 1.067009 1.104658 1.289427 1.154234 1.183187 1.100336 1.114985 1.104586 1.222858 1.057196 1.060406 1.055284 1.552183 1.278789 1.170818 1.164002 1.177075 1.359829 1.339906 1.362705 0.836737 0.945656 0.894462 1.450679 1.184901 1.284535 0.919379 0.742139 0.732072 0.828612 0.751243 0.803831 0.762014 0.807916 0.757392 0.750333 0.752355 0.749507 0.773865 0.777942 0.888363 0.825960 0.818830 0.796612 0.801274 0.842228 0.879937 0.845510 0.836260 1.075743 1.134319 1.080498 1.168607 1.252074 1.523587 1.373904 1.353723 1.451094 1.521215 1.509886 1.546163 1.598664 1.543340 1.504923 1.439373 1.432896 1.678881 1.550206 1.546332 1.583501 1.677703 1.651923 1.461296 1.447401 1.498265 0.337533 0.285841 0.274178 0.327795 0.297445 0.400624 0.786620 0.308218 1.613254 0.539373 0.603538 1.440115 0.969487 0.356955 0.859208 0.900845 1.758539 0.487952 0.337547 0.355493 0.617232 0.222378 0.424324 0.252846 0.363473 0.804943 0.338754 0.878613 0.257090 0.295550 0.276438 0.645748 0.345086 0.529802 0.351677 0.344213 0.512512 0.597338 0.380842 0.312205 0.375261 0.392159 0.318308 0.338597 0.366344 0.383482 0.417859 2.456733 2.560492 1.420461 1.574042 1.455665 1.639149 1.690744 1.176503 1.350258 1.250446 1.425534 1.632742 1.477074 1.747184 1.325667 1.597071 1.367606 1.500230 1.678597 1.468694 1.482980 1.592361 1.286391 1.369641 1.331773 1.255289 1.241873 1.662506 1.528745 1.472639 1.662512 1.602288 1.641730 1.577623 1.676076 1.712974 1.946655 1.533263 1.492121 1.389562 1.657922 1.414336 1.500486 1.655817 1.559596 1.307737 1.889918 1.579669 1.683711 1.338909 1.929193 1.779928 1.817101 1.219080 1.644412 1.503901 1.175206 1.262491 1.310702 1.495262 1.484736 1.475119 1.285836 1.384356 1.433462 1.306403 1.266896 1.585944 1.328586 1.335588 1.602995 1.403590 1.158585 1.273741 1.794298 1.449624 1.380820 1.551361 1.257611 1.434391 1.754406 1.308763 2.029568 1.533643 2.554142 2.390550 1.343439 1.377382 1.604364 1.462357 1.812977 1.705032 2.290569 2.197840 1.868119 2.075645 1.915506 1.918625 1.807720 1.503947 1.837272 1.735115 2.001261 1.933556 2.083692 2.089393 2.014194 1.994914 2.015829 2.248577 2.200404 2.168568 2.010574 1.940892 1.974467 1.996884 2.337475 1.978920 2.253173 2.389958 2.618309 2.383441 2.720539 2.821614 2.801018 2.714989 2.952649 2.987651 3.022611 2.984541 3.087559 3.035329 3.071925 3.140735 3.164400 3.149070 3.145298 3.139818 3.274653 3.414772 5.496017 5.529109 3.022381 3.164724 3.455451 3.518337 3.520570 3.572339 3.655490 3.658354 3.742198 3.785371 3.864570 3.846350 3.916753 3.920939 57.380776 57.396591 57.402163 57.401694 57.401709 57.401627 57.399783 57.396780 57.395436 57.381261 57.379037 57.377238 57.374974 57.374919 57.373933 57.357194 57.350806 57.350761 105.840856 105.839077</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.938601898095D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT14868.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-25T03:59:56.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Br Br Br Br Br Br Br Br Br Br Br Br Br Br O O C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">0.189124 0.193110 0.192955 0.189165 0.190297 0.190258 0.218153 0.218235 0.150503 0.150556 0.136012 0.136054 0.143152 0.143151 -0.232369 -0.232339 0.610872 0.611036 -0.482614 -0.395828 -0.395676 -0.482401 0.577845 0.578001 -0.424846 -0.424781 -0.347288 -0.347462 -0.165430 -0.165614 -0.154660 -0.154557 -0.206375 -0.206238</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="106">-10.03236 -10.01345 -10.01344 -10.01217 -10.01216 -10.01175 -10.01175 -10.01173 -10.01172 -10.01035 -10.01032 -10.00709 -10.00709 -10.00702 -10.00700 -1.04155 -1.04080 -0.87346 -0.86946 -0.85942 -0.82074 -0.82001 -0.81999 -0.81043 -0.80620 -0.78985 -0.78267 -0.77973 -0.77958 -0.77046 -0.76966 -0.76475 -0.76137 -0.76047 -0.73268 -0.71042 -0.69227 -0.69156 -0.69149 -0.68366 -0.63997 -0.60130 -0.59064 -0.58610 -0.58593 -0.56640 -0.53806 -0.52587 -0.51440 -0.50780 -0.50708 -0.46643 -0.46381 -0.44129 -0.42826 -0.42629 -0.42449 -0.42392 -0.42068 -0.41913 -0.41677 -0.41673 -0.41605 -0.39996 -0.39054 -0.38705 -0.38526 -0.37663 -0.37184 -0.36176 -0.36167 -0.35143 -0.34837 -0.34369 -0.34192 -0.32135 -0.31504 -0.30769 -0.30657 -0.30308 -0.30222 -0.30150 -0.29670 -0.29533 -0.29481 -0.29205 -0.29121 -0.28552 -0.28551 -0.28257 -0.28146 -0.27677 -0.27529 -0.27314 -0.26984 -0.26576 -0.26481 -0.26067 -0.24709 -0.24706 -0.24124 -0.24100 -0.24052 -0.23977 -0.23796 -0.22947</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="243">-0.13214 -0.12777 -0.11926 -0.09540 -0.09332 -0.09207 -0.09105 -0.08950 -0.08513 -0.08107 -0.08031 -0.07902 -0.06899 -0.06765 -0.06383 -0.04763 -0.04702 -0.03200 -0.02924 -0.02863 0.00343 0.00966 0.01214 0.01219 0.01739 0.02419 0.02473 0.02533 0.02872 0.03114 0.03294 0.03433 0.03679 0.03862 0.03904 0.04011 0.04148 0.04395 0.04618 0.04912 0.04987 0.05728 0.05759 0.05766 0.06103 0.06208 0.06514 0.06618 0.06984 0.07342 0.07440 0.07636 0.07994 0.08001 0.08338 0.08803 0.09085 0.09315 0.09920 0.10323 0.10494 0.10657 0.10830 0.11257 0.11383 0.12210 0.13187 0.15198 0.15245 0.18272 0.18499 0.19266 0.19673 0.20071 0.20510 0.20903 0.21439 0.22505 0.23451 0.23736 0.25106 0.27174 0.28755 0.29732 0.29916 0.30668 0.31153 0.32015 0.32127 0.32825 0.32828 0.33151 0.33154 0.33429 0.33834 0.33971 0.34285 0.34297 0.34832 0.34964 0.35397 0.35457 0.35586 0.35625 0.35738 0.36050 0.36193 0.36261 0.36331 0.36547 0.36623 0.37051 0.37072 0.37127 0.37377 0.37582 0.37641 0.37776 0.38283 0.38656 0.38830 0.39432 0.39844 0.40577 0.40979 0.41120 0.41515 0.41636 0.42606 0.42697 0.43352 0.43669 0.44341 0.44535 0.44869 0.44943 0.45224 0.45468 0.45751 0.45897 0.46539 0.47014 0.47599 0.47605 0.47941 0.48306 0.48330 0.48674 0.48779 0.49052 0.49300 0.49800 0.49959 0.50567 0.51139 0.51283 0.52533 0.52743 0.53908 0.54080 0.54206 0.54470 0.54624 0.56413 0.56537 0.57633 0.58174 0.58582 0.63074 0.64946 0.66604 0.66735 0.69262 0.71209 0.71638 0.72668 0.74395 0.75919 0.77513 0.78236 0.78325 0.81084 0.81250 0.86044 0.87909 0.88941 0.91545 0.92718 0.93101 0.94067 0.95312 0.95731 0.97958 0.98006 1.00916 1.02418 1.02710 1.05226 1.05463 1.07293 1.08848 1.10145 1.12281 1.12943 1.15264 1.18319 1.24616 1.74318 1.78474 6.03424 6.66965 7.71227 8.00514 8.07095 8.24242 8.63477 8.63979 8.96937 9.16871 9.27034 9.37774 9.51293 9.53432 22.20844 22.22654 22.23731 22.49047 22.49235 22.49284 22.50289 22.50505 22.53138 22.59703 22.60339 22.60463 22.61089 22.62700 22.66748 22.75999 22.76697 22.77985 41.52585 41.54016</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="354">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                     <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Br Br Br Br Br Br Br Br Br Br Br Br Br Br O O C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">0.157200 0.143631 0.143627 0.157187 0.141329 0.141324 0.172859 0.172875 0.144023 0.144019 0.138672 0.138670 0.140110 0.140110 -0.277084 -0.277065 0.577680 0.577689 -0.384786 -0.350134 -0.350158 -0.384803 0.580429 0.580435 -0.382237 -0.382261 -0.334509 -0.334495 -0.126683 -0.126695 -0.133310 -0.133308 -0.207170 -0.207172</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
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                            dictRef="x:d"
                            size="3">-6.75473842e-06 -2.23117874e-01 1.36353308e-05</array>
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               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0000 -0.5671 0.0000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.5671</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-313.5894 -314.1738 -320.2400</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0004 5.5760 0.0014</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.4117 1.8273 -4.2389 0.0004 5.5760 0.0014</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0002 69.6542 -0.0043 0.0013 34.8976 -0.0008 0.0007 36.7400 0.0024 -3.6307</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-41671.0349 -6962.0280 -3507.0958 0.4957 368.1728 0.4814 -0.1889 16.9610 -0.0991 -8102.5133 -7926.6424 -1895.2654 -0.0637 45.3852 0.1629</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">-1022.4067126</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.97E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.711E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.7930258,1.3585262,-3.151552,0.0003178,4.1455908,0.0010206</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18Br14O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0000068 -0.2231179 0.0000136</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="-2.49885441"
                        y3="1.20611084"
                        z3="-2.23696808">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000013593 0.000004853 -0.000000419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000025623 -0.000000705 -0.000002756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000023048 -0.000002548 0.000001942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000010521 0.000001108 -0.000004533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000008515 0.000000184 0.000007358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000006450 -0.000000797 -0.000008429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000027 -0.000004566 -0.000001368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000004460 -0.000012883 0.000003916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000018939 0.000003785 0.000007420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000016413 0.000004565 -0.000006252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000002966 0.000022253 -0.000002538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000002525 0.000022043 0.000002850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000007475 -0.000022463 -0.000003980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000008422 -0.000022534 0.000004272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000022525 0.000036706 -0.000001607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000023455 0.000039624 0.000002681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000034923 -0.000014031 -0.000015266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000033699 -0.000018497 0.000015325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000030722 0.000014048 -0.000003570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000030185 0.000005591 -0.000015360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000026896 0.000004075 0.000012265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000027402 0.000017735 0.000003030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001702 -0.000018440 0.000013988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003345 -0.000020103 -0.000010559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000022789 -0.000003058 -0.000009405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000021175 -0.000003656 0.000013069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000014500 -0.000018350 0.000008984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000018460 -0.000022372 -0.000009647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000034882 0.000022245 -0.000008002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000032599 0.000023037 0.000008084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000021944 -0.000003938 -0.000010944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000023185 -0.000003537 0.000010379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000045769 -0.000014568 -0.000005911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000045820 -0.000014806 0.000004985</array>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a2"
                        x3="0.76519444"
                        y3="1.02910265"
                        z3="-3.26034105"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="-0.76518748"
                        y3="1.03043361"
                        z3="3.26023498"/>
                  <atom elementType="Br"
                        id="a4"
                        x3="2.4988345"
                        y3="1.2069902"
                        z3="2.23680812"/>
                  <atom elementType="Br"
                        id="a5"
                        x3="4.94773829"
                        y3="2.89859912"
                        z3="-0.66175052"/>
                  <atom elementType="Br"
                        id="a6"
                        x3="-4.94782396"
                        y3="2.89897343"
                        z3="0.66146213"/>
                  <atom elementType="Br"
                        id="a7"
                        x3="2.0519733"
                        y3="-2.07314655"
                        z3="-0.81248271"/>
                  <atom elementType="Br"
                        id="a8"
                        x3="-2.0518911"
                        y3="-2.07264379"
                        z3="0.81257549"/>
                  <atom elementType="Br"
                        id="a9"
                        x3="4.82561628"
                        y3="-3.76674405"
                        z3="0.11358144"/>
                  <atom elementType="Br"
                        id="a10"
                        x3="-4.8255666"
                        y3="-3.7664506"
                        z3="-0.11321974"/>
                  <atom elementType="Br"
                        id="a11"
                        x3="-7.83103144"
                        y3="1.23688872"
                        z3="-0.06724753"/>
                  <atom elementType="Br"
                        id="a12"
                        x3="7.83097242"
                        y3="1.23666468"
                        z3="0.06718226"/>
                  <atom elementType="Br"
                        id="a13"
                        x3="-7.73340688"
                        y3="-2.10711455"
                        z3="-0.53285359"/>
                  <atom elementType="Br"
                        id="a14"
                        x3="7.73342358"
                        y3="-2.10729606"
                        z3="0.53313407"/>
                  <atom elementType="O"
                        id="a15"
                        x3="2.64740801"
                        y3="1.0659081"
                        z3="-0.96506728"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-2.64741728"
                        y3="1.06632405"
                        z3="0.96492121"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.34745519"
                        y3="0.99721742"
                        z3="0.43468521"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.34745234"
                        y3="0.9970187"
                        z3="-0.43478464"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.29205772"
                        y3="1.03119838"
                        z3="-1.38452856"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.05394713"
                        y3="1.05638772"
                        z3="-0.95297738"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.05394396"
                        y3="1.05673543"
                        z3="0.95285958"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.29206087"
                        y3="1.03173675"
                        z3="1.38441892"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.74197363"
                        y3="0.28283897"
                        z3="-0.56345922"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.74199864"
                        y3="0.28322317"
                        z3="0.56342226"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.97353892"
                        y3="0.97805837"
                        z3="-0.42835038"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.9735789"
                        y3="0.97840726"
                        z3="0.42825715"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.70807085"
                        y3="-1.12988942"
                        z3="-0.44343275"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.70806228"
                        y3="-1.12951221"
                        z3="0.44353654"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.89010995"
                        y3="-1.83856487"
                        z3="-0.10341108"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.89009254"
                        y3="-1.83825447"
                        z3="0.10361668"/>
                  <atom elementType="C"
                        id="a31"
                        x3="6.15933454"
                        y3="0.27046648"
                        z3="-0.11843135"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-6.15936609"
                        y3="0.27075221"
                        z3="0.1184447"/>
                  <atom elementType="C"
                        id="a33"
                        x3="6.11695662"
                        y3="-1.14029333"
                        z3="0.06522665"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-6.11695854"
                        y3="-1.14002635"
                        z3="-0.06506152"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1366.8474000000006</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18Br14O2/c19-1-3(21)7(25)15(8(26)4(1)22)33-17-11(29)13(31)18(14(32)12(17)30)34-16-9(27)5(23)2(20)6(24)10(16)28">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,29,31,30,32,27,25,28,26,19,21,20,22,23,24,18,17,14,13,9,12,10,11,7,5,8,6,2,4,1,3,15,16/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34BrBrBrBrBrBrBrBrBrBrBrBrBrBrOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3/rB:;;;;;;;;;;;;;;;s16;s15;s2s18;s1s17s19;s4s18;s3s17s21;s15;s16;s5s23;s6s24;s7s23;s8s24;s9s27;s10s28;s12s25;s11s26;s14s29s31;s13s30s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000100907</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Jul-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">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18Br14O2)]</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="-2.49885"
                        y3="1.20611"
                        z3="-2.23697"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="0.76519"
                        y3="1.0291"
                        z3="-3.26034"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="-0.76519"
                        y3="1.03043"
                        z3="3.26024"/>
                  <atom elementType="Br"
                        id="a4"
                        x3="2.49883"
                        y3="1.20699"
                        z3="2.23681"/>
                  <atom elementType="Br"
                        id="a5"
                        x3="4.94774"
                        y3="2.8986"
                        z3="-0.66175"/>
                  <atom elementType="Br"
                        id="a6"
                        x3="-4.94782"
                        y3="2.89897"
                        z3="0.66146"/>
                  <atom elementType="Br"
                        id="a7"
                        x3="2.05197"
                        y3="-2.07315"
                        z3="-0.81248"/>
                  <atom elementType="Br"
                        id="a8"
                        x3="-2.05189"
                        y3="-2.07264"
                        z3="0.81258"/>
                  <atom elementType="Br"
                        id="a9"
                        x3="4.82562"
                        y3="-3.76674"
                        z3="0.11358"/>
                  <atom elementType="Br"
                        id="a10"
                        x3="-4.82557"
                        y3="-3.76645"
                        z3="-0.11322"/>
                  <atom elementType="Br"
                        id="a11"
                        x3="-7.83103"
                        y3="1.23689"
                        z3="-0.06725"/>
                  <atom elementType="Br"
                        id="a12"
                        x3="7.83097"
                        y3="1.23667"
                        z3="0.06718"/>
                  <atom elementType="Br"
                        id="a13"
                        x3="-7.73341"
                        y3="-2.10711"
                        z3="-0.53285"/>
                  <atom elementType="Br"
                        id="a14"
                        x3="7.73342"
                        y3="-2.1073"
                        z3="0.53313"/>
                  <atom elementType="O"
                        id="a15"
                        x3="2.64741"
                        y3="1.06591"
                        z3="-0.96507"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-2.64742"
                        y3="1.06632"
                        z3="0.96492"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.34746"
                        y3="0.99722"
                        z3="0.43469"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.34745"
                        y3="0.99702"
                        z3="-0.43479"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.29206"
                        y3="1.0312"
                        z3="-1.38453"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.05395"
                        y3="1.05639"
                        z3="-0.95298"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.05394"
                        y3="1.05673"
                        z3="0.95286"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.29206"
                        y3="1.03174"
                        z3="1.38442"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.74197"
                        y3="0.28284"
                        z3="-0.56346"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.7420"
                        y3="0.28322"
                        z3="0.56342"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.97354"
                        y3="0.97806"
                        z3="-0.42835"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.97358"
                        y3="0.97841"
                        z3="0.42826"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.70807"
                        y3="-1.12989"
                        z3="-0.44343"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.70806"
                        y3="-1.12951"
                        z3="0.44354"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.89011"
                        y3="-1.83857"
                        z3="-0.10341"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.89009"
                        y3="-1.83825"
                        z3="0.10362"/>
                  <atom elementType="C"
                        id="a31"
                        x3="6.15934"
                        y3="0.27047"
                        z3="-0.11843"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-6.15937"
                        y3="0.27075"
                        z3="0.11845"/>
                  <atom elementType="C"
                        id="a33"
                        x3="6.11696"
                        y3="-1.14029"
                        z3="0.06523"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-6.11696"
                        y3="-1.14003"
                        z3="-0.06506"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
               </bondArray>
               <formula concise="C 18 Br 14 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1366.8474000000006</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/C18Br14O2/c19-1-3(21)7(25)15(8(26)4(1)22)33-17-11(29)13(31)18(14(32)12(17)30)34-16-9(27)5(23)2(20)6(24)10(16)28">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,29,31,30,32,27,25,28,26,19,21,20,22,23,24,18,17,14,13,9,12,10,11,7,5,8,6,2,4,1,3,15,16/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34BrBrBrBrBrBrBrBrBrBrBrBrBrBrOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3/rB:;;;;;;;;;;;;;;;s16;s15;s2s18;s1s17s19;s4s18;s3s17s21;s15;s16;s5s23;s6s24;s7s23;s8s24;s9s27;s10s28;s12s25;s11s26;s14s29s31;s13s30s32;/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-14263.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=000100907-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000100907</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">79 79 79 79 79 79 79 79 79 79 79 79 79 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">3 3 3 3 3 3 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000049 0.000017 0.009936 0.003308</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.772880e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2723.1050586063</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">354</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">746</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">354</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">111</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">111</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="-2.498854"
                                 y3="1.206111"
                                 z3="-2.236968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="0.765194"
                                 y3="1.029103"
                                 z3="-3.260341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="-0.765187"
                                 y3="1.030434"
                                 z3="3.260235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a4"
                                 x3="2.498834"
                                 y3="1.20699"
                                 z3="2.236808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a5"
                                 x3="4.947738"
                                 y3="2.898599"
                                 z3="-0.661751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a6"
                                 x3="-4.947824"
                                 y3="2.898973"
                                 z3="0.661462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a7"
                                 x3="2.051973"
                                 y3="-2.073147"
                                 z3="-0.812483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a8"
                                 x3="-2.051891"
                                 y3="-2.072644"
                                 z3="0.812575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a9"
                                 x3="4.825616"
                                 y3="-3.766744"
                                 z3="0.113581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a10"
                                 x3="-4.825567"
                                 y3="-3.766451"
                                 z3="-0.11322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a11"
                                 x3="-7.831031"
                                 y3="1.236889"
                                 z3="-0.067248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a12"
                                 x3="7.830972"
                                 y3="1.236665"
                                 z3="0.067182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a13"
                                 x3="-7.733407"
                                 y3="-2.107115"
                                 z3="-0.532854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a14"
                                 x3="7.733424"
                                 y3="-2.107296"
                                 z3="0.533134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.647408"
                                 y3="1.065908"
                                 z3="-0.965067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.647417"
                                 y3="1.066324"
                                 z3="0.964921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.347455"
                                 y3="0.997217"
                                 z3="0.434685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.347452"
                                 y3="0.997019"
                                 z3="-0.434785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.292058"
                                 y3="1.031198"
                                 z3="-1.384529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.053947"
                                 y3="1.056388"
                                 z3="-0.952977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.053944"
                                 y3="1.056735"
                                 z3="0.95286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.292061"
                                 y3="1.031737"
                                 z3="1.384419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.741974"
                                 y3="0.282839"
                                 z3="-0.563459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.741999"
                                 y3="0.283223"
                                 z3="0.563422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.973539"
                                 y3="0.978058"
                                 z3="-0.42835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.973579"
                                 y3="0.978407"
                                 z3="0.428257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.708071"
                                 y3="-1.129889"
                                 z3="-0.443433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.708062"
                                 y3="-1.129512"
                                 z3="0.443537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.89011"
                                 y3="-1.838565"
                                 z3="-0.103411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.890093"
                                 y3="-1.838254"
                                 z3="0.103617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.159335"
                                 y3="0.270466"
                                 z3="-0.118431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.159366"
                                 y3="0.270752"
                                 z3="0.118445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="6.116957"
                                 y3="-1.140293"
                                 z3="0.065227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-6.116959"
                                 y3="-1.140026"
                                 z3="-0.065062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 18 Br 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1366.8474000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18Br14O2/c19-1-3(21)7(25)15(8(26)4(1)22)33-17-11(29)13(31)18(14(32)12(17)30)34-16-9(27)5(23)2(20)6(24)10(16)28">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,29,31,30,32,27,25,28,26,19,21,20,22,23,24,18,17,14,13,9,12,10,11,7,5,8,6,2,4,1,3,15,16/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34BrBrBrBrBrBrBrBrBrBrBrBrBrBrOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3/rB:;;;;;;;;;;;;;;;s16;s15;s2s18;s1s17s19;s4s18;s3s17s21;s15;s16;s5s23;s6s24;s7s23;s8s24;s9s27;s10s28;s12s25;s11s26;s14s29s31;s13s30s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 3.425293 0.000000 5.766776 6.697759 0.000000 6.707575 5.766784 3.425260 0.000000 7.797279 5.267007 7.177014 4.154554 0.000000 4.155013 7.177432 5.266831 7.797258 9.983639 0.000000 5.787289 4.155931 5.844282 4.500795 5.755557 8.711581 0.000000 4.499969 5.843411 4.156409 5.787360 8.711010 5.755540 4.413900 0.000000 9.159816 7.132358 8.010707 5.887278 6.711397 11.842807 3.379195 7.117490 0.000000 5.886448 8.009889 7.132811 9.159945 11.842351 6.711405 7.117359 3.379254 9.653848 0.000000 5.756800 9.172464 7.812869 10.583746 12.900064 3.406820 10.449186 6.717556 13.611016 5.836809 0.000000 10.583730 7.812855 9.172353 5.756722 3.406818 12.900158 6.717551 10.448833 5.836816 13.610720 15.662580 0.000000 6.425108 9.460511 8.531578 11.106443 13.633973 5.852075 9.789433 5.838749 12.684688 3.374170 3.377674 15.930813 0.000000 11.106379 8.531335 9.460910 6.425568 5.852075 13.634267 5.838727 9.789366 3.374187 12.684590 15.930985 3.377677 15.503522 0.000000 5.302962 2.968563 5.431412 3.208424 2.956734 7.980807 3.198670 5.924013 5.409491 8.939949 10.518222 5.288103 10.863526 6.179109 0.000000 3.208380 5.431403 2.968593 5.302960 7.980581 2.956782 5.924501 3.198590 8.940333 5.409477 5.288130 10.518155 6.179105 10.863709 5.635603 0.000000 2.916691 4.256468 2.885112 4.252716 6.666849 4.078083 4.747491 3.172235 7.804181 5.923681 6.507391 9.188902 7.166128 9.597398 4.233551 1.405641 0.000000 4.252723 2.885103 4.256470 2.916707 4.077938 6.667060 3.172527 4.747028 5.923831 7.803859 9.188970 6.507337 9.597253 7.166190 1.405642 4.233552 2.831696 0.000000 2.923429 1.934563 4.763570 4.244390 5.068032 5.927143 3.614069 4.467124 6.768879 7.129078 8.231775 7.680163 8.659241 8.300693 2.392661 3.763198 2.449224 1.420225 0.000000 1.938764 2.938358 4.223176 4.776993 6.284805 4.600414 4.411402 3.728794 7.679154 6.179813 6.837102 8.945111 7.402664 9.457024 3.701387 2.493507 1.419596 2.457390 1.413719 0.000000 4.776996 4.223174 2.938351 1.938764 4.600116 6.284900 3.729431 4.411225 6.180279 7.679082 8.945158 6.837025 9.456999 7.402886 2.493523 3.701393 2.457390 1.419603 2.458558 2.841728 0.000000 4.244383 4.763569 1.934563 2.923418 5.926844 5.068073 4.467793 3.614027 7.129591 6.768915 7.680201 8.231693 8.300720 8.659482 3.763207 2.392671 1.420226 2.449227 2.829888 2.458556 1.413718 0.000000 6.526944 4.085499 5.957687 3.200148 2.881966 9.157356 2.910118 6.403955 4.246385 9.486950 11.622860 4.245868 11.721655 4.779847 1.404479 6.616201 5.235352 2.502068 3.624378 4.873496 3.181767 4.541863 0.000000 3.199893 5.957541 4.085650 6.526987 9.157116 2.881974 6.404351 2.910095 9.487287 4.246389 4.245869 11.622778 4.779840 11.721810 6.616147 1.404478 2.502039 5.235306 4.541761 3.181646 4.873505 3.624415 7.568336 0.000000 7.691538 5.072765 6.822124 3.644124 1.934844 10.164204 4.241811 7.759081 4.777941 10.891839 12.812275 2.911589 13.076532 4.249803 2.388863 7.747772 6.379668 3.626142 4.778427 6.050781 4.156580 5.569161 1.420682 8.799262 0.000000 3.644110 6.822158 5.072807 7.691558 10.164044 1.934844 7.759497 4.241801 10.892185 4.777948 2.911592 12.812244 4.249804 13.076715 7.747803 2.388884 3.626178 6.379704 5.569193 4.156610 6.050816 4.778462 8.799328 1.420683 9.983934 0.000000 6.870195 4.610503 6.196304 3.755922 4.220563 9.611298 1.941287 5.970218 2.917563 8.937756 11.785331 4.781173 11.483483 4.255875 2.493719 6.870156 5.554639 3.177473 4.150314 5.264623 3.711516 4.900482 1.418223 7.649457 2.458674 8.976403 0.000000 3.755320 6.195833 4.610821 6.870271 9.610942 4.220568 5.970430 1.941286 8.937982 2.917575 4.781174 11.785149 4.255872 11.483540 6.869937 2.493693 3.177345 5.554440 4.900148 3.711164 5.264579 4.150340 7.649301 1.418219 8.976204 2.458676 7.468986 0.000000 8.271572 5.933351 7.178277 4.524404 4.770303 10.945969 2.934763 7.006083 1.941422 9.905111 13.087672 4.258499 12.633674 2.926062 3.769367 8.148253 6.873021 4.549810 5.569460 6.665908 4.920837 6.107959 2.455650 8.914031 2.836531 10.271824 1.419526 8.644679 0.000000 4.523773 7.177759 5.933672 8.271654 10.945615 4.770309 7.006190 2.934783 9.905260 1.941424 4.258499 13.087473 2.926058 12.633687 8.148016 3.769352 4.549702 6.872817 6.107620 4.920504 6.665865 5.569488 8.913844 2.455648 10.271603 2.836537 8.644621 1.419527 9.782394 0.000000 8.962582 6.288393 7.742218 4.452358 2.944528 11.440553 4.779608 8.589597 4.258133 11.703196 14.023799 1.939681 14.100813 2.925072 3.699074 8.908755 7.562143 4.876697 6.050344 7.303806 5.275500 6.667728 2.458015 9.924792 1.415220 11.168788 2.841710 9.982047 2.461538 11.251038 0.000000 4.452215 7.742146 6.288492 8.962613 11.440369 2.944528 8.589911 4.779610 11.703471 4.258133 1.939682 14.023736 2.925072 14.100947 8.908734 3.699087 4.876704 7.562132 6.667689 5.275459 7.303825 6.050377 9.924801 2.458012 11.168744 1.415221 9.982175 2.841710 11.251194 2.461540 12.320978 0.000000 9.221600 6.663861 7.892024 4.828697 4.267109 11.794089 4.262005 8.255779 2.927139 11.254660 14.149732 2.930492 13.896943 1.940875 4.238702 9.082558 7.773216 5.250361 6.383307 7.568620 5.590074 6.894454 2.839207 9.973646 2.457323 11.296932 2.462027 9.832306 1.421681 11.029224 1.423294 12.357265 0.000000 4.828273 7.891702 6.664080 9.221658 11.793814 4.267110 8.255956 4.262018 11.254844 2.927135 2.930490 14.149591 1.940875 13.896998 9.082416 4.238699 5.250307 7.773100 6.894252 5.589876 7.568604 6.383337 9.973540 2.839201 11.296787 2.457324 9.832318 2.462025 11.029279 1.421680 12.357173 1.423295 12.234610 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18Br14O2</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="-2.517804"
                                 y3="-1.347648"
                                 z3="2.21579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="0.737436"
                                 y3="-1.170624"
                                 z3="3.266842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="-0.737488"
                                 y3="-1.172543"
                                 z3="-3.266501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a4"
                                 x3="2.517715"
                                 y3="-1.349083"
                                 z3="-2.215362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a5"
                                 x3="4.941859"
                                 y3="-3.040475"
                                 z3="0.704061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a6"
                                 x3="-4.942103"
                                 y3="-3.040727"
                                 z3="-0.703181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a7"
                                 x3="2.045047"
                                 y3="1.931359"
                                 z3="0.829708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a8"
                                 x3="-2.044861"
                                 y3="1.930803"
                                 z3="-0.830159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a9"
                                 x3="4.826502"
                                 y3="3.624797"
                                 z3="-0.072919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a10"
                                 x3="-4.826259"
                                 y3="3.624769"
                                 z3="0.071874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a11"
                                 x3="-7.831354"
                                 y3="-1.3785"
                                 z3="0.000847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a12"
                                 x3="7.831226"
                                 y3="-1.378683"
                                 z3="-0.000508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a13"
                                 x3="-7.737603"
                                 y3="1.965546"
                                 z3="0.466945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a14"
                                 x3="7.737727"
                                 y3="1.965235"
                                 z3="-0.467592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.639083"
                                 y3="-1.207697"
                                 z3="0.987646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.639153"
                                 y3="-1.208165"
                                 z3="-0.987259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.343741"
                                 y3="-1.13904"
                                 z3="-0.446004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.343681"
                                 y3="-1.138826"
                                 z3="0.446332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.280255"
                                 y3="-1.172887"
                                 z3="1.387078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.062036"
                                 y3="-1.198085"
                                 z3="0.944107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.061972"
                                 y3="-1.198668"
                                 z3="-0.943751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.280317"
                                 y3="-1.173677"
                                 z3="-1.386733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.737042"
                                 y3="-0.424694"
                                 z3="0.595277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.737087"
                                 y3="-0.424998"
                                 z3="-0.59515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.969692"
                                 y3="-1.119957"
                                 z3="0.470704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.969789"
                                 y3="-1.120138"
                                 z3="-0.470387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.704197"
                                 y3="0.988023"
                                 z3="0.474832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.704133"
                                 y3="0.987748"
                                 z3="-0.475116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.8891"
                                 y3="1.696637"
                                 z3="0.144798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.888991"
                                 y3="1.696552"
                                 z3="-0.145319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.158097"
                                 y3="-0.412425"
                                 z3="0.170803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.158147"
                                 y3="-0.412423"
                                 z3="-0.170729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="6.117318"
                                 y3="0.998318"
                                 z3="-0.013344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-6.117264"
                                 y3="0.998371"
                                 z3="0.012997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 18 Br 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1366.8474000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18Br14O2/c19-1-3(21)7(25)15(8(26)4(1)22)33-17-11(29)13(31)18(14(32)12(17)30)34-16-9(27)5(23)2(20)6(24)10(16)28">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,29,31,30,32,27,25,28,26,19,21,20,22,23,24,18,17,14,13,9,12,10,11,7,5,8,6,2,4,1,3,15,16/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34BrBrBrBrBrBrBrBrBrBrBrBrBrBrOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3/rB:;;;;;;;;;;;;;;;s16;s15;s2s18;s1s17s19;s4s18;s3s17s21;s15;s16;s5s23;s6s24;s7s23;s8s24;s9s27;s10s28;s12s25;s11s26;s14s29s31;s13s30s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0584913 0.0143789 0.0132377</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= 18145 NPrTT= 83125 LenC2= 15778 LenP2D= 47173.</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= 354 RedAO= T EigKep= 2.65D-04 NBF= 354</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354</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= 340 340 340 340 340 MxSgAt= 34 MxSgA2= 34.</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">-1022.12477443803</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1022.22017728988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095402851854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1022.33973909213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.119561802246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1022.38240615070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042667058568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1022.40455338201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022147231313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1022.40632427775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001770895740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1022.40670522849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000380950743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1022.40670991229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004683793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1022.40671199366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002081370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1022.40671217545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000181798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1022.40671218270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1022.40671218562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1022.40671218574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1022.40671218578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1022.40671218581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</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">-1022.40671219</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">8.938602468743e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.753627912451e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.114255894784e+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">IVT=      399358 IEndB=      399358 NGot=   939524096 MDV=   939267049</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939267049 LenY=   939141292</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">Fock matrices will be formed incrementally for  20 cycles.</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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 939523398 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 760000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">103 vectors produced by pass 0 Test12= 2.70D-14 1.00D-09 XBig12= 1.28D+03 1.04D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 103 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 2.70D-14 1.00D-09 XBig12= 2.07D+02 2.05D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 2.70D-14 1.00D-09 XBig12= 4.23D+00 2.59D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 2.70D-14 1.00D-09 XBig12= 1.29D-02 1.10D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 4 Test12= 2.70D-14 1.00D-09 XBig12= 4.74D-06 2.09D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 5 Test12= 2.70D-14 1.00D-09 XBig12= 1.29D-09 2.20D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.70D-14 1.00D-09 XBig12= 4.71D-13 5.33D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 2.70D-14 1.00D-09 XBig12= 2.61D-15 5.20D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.37D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 577 with 105 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 483.10 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">684.339 0.164 453.115 -46.818 -0.009 311.852</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1066.364 -0.027 860.275 -116.009 0.011 577.184</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">PT12284.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-25T04:51:40.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="111">-18.85375 -18.85375 -10.03417 -10.03417 -10.03238 -10.03236 -10.01345 -10.01344 -10.01217 -10.01216 -10.01175 -10.01175 -10.01173 -10.01172 -10.01035 -10.01032 -10.00709 -10.00709 -10.00702 -10.00700 -1.04155 -1.04080 -0.87346 -0.86946 -0.85942 -0.82074 -0.82000 -0.81999 -0.81043 -0.80620 -0.78985 -0.78267 -0.77973 -0.77958 -0.77046 -0.76966 -0.76475 -0.76137 -0.76047 -0.73268 -0.71042 -0.69227 -0.69156 -0.69149 -0.68366 -0.63997 -0.60130 -0.59064 -0.58610 -0.58593 -0.56640 -0.53806 -0.52587 -0.51440 -0.50780 -0.50708 -0.46643 -0.46381 -0.44129 -0.42826 -0.42629 -0.42449 -0.42392 -0.42068 -0.41913 -0.41677 -0.41673 -0.41605 -0.39996 -0.39054 -0.38705 -0.38526 -0.37663 -0.37184 -0.36176 -0.36167 -0.35143 -0.34837 -0.34369 -0.34192 -0.32135 -0.31504 -0.30769 -0.30657 -0.30308 -0.30222 -0.30150 -0.29671 -0.29533 -0.29481 -0.29205 -0.29121 -0.28552 -0.28551 -0.28257 -0.28146 -0.27677 -0.27529 -0.27314 -0.26984 -0.26576 -0.26481 -0.26067 -0.24709 -0.24706 -0.24124 -0.24100 -0.24052 -0.23977 -0.23796 -0.22947</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="243">-0.13214 -0.12777 -0.11926 -0.09540 -0.09332 -0.09207 -0.09105 -0.08950 -0.08513 -0.08107 -0.08031 -0.07902 -0.06899 -0.06765 -0.06383 -0.04763 -0.04702 -0.03200 -0.02924 -0.02863 0.00343 0.00966 0.01213 0.01219 0.01739 0.02419 0.02473 0.02532 0.02872 0.03114 0.03294 0.03433 0.03679 0.03862 0.03905 0.04011 0.04148 0.04395 0.04617 0.04911 0.04987 0.05728 0.05758 0.05765 0.06103 0.06208 0.06514 0.06618 0.06983 0.07342 0.07440 0.07636 0.07994 0.08001 0.08338 0.08803 0.09085 0.09315 0.09920 0.10322 0.10495 0.10658 0.10830 0.11257 0.11383 0.12210 0.13187 0.15198 0.15246 0.18272 0.18499 0.19266 0.19673 0.20071 0.20510 0.20903 0.21439 0.22505 0.23451 0.23736 0.25106 0.27174 0.28755 0.29732 0.29916 0.30668 0.31153 0.32015 0.32127 0.32825 0.32828 0.33151 0.33155 0.33429 0.33834 0.33971 0.34285 0.34296 0.34832 0.34964 0.35397 0.35457 0.35586 0.35625 0.35738 0.36050 0.36192 0.36261 0.36331 0.36547 0.36623 0.37051 0.37072 0.37128 0.37377 0.37582 0.37641 0.37776 0.38283 0.38656 0.38830 0.39433 0.39844 0.40577 0.40979 0.41120 0.41515 0.41636 0.42606 0.42697 0.43353 0.43669 0.44341 0.44535 0.44869 0.44943 0.45224 0.45468 0.45751 0.45897 0.46539 0.47014 0.47599 0.47605 0.47941 0.48307 0.48330 0.48674 0.48779 0.49052 0.49300 0.49800 0.49959 0.50567 0.51139 0.51282 0.52533 0.52743 0.53908 0.54080 0.54207 0.54470 0.54624 0.56413 0.56537 0.57633 0.58174 0.58582 0.63073 0.64946 0.66604 0.66736 0.69262 0.71208 0.71637 0.72668 0.74395 0.75920 0.77512 0.78235 0.78326 0.81084 0.81250 0.86044 0.87909 0.88941 0.91545 0.92718 0.93101 0.94067 0.95312 0.95731 0.97957 0.98005 1.00917 1.02418 1.02710 1.05226 1.05464 1.07293 1.08848 1.10145 1.12281 1.12944 1.15264 1.18319 1.24616 1.74318 1.78474 6.03424 6.66965 7.71227 8.00514 8.07095 8.24242 8.63477 8.63979 8.96937 9.16871 9.27035 9.37774 9.51293 9.53432 22.20844 22.22654 22.23731 22.49047 22.49235 22.49284 22.50289 22.50505 22.53138 22.59703 22.60339 22.60463 22.61089 22.62700 22.66749 22.75999 22.76697 22.77985 41.52585 41.54016</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">Br Br Br Br Br Br Br Br Br Br Br Br Br Br O O C C C C C C C C C C C C C C C C C C</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">0.157195 0.143631 0.143626 0.157182 0.141322 0.141317 0.172869 0.172885 0.144021 0.144017 0.138671 0.138670 0.140110 0.140109 -0.277092 -0.277073 0.577736 0.577747 -0.384798 -0.350157 -0.350182 -0.384814 0.580432 0.580438 -0.382209 -0.382234 -0.334553 -0.334541 -0.126682 -0.126692 -0.133308 -0.133305 -0.207168 -0.207171</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Br Br Br Br Br Br Br Br Br Br Br Br Br Br O O C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">0.157195 0.143631 0.143626 0.157182 0.141322 0.141317 0.172869 0.172885 0.144021 0.144017 0.138671 0.138670 0.140110 0.140109 -0.277092 -0.277073 0.577736 0.577747 -0.384798 -0.350157 -0.350182 -0.384814 0.580432 0.580438 -0.382209 -0.382234 -0.334553 -0.334541 -0.126682 -0.126692 -0.133308 -0.133305 -0.207168 -0.207171</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">8.41371393e-07 2.23153882e-01 -3.62577149e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.84339387e+02 1.64081672e-01 4.53115107e+02 -4.68177398e+01 -9.25133597e-03 3.11852135e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-2.4488 -0.0001 0.0002 0.0002 1.2451 2.0841 7.1538 11.4494 11.8953</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="96">7.1358 11.4484 11.8916 18.7800 20.2251 23.5069 35.9532 38.1531 39.3670 39.5883 42.9154 47.2380 51.2880 52.4294 57.8821 74.4780 90.9228 130.3297 134.8654 137.0975 138.4184 138.8522 140.3640 141.9680 143.4773 150.5155 151.2347 155.4046 159.7709 172.9722 176.4866 199.3349 200.2824 202.5387 211.6284 211.6518 215.6608 224.5510 224.8028 255.8115 261.7374 301.8423 306.3978 308.1523 308.2415 322.1410 348.1643 370.6785 394.0272 438.6307 460.3909 526.8793 527.1906 562.3895 573.7882 575.4815 576.0200 588.3714 593.7289 594.3146 594.6807 611.9821 647.5255 654.2795 692.3041 719.0259 733.6908 738.1897 762.6226 763.2728 769.2772 773.6021 844.0161 910.3974 954.5451 1023.9716 1030.7930 1072.0418 1171.9763 1183.2937 1253.3698 1277.9343 1283.7112 1298.5752 1309.4269 1311.9956 1318.1010 1321.8149 1332.6170 1342.1890 1489.3733 1490.5267 1497.9791 1503.0491 1505.9933 1532.3658</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">55.5899 67.4078 58.4077 59.3569 65.7703 55.2188 72.4953 73.5190 71.5604 66.3077 73.8912 61.8467 62.7942 67.2349 58.5094 60.5878 66.6390 52.9277 53.5850 67.7118 60.1109 62.9799 55.1239 62.4573 46.9671 66.8454 76.2097 17.6424 15.4517 29.4161 16.1164 56.0269 60.5551 47.3790 66.7834 66.9611 56.2816 68.1843 69.6962 16.5846 16.8991 14.0875 13.0076 12.3261 12.4244 13.5900 13.0434 16.2732 14.3061 13.7447 14.2034 13.7277 13.6960 13.6395 12.0420 12.0722 12.0459 12.7707 12.5089 12.0880 12.2226 12.1924 12.9418 13.0705 12.6774 12.0172 12.2791 12.1921 12.3768 12.3802 12.3947 12.8837 12.4869 12.8575 12.7601 12.1941 12.3826 12.5393 12.1559 12.3667 12.5183 12.0308 12.0234 12.0868 12.0585 12.0174 12.1480 12.3213 12.0404 12.1662 12.0053 12.0058 12.0008 12.0010 12.0088 12.0007</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0017 0.0052 0.0049 0.0123 0.0159 0.0180 0.0552 0.0631 0.0653 0.0612 0.0802 0.0813 0.0973 0.1089 0.1155 0.1980 0.3246 0.5297 0.5742 0.7498 0.6786 0.7154 0.6399 0.7417 0.5697 0.8922 1.0270 0.2510 0.2324 0.5185 0.2958 1.3116 1.4312 1.1451 1.7622 1.7673 1.5423 2.0257 2.0752 0.6394 0.6821 0.7562 0.7195 0.6896 0.6955 0.8309 0.9316 1.3174 1.3087 1.5581 1.7738 2.2453 2.2427 2.5417 2.3359 2.3556 2.3549 2.6048 2.5980 2.5156 2.5467 2.6904 3.1971 3.2966 3.5799 3.6605 3.8944 3.9144 4.2411 4.2495 4.3217 4.5428 5.2409 6.2787 6.8501 7.5332 7.7518 8.4908 9.8373 10.2021 11.5865 11.5761 11.6738 12.0087 12.1816 12.1878 12.4352 12.6837 12.5980 12.9131 15.6902 15.7152 15.8661 15.9740 16.0471 16.6029</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">0.0002 0.0034 0.0250 0.0000 0.0057 0.1366 0.0054 0.0281 0.0013 0.0420 0.0076 0.0444 0.1512 0.0037 0.1404 0.0421 0.0026 0.0116 0.0409 0.1271 0.5114 0.0768 0.4096 0.2707 0.0640 0.0028 0.0281 1.5872 0.0825 1.4047 0.3356 0.0005 0.2086 0.0211 0.0348 0.0193 0.0061 0.6549 0.0411 0.5227 15.8733 1.1614 2.0170 0.0291 0.8800 0.0087 11.8464 5.4608 3.1844 7.3189 0.9381 21.5241 36.4953 28.7838 0.1360 2.1057 0.2780 45.9344 19.9132 0.1262 0.2500 2.0794 0.2893 24.0728 26.3010 3.4851 8.8455 16.7499 0.6078 0.3325 0.0309 55.3395 0.0004 195.8648 17.6582 32.6022 0.2174 65.7083 6.6013 2.6874 0.4438 15.9795 237.2575 494.6383 9.7118 145.0805 526.1490 134.4644 37.7092 627.2714 4.1673 1.3767 0.0261 23.9916 0.2746 6.4419</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">35 35 35 35 35 35 35 35 35 35 35 35 35 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6</array>
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                        id="a10"
                        x3="-4.825567"
                        y3="-3.766451"
                        z3="-0.11322"/>
                  <atom elementType="Br"
                        id="a11"
                        x3="-7.831031"
                        y3="1.236889"
                        z3="-0.067248"/>
                  <atom elementType="Br"
                        id="a12"
                        x3="7.830972"
                        y3="1.236665"
                        z3="0.067182"/>
                  <atom elementType="Br"
                        id="a13"
                        x3="-7.733407"
                        y3="-2.107115"
                        z3="-0.532854"/>
                  <atom elementType="Br"
                        id="a14"
                        x3="7.733424"
                        y3="-2.107296"
                        z3="0.533134"/>
                  <atom elementType="O"
                        id="a15"
                        x3="2.647408"
                        y3="1.065908"
                        z3="-0.965067"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-2.647417"
                        y3="1.066324"
                        z3="0.964921"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.347455"
                        y3="0.997217"
                        z3="0.434685"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.347452"
                        y3="0.997019"
                        z3="-0.434785"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.292058"
                        y3="1.031198"
                        z3="-1.384529"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.053947"
                        y3="1.056388"
                        z3="-0.952977"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.053944"
                        y3="1.056735"
                        z3="0.95286"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.292061"
                        y3="1.031737"
                        z3="1.384419"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.741974"
                        y3="0.282839"
                        z3="-0.563459"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.741999"
                        y3="0.283223"
                        z3="0.563422"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.973539"
                        y3="0.978058"
                        z3="-0.42835"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.973579"
                        y3="0.978407"
                        z3="0.428257"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.708071"
                        y3="-1.129889"
                        z3="-0.443433"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.708062"
                        y3="-1.129512"
                        z3="0.443537"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.89011"
                        y3="-1.838565"
                        z3="-0.103411"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.890093"
                        y3="-1.838254"
                        z3="0.103617"/>
                  <atom elementType="C"
                        id="a31"
                        x3="6.159335"
                        y3="0.270466"
                        z3="-0.118431"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-6.159366"
                        y3="0.270752"
                        z3="0.118445"/>
                  <atom elementType="C"
                        id="a33"
                        x3="6.116957"
                        y3="-1.140293"
                        z3="0.065227"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-6.116959"
                        y3="-1.140026"
                        z3="-0.065062"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1366.8474000000006</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18Br14O2/c19-1-3(21)7(25)15(8(26)4(1)22)33-17-11(29)13(31)18(14(32)12(17)30)34-16-9(27)5(23)2(20)6(24)10(16)28">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,29,31,30,32,27,25,28,26,19,21,20,22,23,24,18,17,14,13,9,12,10,11,7,5,8,6,2,4,1,3,15,16/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34BrBrBrBrBrBrBrBrBrBrBrBrBrBrOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3/rB:;;;;;;;;;;;;;;;s16;s15;s2s18;s1s17s19;s4s18;s3s17s21;s15;s16;s5s23;s6s24;s7s23;s8s24;s9s27;s10s28;s12s25;s11s26;s14s29s31;s13s30s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
