<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        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 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-PAUL22</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">MY119NOKO</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Title</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-May-2024</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">7-Dec-2021</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">35</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">35</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">239</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">239</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">1136</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2TZVPP</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C4H8B12Br11)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C4H8B12Br11)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2TZVPP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">b3lyp/def2tzvpp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=npa</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">empiricaldispersion=gd3bj</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scf=(maxconventionalcycles=150,xqc)</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="-1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="B"
                        id="a1"
                        x3="0.58295"
                        y3="-1.75492"
                        z3="0.35715"/>
                  <atom elementType="B"
                        id="a2"
                        x3="-0.17371"
                        y3="1.36171"
                        z3="-0.85743"/>
                  <atom elementType="B"
                        id="a3"
                        x3="0.33882"
                        y3="-0.33803"
                        z3="1.41465"/>
                  <atom elementType="B"
                        id="a4"
                        x3="1.78258"
                        y3="-0.41586"
                        z3="0.36703"/>
                  <atom elementType="B"
                        id="a5"
                        x3="1.29676"
                        y3="-1.17551"
                        z3="-1.17401"/>
                  <atom elementType="B"
                        id="a6"
                        x3="-0.48193"
                        y3="-1.56295"
                        z3="-1.0637"/>
                  <atom elementType="B"
                        id="a7"
                        x3="-1.05489"
                        y3="-1.03629"
                        z3="0.54346"/>
                  <atom elementType="B"
                        id="a8"
                        x3="-0.86724"
                        y3="0.74735"
                        z3="0.66954"/>
                  <atom elementType="B"
                        id="a9"
                        x3="-1.38964"
                        y3="0.00427"
                        z3="-0.86747"/>
                  <atom elementType="B"
                        id="a10"
                        x3="0.09251"
                        y3="-0.09319"
                        z3="-1.69464"/>
                  <atom elementType="B"
                        id="a11"
                        x3="1.48618"
                        y3="0.63295"
                        z3="-1.04719"/>
                  <atom elementType="B"
                        id="a12"
                        x3="0.88725"
                        y3="1.13051"
                        z3="0.55985"/>
                  <atom elementType="Br"
                        id="a13"
                        x3="-2.49807"
                        y3="-1.98479"
                        z3="1.43573"/>
                  <atom elementType="Br"
                        id="a14"
                        x3="-1.23832"
                        y3="-3.01749"
                        z3="-2.10585"/>
                  <atom elementType="Br"
                        id="a15"
                        x3="1.0112"
                        y3="-3.52512"
                        z3="1.03703"/>
                  <atom elementType="Br"
                        id="a16"
                        x3="3.58393"
                        y3="-0.65391"
                        z3="1.05833"/>
                  <atom elementType="Br"
                        id="a17"
                        x3="2.85731"
                        y3="1.55288"
                        z3="-2.07047"/>
                  <atom elementType="Br"
                        id="a18"
                        x3="1.66356"
                        y3="2.66169"
                        z3="1.47193"/>
                  <atom elementType="Br"
                        id="a19"
                        x3="-0.59824"
                        y3="3.07172"
                        z3="-1.67598"/>
                  <atom elementType="Br"
                        id="a20"
                        x3="-2.09578"
                        y3="1.84085"
                        z3="1.70554"/>
                  <atom elementType="Br"
                        id="a21"
                        x3="-3.1282"
                        y3="0.2445"
                        z3="-1.70079"/>
                  <atom elementType="Br"
                        id="a22"
                        x3="0.49274"
                        y3="-0.49106"
                        z3="3.35038"/>
                  <atom elementType="Br"
                        id="a23"
                        x3="2.46197"
                        y3="-2.21145"
                        z3="-2.33328"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.00061"
                        y3="-0.00074"
                        z3="-2.86732"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.08337"
                        y3="-0.08534"
                        z3="-3.93066"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.08041"
                        y3="-1.08571"
                        z3="-4.54448"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.16439"
                        y3="-1.17031"
                        z3="-5.60782"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-0.68463"
                        y3="0.68482"
                        z3="-4.73911"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.06104"
                        y3="1.3628"
                        z3="-5.28351"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.38195"
                        y3="1.23922"
                        z3="-4.14641"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-1.45125"
                        y3="-0.21371"
                        z3="-5.72731"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.28731"
                        y3="0.32391"
                        z3="-6.12337"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.80066"
                        y3="-0.50081"
                        z3="-6.52681"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.79844"
                        y3="-1.08854"
                        z3="-5.21835"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.61637"
                        y3="-1.62318"
                        z3="-3.98727"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
               </bondArray>
               <formula concise="C4H8B12Br11"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1056.7188</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">-1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C4H8B12Br11/c1-3-4(2)28-16-11(23)6(18)5(17)7(6,11,19)9(5,21)10(5,22)8(5,6,20)12(6,11,16,24)14(8,10,16,26)15(9,10,16,27)13(7,9,11,16)25/h2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,26,28,25,3,1,4,7,12,8,5,6,11,9,2,10,22,15,16,13,18,20,23,14,17,21,19,24/E:(6,7,8,9,10)(11,12,13,14,15)(18,19,20,21,22)(23,24,25,26,27)/CRV:2.3,4.3,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,28.2/rA:35nB6B6B6B6B6B6B6B6B6B6B6B6BrBrBrBrBrBrBrBrBrBrBrH2C3C3HCHHCHHHH/rB:;s1;s1s3;s1s4;s1s5;s1s3s6;s2s3s7;s2s6s7s8;s2s5s6s9;s2s4s5s10;s2s3s4s8s11;s7;s6;s1;s4;s11;s12;s2;s8;s9;s3;s5;s10;s24;s25;s26;s25;s28;s28;s28;s31;s31;s31;s26;/rC:.5829,-1.7549,.3572;-.1737,1.3617,-.8574;.3388,-.338,1.4146;1.7826,-.4159,.367;1.2968,-1.1755,-1.174;-.4819,-1.563,-1.0637;-1.0549,-1.0363,.5435;-.8672,.7473,.6695;-1.3896,.0043,-.8675;.0925,-.0932,-1.6946;1.4862,.633,-1.0472;.8872,1.1305,.5598;-2.4981,-1.9848,1.4357;-1.2383,-3.0175,-2.1059;1.0112,-3.5251,1.037;3.5839,-.6539,1.0583;2.8573,1.5529,-2.0705;1.6636,2.6617,1.4719;-.5982,3.0717,-1.676;-2.0958,1.8409,1.7055;-3.1282,.2445,-1.7008;.4927,-.4911,3.3504;2.462,-2.2115,-2.3333;-.0006,-.0007,-2.8673;.0834,-.0853,-3.9307;1.0804,-1.0857,-4.5445;1.1644,-1.1703,-5.6078;-.6846,.6848,-4.7391;-.061,1.3628,-5.2835;-1.382,1.2392,-4.1464;-1.4512,-.2137,-5.7273;-2.2873,.3239,-6.1234;-.8007,-.5008,-6.5268;-1.7984,-1.0885,-5.2184;1.6164,-1.6232,-3.9873;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">/software/all/Gaussian/g16.C02/bin/g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/software/all/Gaussian/g16.C02/bin/l1.exe "/work/my119noko-G16-8883677/Gau-2598792.inp" -scrdir="/work/my119noko-G16-8883677/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=187GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">CPU=32-95,160-223</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=/home/sc.uni-leipzig.de/my119noko/g16/chk/B12Br11_1-Buten_C2.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt freq=noraman b3lyp/def2tzvpp pop=npa empiricaldispersion=gd3bj s</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=44,7=202,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=5,85=150/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1,40=-1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</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=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=44,7=202,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3</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=2,8=3,13=1,38=5,85=150/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1,40=-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">Title</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 24 25 25 26 26 28 28 28 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">3 4 5 6 7 15 8 9 10 11 12 19 4 7 8 12 22 5 11 12 16 6 10 11 23 7 9 10 14 8 9 13 9 12 20 10 21 11 24 12 17 18 25 26 28 27 35 29 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.7848 1.7978 1.786 1.7859 1.7982 1.944 1.7861 1.8224 1.6996 1.8227 1.7854 1.9428 1.7855 1.7858 1.7854 1.7855 1.9479 1.7855 1.7855 1.7972 1.9441 1.8237 1.7008 1.8228 1.9429 1.7857 1.8217 1.6995 1.9427 1.7979 1.7848 1.9439 1.7853 1.7992 1.9438 1.7001 1.9429 1.6996 1.18 1.7857 1.9425 1.944 1.07 1.54 1.3552 1.07 0.9416 1.07 1.07 1.54 1.07 1.07 1.07</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="138">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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="138">3 3 3 4 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 12 1 1 1 4 4 4 7 7 8 12 1 1 1 3 3 3 5 5 11 12 1 1 1 4 4 4 6 6 10 11 1 1 1 5 5 5 7 7 9 10 1 1 1 3 3 3 6 6 8 9 2 2 2 3 3 7 7 9 9 12 2 2 2 6 6 7 7 8 8 10 2 2 2 5 5 6 6 9 9 11 2 2 2 4 4 5 5 10 10 12 2 2 2 3 3 4 4 8 8 11 24 24 26 25 25 27 25 25 25 29 29 30 28 28 28 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="138">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 25 25 25 26 26 26 28 28 28 28 28 28 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="138">5 6 15 6 7 15 7 15 15 15 10 11 19 11 12 19 12 19 19 19 8 12 22 7 8 22 12 22 22 22 11 12 16 5 11 16 12 16 16 16 10 11 23 6 10 23 11 23 23 23 9 10 14 7 9 14 10 14 14 14 8 9 13 6 9 13 8 13 13 13 3 7 20 9 20 12 20 12 20 20 6 7 21 8 21 10 21 10 21 21 5 6 24 9 24 11 24 11 24 24 4 5 17 10 17 12 17 12 17 17 3 4 18 11 18 8 18 11 18 18 26 28 28 27 35 35 29 30 31 30 31 31 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="138">107.7638 107.7276 123.0793 108.7939 108.0304 121.9583 108.8565 120.4775 120.4945 121.8909 100.8076 107.7632 125.3182 108.0121 107.7216 120.4974 100.7833 125.4619 120.4674 125.3294 109.1306 109.1025 121.0403 109.1343 109.1377 121.0486 109.1327 121.0491 121.0554 121.0715 108.8079 108.0007 121.9394 107.7549 107.7524 123.0884 108.8519 120.4601 120.491 121.9245 100.7135 107.6837 125.3283 107.6714 100.7263 125.3563 107.9341 120.5131 125.5421 120.5441 107.6904 100.7649 125.3428 107.7416 108.0422 120.4216 100.8084 125.3612 120.5252 125.4485 107.9787 108.7787 121.9222 107.6973 107.7027 123.1128 108.7976 120.4935 121.9632 120.5371 107.6737 108.7726 120.5024 107.6927 123.1262 107.9854 121.9718 108.7528 120.5341 121.9392 107.9954 107.7441 120.4845 107.7585 120.4012 100.8177 125.3792 100.8142 125.424 125.3463 120.3231 120.2982 114.2121 120.3188 114.2015 120.3454 114.2068 120.3324 114.2188 114.193 107.6726 108.0161 120.5498 100.7711 125.3286 107.7103 120.435 100.768 125.4814 125.3699 107.6985 108.8008 120.5139 107.7393 123.0834 108.0048 121.9452 108.8199 121.9078 120.5148 119.8865 120.2269 119.8865 119.8865 120.2269 119.8865 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712</array>
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                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A139 A140</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">175.0795</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">192.1142</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="299">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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="299">5 5 5 6 6 6 15 15 15 6 6 6 7 7 7 15 15 15 3 3 3 7 7 7 15 15 15 3 3 3 4 4 4 15 15 15 4 4 4 5 5 5 15 15 15 10 10 10 11 11 11 19 19 19 11 11 11 12 12 12 19 19 19 8 8 8 12 12 12 19 19 19 8 8 8 9 9 9 19 19 19 9 9 9 10 10 10 19 19 19 7 7 7 8 8 8 22 22 22 4 4 4 12 12 12 22 22 22 1 1 1 4 4 4 22 22 22 1 1 1 7 7 7 22 22 22 3 3 3 12 12 12 16 16 16 1 1 1 3 3 3 16 16 16 1 1 1 5 5 5 16 16 16 4 4 4 11 11 11 23 23 23 1 1 1 4 4 4 23 23 23 1 1 1 6 6 6 23 23 23 5 5 5 10 10 10 14 14 14 1 1 1 5 5 5 14 14 14 1 1 1 7 7 7 14 14 14 1 1 1 6 6 6 13 13 13 1 1 1 3 3 3 13 13 13 3 3 3 12 12 12 20 20 20 7 7 7 9 9 9 20 20 20 7 7 7 8 8 8 21 21 21 6 6 6 9 9 9 24 24 24 2 2 5 5 6 6 9 9 11 11 5 5 5 10 10 10 17 17 17 24 24 28 28 24 24 24 26 26 26 25 25 25 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="299">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 25 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="299">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 25 25 25 25 25 25 25 25 25 25 12 12 12 12 12 12 12 12 12 26 26 26 26 28 28 28 28 28 28 31 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="299">8 12 22 8 12 22 8 12 22 11 12 16 11 12 16 11 12 16 10 11 23 10 11 23 10 11 23 9 10 14 9 10 14 9 10 14 8 9 13 8 9 13 8 9 13 3 7 20 3 7 20 3 7 20 6 7 21 6 7 21 6 7 21 5 6 24 5 6 24 5 6 24 4 5 17 4 5 17 4 5 17 3 4 18 3 4 18 3 4 18 5 11 16 5 11 16 5 11 16 6 9 13 6 9 13 6 9 13 2 9 20 2 9 20 2 9 20 2 11 18 2 11 18 2 11 18 6 10 23 6 10 23 6 10 23 2 10 17 2 10 17 2 10 17 2 8 18 2 8 18 2 8 18 7 9 14 7 9 14 7 9 14 2 9 24 2 9 24 2 9 24 2 12 17 2 12 17 2 12 17 3 8 13 3 8 13 3 8 13 2 8 21 2 8 21 2 8 21 2 11 24 2 11 24 2 11 24 2 12 20 2 12 20 2 12 20 2 10 21 2 10 21 2 10 21 6 10 21 6 10 21 6 10 21 4 11 18 4 11 18 4 11 18 5 11 24 5 11 24 5 11 24 4 12 17 4 12 17 4 12 17 26 28 26 28 26 28 26 28 26 28 3 8 18 3 8 18 3 8 18 27 35 27 35 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="299">64.6644 0.2148 -147.5529 -0.1703 -64.6199 147.6124 -147.7389 147.8115 0.0438 -0.0124 63.3584 -147.574 -63.3546 0.0162 149.0838 147.5629 -149.0663 0.0013 -59.3246 -0.1727 151.4433 3.9977 63.1496 -145.2344 152.0752 -148.7729 2.8431 0.1081 59.3369 -151.5065 -63.1918 -3.963 145.1935 148.6752 -152.096 -2.9395 -0.0349 63.3095 -149.1141 -63.3884 -0.044 147.5325 149.0727 -147.5829 -0.0065 59.3186 -3.9619 -152.0989 0.1189 -63.1617 148.7013 -151.4638 145.2556 -2.8814 -0.0122 62.6701 -143.9766 -62.6636 0.0187 153.372 144.1128 -153.2049 0.1484 -69.2548 7.5638 149.1412 -7.5487 69.2698 -149.1527 141.5886 -141.5928 -0.0154 -0.0109 62.6196 -153.236 -62.6496 -0.0191 144.1252 153.2126 -144.1569 -0.0125 -0.1375 63.1552 -148.6952 -59.3558 3.9369 152.0864 151.4506 -145.2567 2.8929 -0.2403 64.5795 -147.8015 -64.6421 0.1777 147.7967 147.5496 -147.6306 -0.0116 0.1918 -64.5731 147.7608 64.5696 -0.1954 -147.8614 -147.5979 147.6371 -0.0289 -64.6016 0.1657 147.8302 -0.1843 64.583 -147.7525 147.6214 -147.6113 0.0532 64.6273 -0.1719 -147.8082 0.2071 -64.5922 147.7715 -147.6169 147.5839 -0.0524 0.1935 59.3222 -151.3801 -63.1223 -3.9937 145.3041 148.7695 -152.1019 -2.8042 63.1645 3.9815 -145.2287 -0.1015 -59.2845 151.5053 -148.7219 152.0951 2.8849 -63.3365 0.0087 149.0588 0.0398 63.385 -147.5649 147.5904 -149.0644 -0.0143 -0.0771 62.5637 -153.2676 -62.6915 -0.0507 144.118 153.138 -144.2212 -0.0525 69.2088 -7.5694 -149.1834 7.5692 -69.209 149.177 -141.6498 141.5719 -0.0421 -62.5642 0.0683 153.2426 0.0432 62.6757 -144.15 144.2004 -153.1671 0.0072 -0.0694 63.2022 -148.6505 -59.2938 3.9778 152.1251 151.4468 -145.2816 2.8657 62.6693 -0.0073 -153.3307 0.0389 -62.6377 144.0389 -144.0857 153.2376 -0.0858 -69.2357 7.5722 149.185 -7.5699 69.238 -149.1492 141.6527 -141.5394 0.0733 63.3382 0.0403 -149.0848 -0.0104 -63.3082 147.5667 -147.598 149.1041 -0.021 -63.1293 -3.9338 145.1667 0.1074 59.3029 -151.5966 148.7662 -152.0383 -2.9378 -0.0964 -59.3036 151.5321 63.1495 3.9423 -145.2221 -148.7601 152.0327 2.8683 -0.0303 63.3271 -149.0944 -63.339 0.0185 147.597 149.1069 -147.5357 0.0429 7.5503 -69.2299 149.1581 69.2385 -7.5417 -149.1537 -141.5642 141.6556 0.0436 -7.5801 -69.2123 141.5654 69.1811 7.5489 -141.6735 -149.1977 149.1701 -0.0523 145.5645 -34.4231 3.1356 -176.8519 -66.3787 113.6338 -138.7789 41.2336 72.7246 -107.2629 0.0627 -63.2016 148.6892 59.2934 -3.9709 -152.0801 -151.437 145.2986 -2.8105 180.0 0.0 0.0 180.0 114.1634 -5.8366 -125.8365 -65.8366 174.1634 54.1634 160.5289 -79.471 40.529 -79.4711 40.5289 160.5289 40.5289 160.529 -79.471</array>
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                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1301</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <list cmlx:templateRef="symmadapt">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1136</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">2206</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1301</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">12526.4243001617</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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 cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 153 out of a maximum of 210</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="99">0.00137 0.00197 0.00542 0.00597 0.01176 0.01991 0.02107 0.02458 0.02612 0.02878 0.03018 0.03055 0.03229 0.03287 0.03395 0.03520 0.03640 0.03821 0.03907 0.04118 0.04180 0.04260 0.04354 0.04433 0.04504 0.04544 0.04566 0.04641 0.04754 0.04773 0.04850 0.05047 0.05088 0.05146 0.05242 0.05429 0.05452 0.05644 0.05791 0.06007 0.06188 0.06657 0.07159 0.07639 0.08139 0.08465 0.09020 0.09413 0.09514 0.10180 0.10279 0.10480 0.10736 0.11260 0.11294 0.11715 0.12435 0.12830 0.13630 0.13648 0.13794 0.14087 0.14172 0.14388 0.14891 0.15188 0.15704 0.15942 0.16074 0.16202 0.16238 0.16247 0.16263 0.16272 0.16282 0.16314 0.16350 0.16424 0.16886 0.17255 0.17458 0.18285 0.19027 0.20138 0.22478 0.24293 0.30858 0.36758 0.36925 0.37293 0.37437 0.38564 0.40351 0.41379 0.48600 0.53161 0.54123 0.64349 2.37267</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-3.97810345e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="492">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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299</array>
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                     </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">0.000077 0.000009 0.001736 0.000282</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 YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.940014e-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="53">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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 24 25 25 26 26 28 28 28 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">3 4 5 6 7 15 8 9 10 11 12 19 4 7 8 12 22 5 11 12 16 6 10 11 23 7 9 10 14 8 9 13 9 12 20 10 21 11 24 12 17 18 25 26 28 27 35 29 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.7879 1.7894 1.7654 1.7916 1.7857 1.95 1.7634 1.7671 1.7817 1.7525 1.7813 1.9659 1.7824 1.7937 1.7891 1.7829 1.95 1.7829 1.7471 1.7992 1.9527 1.7667 1.7769 1.7535 1.9682 1.783 1.7779 1.7696 1.9574 1.7857 1.7827 1.9501 1.7925 1.7901 1.9497 1.7703 1.9573 1.7345 3.1148 1.7456 1.995 1.9534 1.0834 1.4962 1.4977 1.0891 1.0949 1.0907 1.098 1.5226 1.0897 1.0903 1.0912</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="138">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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="138">3 3 3 4 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 12 1 1 1 4 4 4 7 7 8 12 1 1 1 3 3 3 5 5 11 12 1 1 1 4 4 4 6 6 10 11 1 1 1 5 5 5 7 7 9 10 1 1 1 3 3 3 6 6 8 9 2 2 2 3 3 7 7 9 9 12 2 2 2 6 6 7 7 8 8 10 2 2 2 5 5 6 6 9 9 11 2 2 2 4 4 5 5 10 10 12 2 2 2 3 3 4 4 8 8 11 24 24 26 25 25 27 25 25 25 29 29 30 28 28 28 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="138">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 25 25 25 26 26 26 28 28 28 28 28 28 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="138">5 6 15 6 7 15 7 15 15 15 10 11 19 11 12 19 12 19 19 19 8 12 22 7 8 22 12 22 22 22 11 12 16 5 11 16 12 16 16 16 10 11 23 6 10 23 11 23 23 23 9 10 14 7 9 14 10 14 14 14 8 9 13 6 9 13 8 13 13 13 3 7 20 9 20 12 20 12 20 20 6 7 21 8 21 10 21 10 21 21 5 6 24 9 24 11 24 11 24 24 4 5 17 10 17 12 17 12 17 17 3 4 18 11 18 8 18 11 18 18 26 28 28 27 35 35 29 30 31 30 31 31 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="138">107.7042 107.8552 122.2036 107.8895 108.0483 121.2967 107.4762 121.3991 121.8977 122.3857 108.5428 106.6566 123.8092 106.1985 109.3605 122.164 107.8926 119.8292 121.6103 121.8088 108.0463 108.6032 121.6787 108.0046 108.6154 121.1983 107.9798 122.1784 121.6218 121.1768 105.7962 107.8151 123.5955 107.1783 105.4813 123.9229 107.7549 121.3315 121.9228 121.2627 108.5556 106.5629 123.3547 109.2901 107.9873 121.668 106.2416 122.0332 120.1847 122.0416 108.1454 107.7114 122.7048 107.541 108.2713 120.8428 107.6258 123.4179 121.5524 120.4568 108.2936 108.1964 121.488 107.9823 108.0125 121.8635 108.2454 121.6321 121.5049 121.6686 107.6756 107.5068 121.4556 107.7815 122.1871 108.0132 122.3214 107.831 121.9481 121.3693 108.3519 107.4742 120.8492 108.1643 121.5078 107.6064 123.435 107.7538 122.7311 120.4215 108.5076 108.0725 122.5647 108.1592 82.6504 106.9432 124.5447 106.8454 168.0796 82.7171 111.5425 110.9323 115.7792 111.6092 128.2033 111.5735 116.3718 111.7344 108.5905 127.7561 107.1665 107.8261 121.3282 105.5273 123.9451 107.8281 121.2048 105.7949 123.6451 121.8438 113.7981 114.9757 117.7188 109.9749 106.2719 108.9826 109.0961 103.6887 116.0373 105.876 111.7864 109.5926 110.6204 111.3009 111.3221 107.4526 108.0234 107.9641</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="138">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A139</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">14</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">122.4283</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="298">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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="298">5 5 5 6 6 6 15 15 15 6 6 6 7 7 7 15 15 15 3 3 3 7 7 7 15 15 15 3 3 3 4 4 4 15 15 15 4 4 4 5 5 5 15 15 15 10 10 10 11 11 11 19 19 19 11 11 11 12 12 12 19 19 19 8 8 8 12 12 12 19 19 19 8 8 8 9 9 9 19 19 19 9 9 9 10 10 10 19 19 19 7 7 7 8 8 8 22 22 22 4 4 4 12 12 12 22 22 22 1 1 1 4 4 4 22 22 22 1 1 1 7 7 7 22 22 22 3 3 3 12 12 12 16 16 16 1 1 1 3 3 3 16 16 16 1 1 1 5 5 5 16 16 16 4 4 4 11 11 11 23 23 23 1 1 1 4 4 4 23 23 23 1 1 1 6 6 6 23 23 23 5 5 5 10 10 10 14 14 14 1 1 1 5 5 5 14 14 14 1 1 1 7 7 7 14 14 14 1 1 1 6 6 6 13 13 13 1 1 1 3 3 3 13 13 13 3 3 3 12 12 12 20 20 20 7 7 7 9 9 9 20 20 20 7 7 7 8 8 8 21 21 21 6 6 6 9 9 9 24 24 24 2 2 5 5 6 6 9 9 11 11 5 5 5 10 10 10 17 17 17 24 24 28 28 24 24 24 26 26 26 25 25 25 29 29 29 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="298">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 25 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="298">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 25 25 25 25 25 25 25 25 25 25 12 12 12 12 12 12 12 12 12 26 26 26 26 28 28 28 28 28 28 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="298">8 12 22 8 12 22 8 12 22 11 12 16 11 12 16 11 12 16 10 11 23 10 11 23 10 11 23 9 10 14 9 10 14 9 10 14 8 9 13 8 9 13 8 9 13 3 7 20 3 7 20 3 7 20 6 7 21 6 7 21 6 7 21 5 6 24 5 6 24 5 6 24 4 5 17 4 5 17 4 5 17 3 4 18 3 4 18 3 4 18 5 11 16 5 11 16 5 11 16 6 9 13 6 9 13 6 9 13 2 9 20 2 9 20 2 9 20 2 11 18 2 11 18 2 11 18 6 10 23 6 10 23 6 10 23 2 10 17 2 10 17 2 10 17 2 8 18 2 8 18 2 8 18 7 9 14 7 9 14 7 9 14 2 9 24 2 9 24 2 9 24 2 12 17 2 12 17 2 12 17 3 8 13 3 8 13 3 8 13 2 8 21 2 8 21 2 8 21 2 11 24 2 11 24 2 11 24 2 12 20 2 12 20 2 12 20 2 10 21 2 10 21 2 10 21 6 10 21 6 10 21 6 10 21 4 11 18 4 11 18 4 11 18 5 11 24 5 11 24 5 11 24 4 12 17 4 12 17 4 12 17 26 28 26 28 26 28 26 28 26 28 3 8 18 3 8 18 3 8 18 27 35 27 35 29 30 31 29 30 31 32 33 34 32 33 34 32 33</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="298">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                  <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="-1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="B"
                                 id="a1"
                                 x3="0.582951"
                                 y3="-1.754916"
                                 z3="0.35715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a2"
                                 x3="-0.173714"
                                 y3="1.361707"
                                 z3="-0.857434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a3"
                                 x3="0.338818"
                                 y3="-0.33803"
                                 z3="1.414654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a4"
                                 x3="1.782576"
                                 y3="-0.415864"
                                 z3="0.367026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a5"
                                 x3="1.296759"
                                 y3="-1.175506"
                                 z3="-1.174006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a6"
                                 x3="-0.481925"
                                 y3="-1.562948"
                                 z3="-1.063696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a7"
                                 x3="-1.054889"
                                 y3="-1.036286"
                                 z3="0.543455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a8"
                                 x3="-0.867241"
                                 y3="0.747352"
                                 z3="0.669537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a9"
                                 x3="-1.38964"
                                 y3="0.004266"
                                 z3="-0.867466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a10"
                                 x3="0.092513"
                                 y3="-0.093188"
                                 z3="-1.694638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a11"
                                 x3="1.486182"
                                 y3="0.632947"
                                 z3="-1.047186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a12"
                                 x3="0.887248"
                                 y3="1.130513"
                                 z3="0.559845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a13"
                                 x3="-2.498072"
                                 y3="-1.98479"
                                 z3="1.435729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a14"
                                 x3="-1.238316"
                                 y3="-3.017489"
                                 z3="-2.105852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a15"
                                 x3="1.011197"
                                 y3="-3.525118"
                                 z3="1.037027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a16"
                                 x3="3.583925"
                                 y3="-0.653911"
                                 z3="1.058326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a17"
                                 x3="2.857313"
                                 y3="1.552882"
                                 z3="-2.070473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a18"
                                 x3="1.663557"
                                 y3="2.661695"
                                 z3="1.471934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a19"
                                 x3="-0.598243"
                                 y3="3.071719"
                                 z3="-1.675982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a20"
                                 x3="-2.095781"
                                 y3="1.840847"
                                 z3="1.705541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a21"
                                 x3="-3.128201"
                                 y3="0.244496"
                                 z3="-1.700786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a22"
                                 x3="0.49274"
                                 y3="-0.491061"
                                 z3="3.350384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a23"
                                 x3="2.461974"
                                 y3="-2.211451"
                                 z3="-2.333278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.000611"
                                 y3="-0.000741"
                                 z3="-2.867319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.083375"
                                 y3="-0.08534"
                                 z3="-3.930658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.080406"
                                 y3="-1.085714"
                                 z3="-4.544484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.164391"
                                 y3="-1.170313"
                                 z3="-5.607823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-0.68463"
                                 y3="0.684818"
                                 z3="-4.739108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.061038"
                                 y3="1.3628"
                                 z3="-5.283511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.381947"
                                 y3="1.239219"
                                 z3="-4.146412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-1.451252"
                                 y3="-0.213711"
                                 z3="-5.727306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.287314"
                                 y3="0.323909"
                                 z3="-6.12337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.800656"
                                 y3="-0.500806"
                                 z3="-6.526806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.798441"
                                 y3="-1.088537"
                                 z3="-5.218347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.616366"
                                 y3="-1.623179"
                                 z3="-3.987269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a35" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                        </bondArray>
                        <formula concise="C4H8B12Br11"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1056.7188</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C4H8B12Br11/c1-3-4(2)28-16-11(23)6(18)5(17)7(6,11,19)9(5,21)10(5,22)8(5,6,20)12(6,11,16,24)14(8,10,16,26)15(9,10,16,27)13(7,9,11,16)25/h2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,26,28,25,3,1,4,7,12,8,5,6,11,9,2,10,22,15,16,13,18,20,23,14,17,21,19,24/E:(6,7,8,9,10)(11,12,13,14,15)(18,19,20,21,22)(23,24,25,26,27)/CRV:2.3,4.3,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,28.2/rA:35nB6B6B6B6B6B6B6B6B6B6B6B6BrBrBrBrBrBrBrBrBrBrBrH2C3C3HCHHCHHHH/rB:;s1;s1s3;s1s4;s1s5;s1s3s6;s2s3s7;s2s6s7s8;s2s5s6s9;s2s4s5s10;s2s3s4s8s11;s7;s6;s1;s4;s11;s12;s2;s8;s9;s3;s5;s10;s24;s25;s26;s25;s28;s28;s28;s31;s31;s31;s26;/rC:.583,-1.7549,.3572;-.1737,1.3617,-.8574;.3388,-.338,1.4147;1.7826,-.4159,.367;1.2968,-1.1755,-1.174;-.4819,-1.5629,-1.0637;-1.0549,-1.0363,.5435;-.8672,.7474,.6695;-1.3896,.0043,-.8675;.0925,-.0932,-1.6946;1.4862,.6329,-1.0472;.8872,1.1305,.5598;-2.4981,-1.9848,1.4357;-1.2383,-3.0175,-2.1059;1.0112,-3.5251,1.037;3.5839,-.6539,1.0583;2.8573,1.5529,-2.0705;1.6636,2.6617,1.4719;-.5982,3.0717,-1.676;-2.0958,1.8408,1.7055;-3.1282,.2445,-1.7008;.4927,-.4911,3.3504;2.462,-2.2115,-2.3333;-.0006,-.0007,-2.8673;.0834,-.0853,-3.9307;1.0804,-1.0857,-4.5445;1.1644,-1.1703,-5.6078;-.6846,.6848,-4.7391;-.061,1.3628,-5.2835;-1.3819,1.2392,-4.1464;-1.4513,-.2137,-5.7273;-2.2873,.3239,-6.1234;-.8007,-.5008,-6.5268;-1.7984,-1.0885,-5.2183;1.6164,-1.6232,-3.9873;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C4H8B12Br11(1-)</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="-1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="0.616268"
                                 y3="1.080102"
                                 z3="-1.199789">
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                              </property>
                           </atom>
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                                 x3="-0.434263"
                                 y3="-1.108833"
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                           </atom>
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                                 x3="1.724488"
                                 y3="-0.041617"
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                           </atom>
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                                 y3="1.325473"
                                 z3="0.536807">
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                              </property>
                           </atom>
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                                 id="a5"
                                 x3="-0.662574"
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                                 z3="-0.043289">
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                              </property>
                           </atom>
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                                 y3="0.281841"
                                 z3="-1.3200">
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                              </property>
                           </atom>
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                           </atom>
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                           </atom>
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                                 z3="0.322792">
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                           </atom>
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                           </atom>
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                                 y3="-0.291636"
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                           </atom>
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                                 y3="-3.288043"
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                        <bondArray>
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                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
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                           <bond atomRefs2="a2 a8" order="S"/>
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                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a35" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                        </bondArray>
                        <formula concise="C4H8B12Br11"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1056.7188</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C4H8B12Br11/c1-3-4(2)28-16-11(23)6(18)5(17)7(6,11,19)9(5,21)10(5,22)8(5,6,20)12(6,11,16,24)14(8,10,16,26)15(9,10,16,27)13(7,9,11,16)25/h2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,26,28,25,3,1,4,7,12,8,5,6,11,9,2,10,22,15,16,13,18,20,23,14,17,21,19,24/E:(6,7,8,9,10)(11,12,13,14,15)(18,19,20,21,22)(23,24,25,26,27)/CRV:2.3,4.3,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,28.2/rA:35nB6B6B6B6B6B6B6B6B6B6B6B6BrBrBrBrBrBrBrBrBrBrBrH2C3C3HCHHCHHHH/rB:;s1;s1s3;s1s4;s1s5;s1s3s6;s2s3s7;s2s6s7s8;s2s5s6s9;s2s4s5s10;s2s3s4s8s11;s7;s6;s1;s4;s11;s12;s2;s8;s9;s3;s5;s10;s24;s25;s26;s25;s28;s28;s28;s31;s31;s31;s26;/rC:.6163,1.0801,-1.1998;-.4343,-1.1088,1.2222;1.7245,-.0416,-.3637;1.0116,1.3255,.5368;-.6626,1.5457,-.0433;-.9768,.2818,-1.32;.5105,-.6894,-1.5019;.8416,-1.5378,.0483;-.835,-1.3574,-.5381;-1.3272,.0235,.3228;-.328,.6849,1.5282;1.1508,-.2916,1.3086;.9759,-1.4682,-3.2211;-2.2902,.599,-2.7158;1.2029,2.3234,-2.5743;2.0508,2.8499,1.1496;-.939,1.4372,3.2117;2.3494,-.6179,2.804;-1.1605,-2.2978,2.5762;1.6854,-3.288,.1039;-1.9984,-2.813,-1.0881;3.6244,-.0814,-.7912;-1.6345,3.2279,-.0602;-2.4782,.0478,.5817;-3.5013,.3017,.7654;-3.9762,1.7551,.5821;-4.9993,2.0089,.7659;-4.3806,-.6515,1.159;-4.7108,-.4427,2.1551;-3.9033,-1.6089,1.1348;-5.5914,-.6573,.2074;-6.1066,-1.5913,.2914;-6.2545,.1406,.4692;-5.2543,-.5252,-.7995;-3.3693,2.4212,.3088;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0583628 0.0569685 0.0564508</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="239">-482.76059 -482.76051 -482.75955 -482.75714 -482.75628 -482.74150 -482.74104 -482.74082 -482.74063 -482.74053 -482.73554 -62.40854 -62.40794 -62.40700 -62.40458 -62.40374 -62.38905 -62.38859 -62.38838 -62.38819 -62.38809 -62.38309 -56.22416 -56.22359 -56.22265 -56.22156 -56.22140 -56.22101 -56.22090 -56.22025 -56.22005 -56.21996 -56.21941 -56.21760 -56.21757 -56.21676 -56.21672 -56.20467 -56.20421 -56.20400 -56.20381 -56.20371 -56.20206 -56.20205 -56.20160 -56.20159 -56.20138 -56.20138 -56.20120 -56.20119 -56.20110 -56.20109 -56.19873 -56.19609 -56.19609 -10.18445 -10.12394 -10.11408 -10.10541 -8.59945 -8.59832 -8.59739 -8.59496 -8.59414 -8.57952 -8.57906 -8.57885 -8.57867 -8.57856 -8.57356 -6.72052 -6.71346 -6.71322 -6.71292 -6.71167 -6.71155 -6.70074 -6.70023 -6.70011 -6.69981 -6.69959 -6.69480 -6.42711 -6.42600 -6.42508 -6.42270 -6.42189 -6.41896 -6.41879 -6.41787 -6.41755 -6.41690 -6.41663 -6.41437 -6.41427 -6.41354 -6.41342 -6.40717 -6.40671 -6.40650 -6.40631 -6.40621 -6.40125 -6.39894 -6.39891 -6.39848 -6.39846 -6.39826 -6.39824 -6.39808 -6.39807 -6.39798 -6.39796 -6.39295 -6.39294 -2.54224 -2.54103 -2.54011 -2.53974 -2.53962 -2.53861 -2.53834 -2.53772 -2.53766 -2.53744 -2.53690 -2.53518 -2.53510 -2.53437 -2.53427 -2.53313 -2.53304 -2.53181 -2.53181 -2.53085 -2.53085 -2.52840 -2.52840 -2.52756 -2.52756 -2.52221 -2.52175 -2.52153 -2.52135 -2.52125 -2.51968 -2.51966 -2.51922 -2.51920 -2.51900 -2.51899 -2.51882 -2.51881 -2.51872 -2.51871 -2.51627 -2.51373 -2.51373 -2.51303 -2.51303 -2.51257 -2.51257 -2.51236 -2.51236 -2.51218 -2.51218 -2.51208 -2.51208 -2.50704 -2.50704 -0.79414 -0.75597 -0.70914 -0.69867 -0.69522 -0.68558 -0.68278 -0.67623 -0.67500 -0.67409 -0.66736 -0.66526 -0.66487 -0.66175 -0.62226 -0.58877 -0.56517 -0.56422 -0.53466 -0.46972 -0.42346 -0.41884 -0.41616 -0.41115 -0.41064 -0.39504 -0.38551 -0.36471 -0.35389 -0.33756 -0.31998 -0.31066 -0.30795 -0.30469 -0.30274 -0.30150 -0.30036 -0.29981 -0.29778 -0.29431 -0.29192 -0.26549 -0.26394 -0.26343 -0.26327 -0.26291 -0.21486 -0.20974 -0.20852 -0.20689 -0.20635 -0.20546 -0.20265 -0.19904 -0.19308 -0.18953 -0.18931 -0.18776 -0.18567 -0.18453 -0.18358 -0.17904 -0.16970 -0.16963 -0.16911 -0.16782 -0.16739 -0.16610 -0.16566</array>
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                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-7.6272 0.4586 1.4564</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.7785</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-308.2849 -331.9039 -335.0572</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.7269 -6.0103 -0.0498</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.7971 -6.8219 -9.9752 -2.7269 -6.0103 -0.0498</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-4.5021 1.6900 -18.8313 19.0967 11.8018 20.2220 32.2877 -3.6487 -4.9794 -0.6393</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8503.5100 -7048.7463 -6918.9614 -61.6072 -40.1297 -20.8419 0.4107 75.5800 -5.7394 -2596.5274 -2626.3211 -2333.3738 5.9878 19.5908 8.0674</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="-1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="B"
                                 id="a1"
                                 x3="1.000255"
                                 y3="-1.779334"
                                 z3="0.52587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a2"
                                 x3="-0.802404"
                                 y3="0.749582"
                                 z3="-0.825326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a3"
                                 x3="0.70479"
                                 y3="-0.248718"
                                 z3="1.401333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a4"
                                 x3="1.783984"
                                 y3="-0.265147"
                                 z3="-0.017098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a5"
                                 x3="1.08529"
                                 y3="-1.404485"
                                 z3="-1.197196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a6"
                                 x3="-0.407542"
                                 y3="-2.083206"
                                 z3="-0.539854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a7"
                                 x3="-0.649498"
                                 y3="-1.380268"
                                 z3="1.080719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a8"
                                 x3="-0.892606"
                                 y3="0.379155"
                                 z3="0.896351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a9"
                                 x3="-1.570129"
                                 y3="-0.757347"
                                 z3="-0.312995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a10"
                                 x3="-0.488609"
                                 y3="-0.762181"
                                 z3="-1.714482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a11"
                                 x3="0.814916"
                                 y3="0.321498"
                                 z3="-1.347197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a12"
                                 x3="0.607648"
                                 y3="1.076656"
                                 z3="0.212845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a13"
                                 x3="-1.513322"
                                 y3="-2.383899"
                                 z3="2.512329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a14"
                                 x3="-0.99234"
                                 y3="-3.885371"
                                 z3="-1.031516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a15"
                                 x3="2.039129"
                                 y3="-3.236085"
                                 z3="1.30113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a16"
                                 x3="3.709243"
                                 y3="0.04813"
                                 z3="0.074683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a17"
                                 x3="1.432704"
                                 y3="1.171143"
                                 z3="-3.043182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a18"
                                 x3="1.209864"
                                 y3="2.901722"
                                 z3="0.562602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a19"
                                 x3="-1.813288"
                                 y3="2.198909"
                                 z3="-1.68682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a20"
                                 x3="-2.032716"
                                 y3="1.405722"
                                 z3="2.099576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a21"
                                 x3="-3.49402"
                                 y3="-1.032974"
                                 z3="-0.544803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a22"
                                 x3="1.401462"
                                 y3="0.054778"
                                 z3="3.197123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a23"
                                 x3="2.213905"
                                 y3="-2.398819"
                                 z3="-2.466558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.864734"
                                 y3="-0.807364"
                                 z3="-4.519572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.059742"
                                 y3="-0.156194"
                                 z3="-4.20078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.90124"
                                 y3="-0.80326"
                                 z3="-3.253994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.887691"
                                 y3="-0.353951"
                                 z3="-3.360199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-0.504787"
                                 y3="0.723215"
                                 z3="-5.273603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.145351"
                                 y3="1.478041"
                                 z3="-4.815908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.176702"
                                 y3="0.056131"
                                 z3="-5.829586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="0.504981"
                                 y3="1.343312"
                                 z3="-6.229649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.003658"
                                 y3="1.848697"
                                 z3="-7.050263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.125972"
                                 y3="2.083539"
                                 z3="-5.724425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.164297"
                                 y3="0.585805"
                                 z3="-6.656485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.956633"
                                 y3="-1.857164"
                                 z3="-3.545671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a35" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                        </bondArray>
                        <formula concise="C4H8B12Br11"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1056.7188</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C4H8B12Br11/c1-2-4-3-5-6(17)7(5,18)9(5,20)12(7,23)10(6,7,21)11(6,22)8(5,6,19)14(11,25)13(10,11,12,24)15(9,12,14,26)16(5,8,9,14)27-4/h4H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,28,26,25,10,6,9,5,2,7,1,8,3,4,12,11,14,21,23,19,13,15,20,22,16,18,17/E:(6,7)(8,9)(11,12)(14,15)(17,18)(19,20)(22,23)(25,26)/CRV:5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,27.2/rA:35nB6B6B6B6B6B6B6B6B6B6B6B6BrBrBrBrBr2BrBrBrBrBrBrHCCHCHHCHHHH/rB:;s1;s1s3;s1s4;s1s5;s1s3s6;s2s3s7;s2s6s7s8;s2s5s6s9;s2s4s5s10;s2s3s4s8s11;s7;s6;s1;s4;s11;s12;s2;s8;s9;s3;s5;;s17s24;s10s25;s26;s25;s28;s28;s28;s31;s31;s31;s26;/rC:1.0003,-1.7793,.5259;-.8024,.7496,-.8253;.7048,-.2487,1.4013;1.784,-.2651,-.0171;1.0853,-1.4045,-1.1972;-.4075,-2.0832,-.5399;-.6495,-1.3803,1.0807;-.8926,.3792,.8964;-1.5701,-.7573,-.313;-.4886,-.7622,-1.7145;.8149,.3215,-1.3472;.6076,1.0767,.2128;-1.5133,-2.3839,2.5123;-.9923,-3.8854,-1.0315;2.0391,-3.2361,1.3011;3.7092,.0481,.0747;1.4327,1.1711,-3.0432;1.2099,2.9017,.5626;-1.8133,2.1989,-1.6868;-2.0327,1.4057,2.0996;-3.494,-1.033,-.5448;1.4015,.0548,3.1971;2.2139,-2.3988,-2.4666;.8647,-.8074,-4.5196;.0597,-.1562,-4.2008;-.9012,-.8033,-3.254;-1.8877,-.354,-3.3602;-.5048,.7232,-5.2736;-1.1454,1.478,-4.8159;-1.1767,.0561,-5.8296;.505,1.3433,-6.2296;-.0037,1.8487,-7.0503;1.126,2.0835,-5.7244;1.1643,.5858,-6.6565;-.9566,-1.8572,-3.5457;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 3.386846 0.000000 1.787881 2.868144 0.000000 1.789360 2.893494 1.782380 0.000000 1.765417 2.888196 2.869308 1.782946 0.000000 1.791647 2.874386 2.893240 2.895065 1.766722 0.000000 1.785720 2.862280 1.793681 2.893187 2.863384 1.782953 0.000000 2.894694 1.763384 1.789108 2.900630 3.387681 2.891573 1.785683 0.000000 2.890506 1.767122 2.893593 3.402924 2.872603 1.777913 1.782703 1.792538 0.000000 2.875846 1.781710 3.375818 2.879728 1.776878 1.769584 2.867240 2.877900 1.770275 0.000000 2.820678 1.752521 2.809216 1.747114 1.753460 2.815814 3.306855 2.820012 2.814591 1.734484 0.000000 2.899793 1.781298 1.782851 1.799187 2.893512 3.403218 2.893112 1.790098 2.895304 2.880570 1.745552 0.000000 3.260305 4.632931 3.273123 4.664691 4.633855 3.260213 1.950122 3.260543 3.260576 4.641760 5.256977 4.664931 0.000000 3.291091 4.643423 4.693000 4.673654 3.240184 1.957426 3.294635 4.681111 3.261080 3.236434 4.589507 5.360047 3.883900 0.000000 1.949978 5.336822 3.273357 3.260261 3.241327 3.271782 3.274348 4.672139 4.666507 4.647964 4.600949 4.672605 3.848784 3.879770 0.000000 3.298759 4.653709 3.297705 1.952738 3.257744 4.676341 4.695854 4.686335 5.354517 4.634616 3.236294 3.270603 6.255563 6.229044 3.883235 0.000000 4.650856 3.176839 4.722243 3.368013 3.187824 4.499327 5.277482 4.642653 4.493328 3.032264 1.994974 3.360261 7.223648 5.957850 6.218075 4.020556 0.000000 4.685891 3.256881 3.299067 3.270279 4.653582 5.355457 4.696926 3.300775 4.678015 4.636174 3.234327 1.953423 6.257394 7.311330 6.237450 3.824650 4.005775 0.000000 5.351489 1.965861 4.676354 4.669037 4.650369 4.650609 4.671637 3.291190 3.268941 3.244009 3.247688 3.275532 6.222938 6.174289 7.301242 6.182806 3.665035 3.833184 0.000000 4.671193 3.240253 3.273935 4.673255 5.337408 4.666947 3.273087 1.949728 3.273126 4.650925 4.600521 3.261834 3.847254 6.235526 6.226059 6.238055 6.205813 3.887754 3.874802 0.000000 4.679947 3.240524 4.693880 5.359605 4.640444 3.260270 3.294578 3.292170 1.957310 3.236352 4.587523 4.674211 3.885128 3.825110 6.235135 7.310236 5.947490 6.231750 3.817608 3.882704 0.000000 3.265046 4.638952 1.949955 3.252675 4.641062 4.669954 3.277950 3.265199 4.670206 5.325754 4.589774 3.252736 3.861613 6.255913 3.851128 3.882722 6.339452 3.883621 6.227746 3.850096 6.257073 0.000000 3.288060 4.658775 4.675569 3.276774 1.968185 3.268606 4.671156 5.355064 4.653082 3.247735 3.257340 4.673134 6.219467 3.814340 3.863552 3.831645 3.699649 6.187055 6.161605 7.304649 6.175685 6.225551 0.000000 5.139998 4.341760 5.949352 4.627233 3.382807 4.368594 5.829612 5.816209 4.860694 3.114821 3.367607 5.100136 7.588692 5.008931 6.415486 5.470857 2.533142 6.301184 4.922800 7.556856 5.903255 7.783235 2.927090 0.000000 5.085309 3.599641 5.639886 4.526375 3.410498 4.163424 5.467688 5.212898 4.258255 2.617171 2.990220 4.615214 7.245897 5.005783 6.608684 5.624961 2.233133 5.776109 3.921065 6.820003 5.173406 7.521549 3.560520 1.083357 0.000000 4.342324 2.884357 4.955696 4.239987 2.922018 3.041143 4.380188 4.315500 3.016454 1.594381 2.801098 4.222535 6.010287 3.800936 5.942521 5.749914 3.064312 5.722767 3.507262 5.900894 3.756992 6.903302 3.587477 2.172641 1.496190 0.000000 5.047126 2.970053 5.422566 4.966428 3.823718 3.624294 4.723156 4.432365 3.090150 2.198288 3.436932 4.586938 6.224743 4.323811 6.742003 6.579191 3.667620 5.965118 3.053331 5.738173 3.311770 7.347385 4.669386 3.020856 2.130300 1.089148 0.000000 6.493210 4.458300 6.852919 5.817746 4.865444 5.503983 6.694997 6.191697 5.285324 3.856683 4.161689 5.609237 8.443461 6.282680 8.085460 6.842364 2.988191 6.461208 4.093270 7.560697 5.863553 8.708260 5.001787 2.187880 1.497666 2.562444 2.594961 0.000000 6.614280 4.070996 6.712585 5.886279 5.136126 5.613508 6.571606 5.822485 5.045158 3.881849 4.148758 5.340643 8.291745 6.565914 8.353565 7.037727 3.143741 6.041711 3.279784 6.972558 5.483045 8.527638 5.642170 3.057994 2.121640 2.775518 2.454863 1.090674 0.000000 6.964187 5.065924 7.477910 6.530995 5.358082 5.757572 7.077677 6.739680 5.590108 4.251728 4.912105 6.382503 8.697966 6.212158 8.486894 7.663740 3.976971 7.392777 4.707361 8.088619 5.872397 9.387674 5.369632 2.574727 2.055939 2.729122 2.602219 1.097993 1.746526 0.000000 7.458770 5.591822 7.797844 6.543606 5.763049 6.704289 7.886203 7.325485 6.612537 5.080065 4.997850 6.448827 9.715340 7.523409 8.946347 7.189534 3.323234 7.004297 5.171433 8.707456 7.345490 9.556570 5.575376 2.771135 2.561849 3.929345 4.103575 1.522556 2.177249 2.155213 0.000000 8.459802 6.371490 8.736735 7.558400 6.784349 7.616325 8.772468 8.130096 7.391622 5.960069 5.960484 7.329562 10.565847 8.371520 9.988681 8.233622 4.310327 7.780566 5.671325 9.382583 7.925129 10.497687 6.630937 3.770035 3.484704 4.717011 4.692314 2.162028 2.536374 2.465639 1.089741 0.000000 7.348727 5.431321 7.509544 6.206681 5.715223 6.825922 7.839658 7.128412 6.680058 5.175388 4.728813 6.044307 9.734886 7.882800 8.859497 6.666771 2.848792 6.340597 4.995479 8.464735 7.608250 9.153458 5.647020 3.142807 2.911142 4.306534 4.540164 2.170967 2.520107 3.069813 1.090329 1.757573 0.000000 7.563532 6.156066 8.113940 6.722320 5.811311 6.856199 8.186551 7.830638 7.037117 5.382617 5.327332 6.909304 10.002797 7.502185 8.871066 7.216265 3.670235 7.581607 6.013791 9.357444 7.853217 9.870757 5.250252 2.568473 2.793044 4.215791 4.589474 2.171885 3.085171 2.538620 1.091193 1.764675 1.764487 0.000000 4.518065 3.770834 5.460794 4.743029 3.144789 3.063907 4.661035 4.973608 3.469318 2.184328 3.566265 5.018039 6.106285 3.230460 5.862379 6.205441 3.889996 6.649708 4.543227 6.608570 4.015325 7.394688 3.392666 2.316881 2.086979 1.094923 1.777897 3.138195 3.573893 2.987541 4.425280 5.188809 4.961185 4.488163 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C4H8B12Br11(1-)</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="-1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="B"
                                 id="a1"
                                 x3="1.142453"
                                 y3="-1.373281"
                                 z3="-0.02589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a2"
                                 x3="-0.830725"
                                 y3="1.374948"
                                 z3="0.130718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a3"
                                 x3="1.390559"
                                 y3="0.037655"
                                 z3="-1.095574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a4"
                                 x3="-0.03991"
                                 y3="-1.002405"
                                 z3="-1.316733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a5"
                                 x3="-0.586956"
                                 y3="-1.497578"
                                 z3="0.306363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a6"
                                 x3="0.470572"
                                 y3="-0.776224"
                                 z3="1.52398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a7"
                                 x3="1.711344"
                                 y3="0.172409"
                                 z3="0.664037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a8"
                                 x3="0.896387"
                                 y3="1.505662"
                                 z3="-0.200221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a9"
                                 x3="0.318763"
                                 y3="0.991967"
                                 z3="1.417078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a10"
                                 x3="-1.101006"
                                 y3="-0.038742"
                                 z3="1.180919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a11"
                                 x3="-1.354061"
                                 y3="-0.161306"
                                 z3="-0.530624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a12"
                                 x3="-0.193251"
                                 y3="0.786951"
                                 z3="-1.425209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a13"
                                 x3="3.518966"
                                 y3="0.369293"
                                 z3="1.368819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a14"
                                 x3="0.792962"
                                 y3="-1.675152"
                                 z3="3.232638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a15"
                                 x3="2.276204"
                                 y3="-2.957272"
                                 z3="-0.115313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a16"
                                 x3="-0.328945"
                                 y3="-2.140717"
                                 z3="-2.876826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a17"
                                 x3="-3.31156"
                                 y3="-0.336772"
                                 z3="-0.873164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a18"
                                 x3="-0.656359"
                                 y3="1.662831"
                                 z3="-3.108725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a19"
                                 x3="-2.044039"
                                 y3="2.918076"
                                 z3="0.236719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a20"
                                 x3="1.748787"
                                 y3="3.235085"
                                 z3="-0.489962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a21"
                                 x3="0.465209"
                                 y3="2.128996"
                                 z3="3.003515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a22"
                                 x3="2.822488"
                                 y3="0.080525"
                                 z3="-2.418474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a23"
                                 x3="-1.510685"
                                 y3="-3.209169"
                                 z3="0.607912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.82277"
                                 y3="-1.549342"
                                 z3="1.291356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.677287"
                                 y3="-0.476337"
                                 z3="1.325392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.437237"
                                 y3="-0.057909"
                                 z3="2.050498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.578329"
                                 y3="0.928444"
                                 z3="2.490322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.922306"
                                 y3="0.323635"
                                 z3="1.555549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.711454"
                                 y3="1.375852"
                                 z3="1.360739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.084922"
                                 y3="0.2454"
                                 z3="2.63861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.166803"
                                 y3="-0.149479"
                                 z3="0.816922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.044572"
                                 y3="0.403436"
                                 z3="1.150601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.072083"
                                 y3="0.005222"
                                 z3="-0.258212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.350892"
                                 y3="-1.211138"
                                 z3="0.989245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.290021"
                                 y3="-0.788007"
                                 z3="2.853083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a35" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                        </bondArray>
                        <formula concise="C4H8B12Br11"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1056.7188</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C4H8B12Br11/c1-2-4-3-5-6(17)7(5,18)9(5,20)12(7,23)10(6,7,21)11(6,22)8(5,6,19)14(11,25)13(10,11,12,24)15(9,12,14,26)16(5,8,9,14)27-4/h4H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,28,26,25,10,6,9,5,2,7,1,8,3,4,12,11,14,21,23,19,13,15,20,22,16,18,17/E:(6,7)(8,9)(11,12)(14,15)(17,18)(19,20)(22,23)(25,26)/CRV:5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,27.2/rA:35nB6B6B6B6B6B6B6B6B6B6B6B6BrBrBrBrBr2BrBrBrBrBrBrHCCHCHHCHHHH/rB:;s1;s1s3;s1s4;s1s5;s1s3s6;s2s3s7;s2s6s7s8;s2s5s6s9;s2s4s5s10;s2s3s4s8s11;s7;s6;s1;s4;s11;s12;s2;s8;s9;s3;s5;;s17s24;s10s25;s26;s25;s28;s28;s28;s31;s31;s31;s26;/rC:1.1425,-1.3733,-.0259;-.8307,1.3749,.1307;1.3906,.0377,-1.0956;-.0399,-1.0024,-1.3167;-.587,-1.4976,.3064;.4706,-.7762,1.524;1.7113,.1724,.664;.8964,1.5057,-.2002;.3188,.992,1.4171;-1.101,-.0387,1.1809;-1.3541,-.1613,-.5306;-.1933,.787,-1.4252;3.519,.3693,1.3688;.793,-1.6752,3.2326;2.2762,-2.9573,-.1153;-.3289,-2.1407,-2.8768;-3.3116,-.3368,-.8732;-.6564,1.6628,-3.1087;-2.044,2.9181,.2367;1.7488,3.2351,-.49;.4652,2.129,3.0035;2.8225,.0805,-2.4185;-1.5107,-3.2092,.6079;-3.8228,-1.5493,1.2914;-3.6773,-.4763,1.3254;-2.4372,-.0579,2.0505;-2.5783,.9284,2.4903;-4.9223,.3236,1.5555;-4.7115,1.3759,1.3607;-5.0849,.2454,2.6386;-6.1668,-.1495,.8169;-7.0446,.4034,1.1506;-6.0721,.0052,-.2582;-6.3509,-1.2111,.9892;-2.29,-.788,2.8531;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0612678 0.0562574 0.0539191</array>
                  </module>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">5 5 5 5 5 5 5 5 5 5 5 5 35 35 35 35 35 35 35 35 35 35 35 1 6 6 1 6 1 1 6 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000090140 0.000078828 -0.001381922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001780902 -0.003819825 0.007322226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000298437 -0.000341308 0.001911535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000093460 -0.000281625 -0.001211696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003794265 0.003098143 0.011876216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002282451 0.001182748 0.009126130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000562098 -0.000064893 -0.001335560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000409818 -0.000128918 -0.001652404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004294435 -0.001442587 0.007186225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004954927 -0.004776162 0.014179937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000887449 -0.002161739 0.008939338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000128663 -0.000329943 -0.001264542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000769569 -0.000447061 0.001068249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000365684 -0.000395232 0.000348912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000293821 -0.001060343 0.001062401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001015894 -0.000182882 0.001093945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002316 0.000145963 0.000242214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000336436 0.000719396 0.001019107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000078949 0.000511368 -0.000667063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000616323 0.000501137 0.000967381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000571080 0.000057286 -0.001107567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000023169 -0.000011577 0.000948931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025831607 -0.019517031 0.045249925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008345612 0.008118248 -0.023314808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.161588571 -0.151874353 -0.067954430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.165488879 0.164832298 -0.015302142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006211764 0.006545255 -0.007582184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.063751416 0.038990691 -0.037143387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004190025 0.015826969 -0.006726734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010203375 0.012777539 0.002724781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001788761 0.011790628 0.003150075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010709099 0.005643020 -0.007811812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005538969 -0.005238350 -0.009720417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005076781 -0.009568356 0.004379994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.065387116 -0.069177332 0.061379145</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.165488879</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.035762168</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-28772.5316960</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT14026724S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-05-12T17:32:23.000</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">B B B B B B B B B B B B Br Br Br Br Br Br Br Br Br Br Br H C C H C H H C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.004295 0.112427 -0.021448 0.022857 0.008381 0.118358 0.038599 -0.027586 0.119403 0.139700 0.092670 0.062402 -0.165711 -0.152346 -0.165412 -0.164474 -0.149639 -0.165394 -0.146145 -0.161853 -0.147443 -0.159921 -0.131261 -0.147185 0.113928 -0.290480 0.100361 -0.125234 0.101976 0.073452 -0.257736 0.080231 0.074746 0.117249 0.206825</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="239">-482.83585 -482.75350 -482.75200 -482.74296 -482.74276 -482.73995 -482.73937 -482.73305 -482.73294 -482.73114 -482.72995 -62.48213 -62.40098 -62.39944 -62.39050 -62.39031 -62.38746 -62.38689 -62.38060 -62.38050 -62.37869 -62.37751 -56.29734 -56.29661 -56.29454 -56.21653 -56.21501 -56.21409 -56.21398 -56.21255 -56.21246 -56.20611 -56.20592 -56.20356 -56.20348 -56.20335 -56.20328 -56.20305 -56.20247 -56.20054 -56.20045 -56.19996 -56.19988 -56.19622 -56.19611 -56.19432 -56.19362 -56.19361 -56.19351 -56.19350 -56.19313 -56.19170 -56.19169 -56.19052 -56.19051 -10.20428 -10.14247 -10.12777 -10.10473 -8.67182 -8.59132 -8.58977 -8.58094 -8.58075 -8.57786 -8.57728 -8.57106 -8.57095 -8.56915 -8.56797 -6.70395 -6.69729 -6.69705 -6.69600 -6.69530 -6.69098 -6.69053 -6.69005 -6.68996 -6.68937 -6.68777 -6.66514 -6.49745 -6.49533 -6.48893 -6.41868 -6.41714 -6.41102 -6.41072 -6.40943 -6.40920 -6.40853 -6.40834 -6.40535 -6.40478 -6.40049 -6.40028 -6.40027 -6.40008 -6.39868 -6.39857 -6.39747 -6.39723 -6.39688 -6.39680 -6.39666 -6.39560 -6.39049 -6.39047 -6.39040 -6.39035 -6.38858 -6.38854 -6.38740 -6.38737 -2.61389 -2.61376 -2.60849 -2.60684 -2.60564 -2.53374 -2.53220 -2.53148 -2.53123 -2.52991 -2.52972 -2.52507 -2.52507 -2.52356 -2.52351 -2.52351 -2.52337 -2.52116 -2.52097 -2.52095 -2.52079 -2.52040 -2.51982 -2.51805 -2.51784 -2.51746 -2.51728 -2.51451 -2.51451 -2.51431 -2.51431 -2.51372 -2.51361 -2.51182 -2.51151 -2.51151 -2.51121 -2.51119 -2.51111 -2.51107 -2.51092 -2.51092 -2.51064 -2.50931 -2.50928 -2.50813 -2.50810 -2.50460 -2.50459 -2.50449 -2.50449 -2.50267 -2.50267 -2.50149 -2.50149 -0.79945 -0.74968 -0.73328 -0.69699 -0.69060 -0.68173 -0.67934 -0.66948 -0.66763 -0.66685 -0.66142 -0.65941 -0.65617 -0.65543 -0.60585 -0.55573 -0.55176 -0.55121 -0.53354 -0.43975 -0.42465 -0.41724 -0.40861 -0.40473 -0.40272 -0.39482 -0.38433 -0.36053 -0.34658 -0.33820 -0.32307 -0.31918 -0.31512 -0.29956 -0.29851 -0.29428 -0.29230 -0.29165 -0.29108 -0.28985 -0.27940 -0.27283 -0.26558 -0.25709 -0.25573 -0.25148 -0.25084 -0.24744 -0.23866 -0.20283 -0.20100 -0.19910 -0.19876 -0.19630 -0.19068 -0.18861 -0.18325 -0.18220 -0.18047 -0.17966 -0.17850 -0.17746 -0.16444 -0.16348 -0.16279 -0.16231 -0.16116 -0.16029 -0.16020</array>
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5.69397 5.72392 5.76169 5.76934 5.80353 5.86082 7.92882 8.00416 8.01367 8.03684 8.08008 8.11751 8.12370 8.12530 8.13982 8.14623 8.15403 14.78247 14.78814 14.79126 14.80029 14.80895 14.87143 14.89062 14.91613 14.96975 14.99980 15.07527 15.60604 23.06983 23.46579 23.65741 23.74483</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">B B B B B B B B B B B B Br Br Br Br Br Br Br Br Br Br Br H C C H C H H C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">0.015876 0.167878 0.108444 -0.105685 0.228440 -0.019284 -0.069509 -0.030416 0.062455 0.114049 0.120314 -0.057957 -0.171205 -0.195780 -0.173572 -0.167479 0.102434 -0.169016 -0.207586 -0.171858 -0.204250 -0.172044 -0.215993 0.197474 -0.036230 -0.272889 0.107439 -0.080144 0.098954 0.087650 -0.264180 0.085929 0.086949 0.078517 0.122275</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-10.6306 -0.7292 1.8646</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.8175</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-299.7665 -339.5743 -330.6967</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.5046 -10.1474 -0.5294</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">23.5793 -16.2284 -7.3509 2.5046 -10.1474 -0.5294</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-68.1772 1.6602 -45.4037 28.7556 -6.3302 19.5150 -1.9748 -1.4296 -18.6850 1.3052</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9050.9180 -6994.6440 -6607.8770 0.5715 4.7712 -3.7517 0.6462 119.2195 -1.6494 -2766.3331 -2616.8388 -2272.6346 -0.7859 45.5358 2.9382</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               <property dictRef="cc:virtualorbs">
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               <property dictRef="cc:occupiedorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.379E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.17E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.8092966,-9.3649412,19.1742378,2.0714289,1.2175084,-4.5124514</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C4H8B12Br11)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2442687 0.9595251 -4.1391401</array>
               </module>
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            <molecule formalCharge="-1" id="mol9999" spinMultiplicity="1">
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                        id="a1"
                        x3="1.00025489"
                        y3="-1.7793336"
                        z3="0.52587016">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000111120 -0.000012007 0.000029183</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000007626 0.000061388 0.000048450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000002312 -0.000005023 0.000001620</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000021243 0.000002161 0.000010845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002732 0.000002525 0.000007844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000164 0.000005027 -0.000009078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000007436 0.000024480 0.000012948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000013350 -0.000006827 -0.000011749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000028912 0.000015016 0.000003134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002939 0.000011188 -0.000004543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003077 -0.000003061 0.000019035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000006521 0.000007030 -0.000006271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000020207 -0.000007093 -0.000003143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000037581 -0.000013484 -0.000009988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000055893 -0.000010346 0.000076229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000012931 -0.000080935 -0.000023313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002918 -0.000001772 -0.000006513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003344 -0.000039921 -0.000091640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000013391 0.000008608 0.000018355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000005650 0.000027821 0.000003818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000015061 0.000012932 0.000016969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000667 -0.000000110 0.000002892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000003174 -0.000002109 -0.000001146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000002594 -0.000005348 0.000001658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000001836 0.000046691 -0.000000069</array>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a2"
                        x3="-0.80240386"
                        y3="0.74958183"
                        z3="-0.82532609"/>
                  <atom elementType="B"
                        id="a3"
                        x3="0.70478999"
                        y3="-0.24871798"
                        z3="1.4013333"/>
                  <atom elementType="B"
                        id="a4"
                        x3="1.78398418"
                        y3="-0.2651465"
                        z3="-0.01709812"/>
                  <atom elementType="B"
                        id="a5"
                        x3="1.08528976"
                        y3="-1.40448494"
                        z3="-1.19719584"/>
                  <atom elementType="B"
                        id="a6"
                        x3="-0.40754233"
                        y3="-2.08320581"
                        z3="-0.53985412"/>
                  <atom elementType="B"
                        id="a7"
                        x3="-0.64949753"
                        y3="-1.38026761"
                        z3="1.08071923"/>
                  <atom elementType="B"
                        id="a8"
                        x3="-0.89260645"
                        y3="0.37915541"
                        z3="0.89635094"/>
                  <atom elementType="B"
                        id="a9"
                        x3="-1.57012877"
                        y3="-0.75734687"
                        z3="-0.31299471"/>
                  <atom elementType="B"
                        id="a10"
                        x3="-0.48860851"
                        y3="-0.76218081"
                        z3="-1.71448155"/>
                  <atom elementType="B"
                        id="a11"
                        x3="0.81491643"
                        y3="0.32149841"
                        z3="-1.3471969"/>
                  <atom elementType="B"
                        id="a12"
                        x3="0.60764835"
                        y3="1.07665572"
                        z3="0.21284466"/>
                  <atom elementType="Br"
                        id="a13"
                        x3="-1.51332241"
                        y3="-2.38389868"
                        z3="2.51232929"/>
                  <atom elementType="Br"
                        id="a14"
                        x3="-0.99233997"
                        y3="-3.88537072"
                        z3="-1.0315156"/>
                  <atom elementType="Br"
                        id="a15"
                        x3="2.0391294"
                        y3="-3.23608513"
                        z3="1.30112978"/>
                  <atom elementType="Br"
                        id="a16"
                        x3="3.70924291"
                        y3="0.04812974"
                        z3="0.07468315"/>
                  <atom elementType="Br"
                        id="a17"
                        x3="1.43270387"
                        y3="1.17114326"
                        z3="-3.04318179"/>
                  <atom elementType="Br"
                        id="a18"
                        x3="1.20986449"
                        y3="2.90172248"
                        z3="0.56260166"/>
                  <atom elementType="Br"
                        id="a19"
                        x3="-1.81328824"
                        y3="2.19890908"
                        z3="-1.6868202"/>
                  <atom elementType="Br"
                        id="a20"
                        x3="-2.03271556"
                        y3="1.40572216"
                        z3="2.09957601"/>
                  <atom elementType="Br"
                        id="a21"
                        x3="-3.49402023"
                        y3="-1.03297355"
                        z3="-0.544803"/>
                  <atom elementType="Br"
                        id="a22"
                        x3="1.40146206"
                        y3="0.05477766"
                        z3="3.19712336"/>
                  <atom elementType="Br"
                        id="a23"
                        x3="2.21390459"
                        y3="-2.39881908"
                        z3="-2.46655837"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.86473374"
                        y3="-0.80736376"
                        z3="-4.51957175"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.05974188"
                        y3="-0.15619444"
                        z3="-4.20077971"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.90124029"
                        y3="-0.80326023"
                        z3="-3.25399379"/>
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                        id="a27"
                        x3="-1.88769142"
                        y3="-0.35395112"
                        z3="-3.36019898"/>
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                        id="a28"
                        x3="-0.50478702"
                        y3="0.72321458"
                        z3="-5.27360255"/>
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                        id="a29"
                        x3="-1.14535068"
                        y3="1.47804121"
                        z3="-4.81590772"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.17670218"
                        y3="0.05613133"
                        z3="-5.82958598"/>
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                        id="a31"
                        x3="0.50498123"
                        y3="1.3433118"
                        z3="-6.2296491"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.00365806"
                        y3="1.84869708"
                        z3="-7.05026314"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.12597194"
                        y3="2.08353949"
                        z3="-5.7244251"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.16429652"
                        y3="0.58580461"
                        z3="-6.65648526"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.95663272"
                        y3="-1.85716411"
                        z3="-3.54567068"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1056.7188</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C4H8B12Br11/c1-2-4-3-5-6(17)7(5,18)9(5,20)12(7,23)10(6,7,21)11(6,22)8(5,6,19)14(11,25)13(10,11,12,24)15(9,12,14,26)16(5,8,9,14)27-4/h4H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,28,26,25,10,6,9,5,2,7,1,8,3,4,12,11,14,21,23,19,13,15,20,22,16,18,17/E:(6,7)(8,9)(11,12)(14,15)(17,18)(19,20)(22,23)(25,26)/CRV:5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,27.2/rA:35nB6B6B6B6B6B6B6B6B6B6B6B6BrBrBrBrBr2BrBrBrBrBrBrHCCHCHHCHHHH/rB:;s1;s1s3;s1s4;s1s5;s1s3s6;s2s3s7;s2s6s7s8;s2s5s6s9;s2s4s5s10;s2s3s4s8s11;s7;s6;s1;s4;s11;s12;s2;s8;s9;s3;s5;;s17s24;s10s25;s26;s25;s28;s28;s28;s31;s31;s31;s26;/rC:1.0003,-1.7793,.5259;-.8024,.7496,-.8253;.7048,-.2487,1.4013;1.784,-.2651,-.0171;1.0853,-1.4045,-1.1972;-.4075,-2.0832,-.5399;-.6495,-1.3803,1.0807;-.8926,.3792,.8964;-1.5701,-.7573,-.313;-.4886,-.7622,-1.7145;.8149,.3215,-1.3472;.6076,1.0767,.2128;-1.5133,-2.3839,2.5123;-.9923,-3.8854,-1.0315;2.0391,-3.2361,1.3011;3.7092,.0481,.0747;1.4327,1.1711,-3.0432;1.2099,2.9017,.5626;-1.8133,2.1989,-1.6868;-2.0327,1.4057,2.0996;-3.494,-1.033,-.5448;1.4015,.0548,3.1971;2.2139,-2.3988,-2.4666;.8647,-.8074,-4.5196;.0597,-.1562,-4.2008;-.9012,-.8033,-3.254;-1.8877,-.354,-3.3602;-.5048,.7232,-5.2736;-1.1454,1.478,-4.8159;-1.1767,.0561,-5.8296;.505,1.3433,-6.2296;-.0037,1.8487,-7.0503;1.126,2.0835,-5.7244;1.1643,.5858,-6.6565;-.9566,-1.8572,-3.5457;</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 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-PAUL22</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">MY119NOKO</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Title</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C4H8B12Br11)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2TZVPP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#N</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=AllCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">RB3LYP/def2TZVPP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="-1"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="B"
                        id="a1"
                        x3="1.000255"
                        y3="-1.779334"
                        z3="0.52587">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a2"
                        x3="-0.802404"
                        y3="0.749582"
                        z3="-0.825326">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a3"
                        x3="0.70479"
                        y3="-0.248718"
                        z3="1.401333">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a4"
                        x3="1.783984"
                        y3="-0.265147"
                        z3="-0.017098">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a5"
                        x3="1.08529"
                        y3="-1.404485"
                        z3="-1.197196">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a6"
                        x3="-0.407542"
                        y3="-2.083206"
                        z3="-0.539854">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a7"
                        x3="-0.649498"
                        y3="-1.380268"
                        z3="1.080719">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a8"
                        x3="-0.892606"
                        y3="0.379155"
                        z3="0.896351">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a9"
                        x3="-1.570129"
                        y3="-0.757347"
                        z3="-0.312995">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a10"
                        x3="-0.488609"
                        y3="-0.762181"
                        z3="-1.714482">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a11"
                        x3="0.814916"
                        y3="0.321498"
                        z3="-1.347197">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a12"
                        x3="0.607648"
                        y3="1.076656"
                        z3="0.212845">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a13"
                        x3="-1.513322"
                        y3="-2.383899"
                        z3="2.512329">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a14"
                        x3="-0.99234"
                        y3="-3.885371"
                        z3="-1.031516">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a15"
                        x3="2.039129"
                        y3="-3.236085"
                        z3="1.30113">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a16"
                        x3="3.709243"
                        y3="0.04813"
                        z3="0.074683">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a17"
                        x3="1.432704"
                        y3="1.171143"
                        z3="-3.043182">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a18"
                        x3="1.209864"
                        y3="2.901722"
                        z3="0.562602">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a19"
                        x3="-1.813288"
                        y3="2.198909"
                        z3="-1.68682">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a20"
                        x3="-2.032716"
                        y3="1.405722"
                        z3="2.099576">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a21"
                        x3="-3.49402"
                        y3="-1.032974"
                        z3="-0.544803">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a22"
                        x3="1.401462"
                        y3="0.054778"
                        z3="3.197123">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a23"
                        x3="2.213905"
                        y3="-2.398819"
                        z3="-2.466558">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a24"
                        x3="0.864734"
                        y3="-0.807364"
                        z3="-4.519572">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a25"
                        x3="0.059742"
                        y3="-0.156194"
                        z3="-4.20078">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.90124"
                        y3="-0.80326"
                        z3="-3.253994">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.887691"
                        y3="-0.353951"
                        z3="-3.360199">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a28"
                        x3="-0.504787"
                        y3="0.723215"
                        z3="-5.273603">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.145351"
                        y3="1.478041"
                        z3="-4.815908">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.176702"
                        y3="0.056131"
                        z3="-5.829586">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a31"
                        x3="0.504981"
                        y3="1.343312"
                        z3="-6.229649">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.003658"
                        y3="1.848697"
                        z3="-7.050263">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a33"
                        x3="1.125972"
                        y3="2.083539"
                        z3="-5.724425">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a34"
                        x3="1.164297"
                        y3="0.585805"
                        z3="-6.656485">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.956633"
                        y3="-1.857164"
                        z3="-3.545671">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
               </bondArray>
               <formula concise="C4H8B12Br11"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1056.7188</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C4H8B12Br11/c1-2-4-3-5-6(17)7(5,18)9(5,20)12(7,23)10(6,7,21)11(6,22)8(5,6,19)14(11,25)13(10,11,12,24)15(9,12,14,26)16(5,8,9,14)27-4/h4H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,28,26,25,10,6,9,5,2,7,1,8,3,4,12,11,14,21,23,19,13,15,20,22,16,18,17/E:(6,7)(8,9)(11,12)(14,15)(17,18)(19,20)(22,23)(25,26)/CRV:5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,27.2/rA:35nB6B6B6B6B6B6B6B6B6B6B6B6BrBrBrBrBr2BrBrBrBrBrBrHCCHCHHCHHHH/rB:;s1;s1s3;s1s4;s1s5;s1s3s6;s2s3s7;s2s6s7s8;s2s5s6s9;s2s4s5s10;s2s3s4s8s11;s7;s6;s1;s4;s11;s12;s2;s8;s9;s3;s5;;s17s24;s10s25;s26;s25;s28;s28;s28;s31;s31;s31;s26;/rC:1.0003,-1.7793,.5259;-.8024,.7496,-.8253;.7048,-.2487,1.4013;1.784,-.2651,-.0171;1.0853,-1.4045,-1.1972;-.4075,-2.0832,-.5399;-.6495,-1.3803,1.0807;-.8926,.3792,.8964;-1.5701,-.7573,-.313;-.4886,-.7622,-1.7145;.8149,.3215,-1.3472;.6076,1.0767,.2128;-1.5133,-2.3839,2.5123;-.9923,-3.8854,-1.0315;2.0391,-3.2361,1.3011;3.7092,.0481,.0747;1.4327,1.1711,-3.0432;1.2099,2.9017,.5626;-1.8133,2.1989,-1.6868;-2.0327,1.4057,2.0996;-3.494,-1.033,-.5448;1.4015,.0548,3.1971;2.2139,-2.3988,-2.4666;.8647,-.8074,-4.5196;.0597,-.1562,-4.2008;-.9012,-.8033,-3.254;-1.8877,-.354,-3.3602;-.5048,.7232,-5.2736;-1.1454,1.478,-4.8159;-1.1767,.0561,-5.8296;.505,1.3433,-6.2296;-.0037,1.8487,-7.0503;1.126,2.0835,-5.7244;1.1643,.5858,-6.6565;-.9566,-1.8572,-3.5457;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Title</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge = -1 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 24 25 25 26 26 28 28 28 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">3 4 5 6 7 15 8 9 10 11 12 19 4 7 8 12 22 5 11 12 16 6 10 11 23 7 9 10 14 8 9 13 9 12 20 10 21 11 24 12 17 18 25 26 28 27 35 29 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.7879 1.7894 1.7654 1.7916 1.7857 1.95 1.7634 1.7671 1.7817 1.7525 1.7813 1.9659 1.7824 1.7937 1.7891 1.7829 1.95 1.7829 1.7471 1.7992 1.9527 1.7667 1.7769 1.7535 1.9682 1.783 1.7779 1.7696 1.9574 1.7857 1.7827 1.9501 1.7925 1.7901 1.9497 1.7703 1.9573 1.7345 3.1148 1.7456 1.995 1.9534 1.0834 1.4962 1.4977 1.0891 1.0949 1.0907 1.098 1.5226 1.0897 1.0903 1.0912</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="138">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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="138">3 3 3 4 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 12 1 1 1 4 4 4 7 7 8 12 1 1 1 3 3 3 5 5 11 12 1 1 1 4 4 4 6 6 10 11 1 1 1 5 5 5 7 7 9 10 1 1 1 3 3 3 6 6 8 9 2 2 2 3 3 7 7 9 9 12 2 2 2 6 6 7 7 8 8 10 2 2 2 5 5 6 6 9 9 11 2 2 2 4 4 5 5 10 10 12 2 2 2 3 3 4 4 8 8 11 24 24 26 25 25 27 25 25 25 29 29 30 28 28 28 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="138">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 25 25 25 26 26 26 28 28 28 28 28 28 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="138">5 6 15 6 7 15 7 15 15 15 10 11 19 11 12 19 12 19 19 19 8 12 22 7 8 22 12 22 22 22 11 12 16 5 11 16 12 16 16 16 10 11 23 6 10 23 11 23 23 23 9 10 14 7 9 14 10 14 14 14 8 9 13 6 9 13 8 13 13 13 3 7 20 9 20 12 20 12 20 20 6 7 21 8 21 10 21 10 21 21 5 6 24 9 24 11 24 11 24 24 4 5 17 10 17 12 17 12 17 17 3 4 18 11 18 8 18 11 18 18 26 28 28 27 35 35 29 30 31 30 31 31 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="138">107.7042 107.8552 122.2036 107.8895 108.0483 121.2967 107.4762 121.3991 121.8977 122.3857 108.5428 106.6566 123.8092 106.1985 109.3605 122.164 107.8926 119.8292 121.6103 121.8088 108.0463 108.6032 121.6787 108.0046 108.6154 121.1983 107.9798 122.1784 121.6218 121.1768 105.7962 107.8151 123.5955 107.1783 105.4813 123.9229 107.7549 121.3315 121.9228 121.2627 108.5556 106.5629 123.3547 109.2901 107.9873 121.668 106.2416 122.0332 120.1847 122.0416 108.1454 107.7114 122.7048 107.541 108.2713 120.8428 107.6258 123.4179 121.5524 120.4568 108.2936 108.1964 121.488 107.9823 108.0125 121.8635 108.2454 121.6321 121.5049 121.6686 107.6756 107.5068 121.4556 107.7815 122.1871 108.0132 122.3214 107.831 121.9481 121.3693 108.3519 107.4742 120.8492 108.1643 121.5078 107.6064 123.435 107.7538 122.7311 120.4215 108.5076 108.0725 122.5647 108.1592 82.6504 106.9432 124.5447 106.8454 168.0796 82.7171 111.5425 110.9323 115.7792 111.6092 128.2033 111.5735 116.3718 111.7344 108.5905 127.7561 107.1665 107.8261 121.3282 105.5273 123.9451 107.8281 121.2048 105.7949 123.6451 121.8438 113.7981 114.9757 117.7188 109.9749 106.2719 108.9826 109.0961 103.6887 116.0373 105.876 111.7864 109.5926 110.6204 111.3009 111.3221 107.4526 108.0234 107.9641</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="138">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A139 A140</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">122.4283</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">35.0199</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="299">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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="299">5 5 5 6 6 6 15 15 15 6 6 6 7 7 7 15 15 15 3 3 3 7 7 7 15 15 15 3 3 3 4 4 4 15 15 15 4 4 4 5 5 5 15 15 15 10 10 10 11 11 11 19 19 19 11 11 11 12 12 12 19 19 19 8 8 8 12 12 12 19 19 19 8 8 8 9 9 9 19 19 19 9 9 9 10 10 10 19 19 19 7 7 7 8 8 8 22 22 22 4 4 4 12 12 12 22 22 22 1 1 1 4 4 4 22 22 22 1 1 1 7 7 7 22 22 22 3 3 3 12 12 12 16 16 16 1 1 1 3 3 3 16 16 16 1 1 1 5 5 5 16 16 16 4 4 4 11 11 11 23 23 23 1 1 1 4 4 4 23 23 23 1 1 1 6 6 6 23 23 23 5 5 5 10 10 10 14 14 14 1 1 1 5 5 5 14 14 14 1 1 1 7 7 7 14 14 14 1 1 1 6 6 6 13 13 13 1 1 1 3 3 3 13 13 13 3 3 3 12 12 12 20 20 20 7 7 7 9 9 9 20 20 20 7 7 7 8 8 8 21 21 21 6 6 6 9 9 9 24 24 24 2 2 5 5 6 6 9 9 11 11 5 5 5 10 10 10 17 17 17 24 24 28 28 24 24 24 26 26 26 25 25 25 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="299">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 25 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="299">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 25 25 25 25 25 25 25 25 25 25 12 12 12 12 12 12 12 12 12 26 26 26 26 28 28 28 28 28 28 31 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="299">8 12 22 8 12 22 8 12 22 11 12 16 11 12 16 11 12 16 10 11 23 10 11 23 10 11 23 9 10 14 9 10 14 9 10 14 8 9 13 8 9 13 8 9 13 3 7 20 3 7 20 3 7 20 6 7 21 6 7 21 6 7 21 5 6 24 5 6 24 5 6 24 4 5 17 4 5 17 4 5 17 3 4 18 3 4 18 3 4 18 5 11 16 5 11 16 5 11 16 6 9 13 6 9 13 6 9 13 2 9 20 2 9 20 2 9 20 2 11 18 2 11 18 2 11 18 6 10 23 6 10 23 6 10 23 2 10 17 2 10 17 2 10 17 2 8 18 2 8 18 2 8 18 7 9 14 7 9 14 7 9 14 2 9 24 2 9 24 2 9 24 2 12 17 2 12 17 2 12 17 3 8 13 3 8 13 3 8 13 2 8 21 2 8 21 2 8 21 2 11 24 2 11 24 2 11 24 2 12 20 2 12 20 2 12 20 2 10 21 2 10 21 2 10 21 6 10 21 6 10 21 6 10 21 4 11 18 4 11 18 4 11 18 5 11 24 5 11 24 5 11 24 4 12 17 4 12 17 4 12 17 26 28 26 28 26 28 26 28 26 28 3 8 18 3 8 18 3 8 18 27 35 27 35 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="299">63.7088 -0.0191 -148.1838 0.8365 -62.8913 148.9439 -148.3632 147.909 -0.2558 1.6036 63.433 -146.3536 -61.5917 0.2377 150.4511 149.3868 -148.7837 1.4297 -62.9957 -0.9945 148.1449 0.5486 62.5497 -148.3109 148.7656 -149.2333 -0.0939 -0.498 62.7677 -150.363 -63.6352 -0.3695 146.4998 148.8156 -147.9187 -1.0494 -0.3982 63.468 -148.3844 -63.9522 -0.086 148.0616 148.214 -147.9198 0.2278 62.9561 -0.565 -148.7959 1.0149 -62.5063 149.2629 -148.1671 148.3118 0.0809 -0.2922 63.2069 -147.3787 -62.7001 0.799 150.2134 145.5447 -150.9562 -1.5418 -62.4518 0.8384 -155.5313 1.7774 65.0677 -91.3021 147.2221 -149.4876 54.1426 -1.7137 64.5293 -160.0006 -65.6333 0.6097 136.0798 148.2971 -145.4599 -9.9899 -0.5079 62.3826 -151.2251 -64.0151 -1.1246 145.2678 151.3662 -145.7433 0.6491 0.0248 62.3345 -149.7236 -63.3066 -0.9969 146.945 148.3972 -149.2931 -1.3512 -0.3826 -63.6213 147.9355 63.7087 0.47 -147.9732 -148.3796 148.3816 -0.0616 -63.7444 -0.8551 148.2901 -0.0095 62.8798 -147.9751 148.1264 -148.9843 0.1609 63.3675 1.0242 -146.8739 0.0182 -62.3251 149.7768 -148.2781 149.3786 1.4805 0.3481 63.9419 -150.8352 -62.5593 1.0345 146.2574 151.0459 -145.3603 -0.1374 64.3225 -2.3341 -140.7609 1.6852 -64.9714 156.6018 -147.0553 146.2881 7.8613 -62.4719 0.0116 151.0859 0.0579 62.5415 -146.3842 146.4805 -151.036 0.0384 -0.5852 62.8981 -150.0691 -63.0044 0.4789 147.5117 150.4729 -146.0438 0.989 62.406 -0.8079 -175.6471 -1.742 -64.956 120.2049 -147.5751 149.211 -25.6281 -64.5244 1.7103 160.2922 -0.6818 65.553 -135.8651 145.8374 -147.9278 10.6541 0.5932 64.0502 -147.8131 -63.0253 0.4317 148.5684 149.1051 -147.4378 0.6989 62.848 -0.0312 -150.3248 -0.1177 -62.9969 146.7095 -146.8703 150.2505 -0.0431 -64.0174 -1.0296 91.7698 -0.7772 62.2105 155.01 148.2265 -148.7858 -55.9863 63.918 0.4052 -148.187 0.0829 -63.4299 147.9779 -148.1023 148.3849 -0.2073 -64.1813 -0.4085 147.3836 -0.7771 62.9957 -149.2122 147.7401 -148.487 -0.695 0.5478 -62.689 150.3993 63.6388 0.402 -146.5097 -148.6866 148.0766 1.1649 -0.2565 61.665 -150.4586 -63.4063 -1.4848 146.3916 148.6942 -149.3842 -1.5079 0.7453 -62.3749 155.1561 63.9756 0.8554 -141.6135 -148.2035 148.6763 6.2073 2.1299 -65.1971 148.752 65.454 -1.8729 -147.9239 -121.8338 170.8393 24.7884 -112.6825 -46.7705 133.839 -160.249 81.399 147.3111 -53.0453 12.8667 -168.1618 -102.2498 -1.7013 -64.3707 147.0357 64.7709 2.1015 -146.4921 -157.2569 140.0737 -8.5199 -151.3175 -33.5012 -12.465 105.3513 -167.9519 79.5735 -40.6324 53.666 -58.8086 -179.0145 172.1616 -68.4547 52.0459 -61.867 57.5167 178.0173 55.1961 174.5798 -64.9196</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="299">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 1 out of a maximum of 2</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="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="99">0.00144 0.00203 0.00468 0.00599 0.01000 0.01215 0.01225 0.01263 0.01273 0.01330 0.01423 0.01431 0.01472 0.01507 0.01547 0.01610 0.01643 0.01669 0.01709 0.01724 0.01792 0.01825 0.01835 0.01856 0.01884 0.01949 0.01997 0.02018 0.02057 0.02102 0.02153 0.02243 0.02464 0.02510 0.02708 0.02793 0.03228 0.03566 0.03652 0.03732 0.03755 0.03789 0.03857 0.03889 0.03898 0.03939 0.04151 0.04511 0.04516 0.04594 0.04857 0.05630 0.05792 0.06346 0.06477 0.06607 0.06695 0.06842 0.07068 0.07425 0.07957 0.08010 0.08101 0.08406 0.09180 0.09331 0.10742 0.12204 0.13002 0.14054 0.15744 0.16138 0.16327 0.16558 0.16740 0.16933 0.17229 0.17485 0.17534 0.17690 0.17727 0.17744 0.17802 0.19270 0.21475 0.22081 0.27803 0.30050 0.32031 0.32547 0.33307 0.33519 0.33712 0.33908 0.34450 0.34905 0.39382 0.55127 3.49983</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 51.74 degrees.</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">0.00051168 0.00000040</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000024 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                     </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">0.000077 0.000009 0.003035 0.000512</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 YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.711431e-07</scalar>
                     </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">def2TZVPP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1301</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1136</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1136</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">2206</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1301</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">239</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">239</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">12550.0250430468</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 3.386846 0.000000 1.787881 2.868144 0.000000 1.789360 2.893494 1.782380 0.000000 1.765417 2.888196 2.869308 1.782946 0.000000 1.791647 2.874386 2.893240 2.895065 1.766722 0.000000 1.785720 2.862280 1.793681 2.893187 2.863384 1.782953 0.000000 2.894694 1.763384 1.789108 2.900630 3.387681 2.891573 1.785683 0.000000 2.890506 1.767122 2.893593 3.402924 2.872603 1.777913 1.782703 1.792538 0.000000 2.875846 1.781710 3.375818 2.879728 1.776878 1.769584 2.867240 2.877900 1.770275 0.000000 2.820678 1.752521 2.809216 1.747114 1.753460 2.815814 3.306855 2.820012 2.814591 1.734484 0.000000 2.899793 1.781298 1.782851 1.799187 2.893512 3.403218 2.893112 1.790098 2.895304 2.880570 1.745552 0.000000 3.260305 4.632931 3.273123 4.664691 4.633855 3.260213 1.950122 3.260543 3.260576 4.641760 5.256977 4.664931 0.000000 3.291091 4.643423 4.693000 4.673654 3.240184 1.957426 3.294635 4.681111 3.261080 3.236434 4.589507 5.360047 3.883900 0.000000 1.949978 5.336822 3.273357 3.260261 3.241327 3.271782 3.274348 4.672139 4.666507 4.647964 4.600949 4.672605 3.848784 3.879770 0.000000 3.298759 4.653709 3.297705 1.952738 3.257744 4.676341 4.695854 4.686335 5.354517 4.634616 3.236294 3.270603 6.255563 6.229044 3.883235 0.000000 4.650856 3.176839 4.722243 3.368013 3.187824 4.499327 5.277482 4.642653 4.493328 3.032264 1.994974 3.360261 7.223648 5.957850 6.218075 4.020556 0.000000 4.685891 3.256881 3.299067 3.270279 4.653582 5.355457 4.696926 3.300775 4.678015 4.636174 3.234327 1.953423 6.257394 7.311330 6.237450 3.824650 4.005775 0.000000 5.351489 1.965861 4.676354 4.669037 4.650369 4.650609 4.671637 3.291190 3.268941 3.244009 3.247688 3.275532 6.222938 6.174289 7.301242 6.182806 3.665035 3.833184 0.000000 4.671193 3.240253 3.273935 4.673255 5.337408 4.666947 3.273087 1.949728 3.273126 4.650925 4.600521 3.261834 3.847254 6.235526 6.226059 6.238055 6.205813 3.887754 3.874802 0.000000 4.679947 3.240524 4.693880 5.359605 4.640444 3.260270 3.294578 3.292170 1.957310 3.236352 4.587523 4.674211 3.885128 3.825110 6.235135 7.310236 5.947490 6.231750 3.817608 3.882704 0.000000 3.265046 4.638952 1.949955 3.252675 4.641062 4.669954 3.277950 3.265199 4.670206 5.325754 4.589774 3.252736 3.861613 6.255913 3.851128 3.882722 6.339452 3.883621 6.227746 3.850096 6.257073 0.000000 3.288060 4.658775 4.675569 3.276774 1.968185 3.268606 4.671156 5.355064 4.653082 3.247735 3.257340 4.673134 6.219467 3.814340 3.863552 3.831645 3.699649 6.187055 6.161605 7.304649 6.175685 6.225551 0.000000 5.139998 4.341760 5.949352 4.627233 3.382807 4.368594 5.829612 5.816209 4.860694 3.114821 3.367607 5.100136 7.588692 5.008931 6.415486 5.470857 2.533142 6.301184 4.922800 7.556856 5.903255 7.783235 2.927090 0.000000 5.085309 3.599641 5.639886 4.526375 3.410498 4.163424 5.467688 5.212898 4.258255 2.617171 2.990220 4.615214 7.245897 5.005783 6.608684 5.624961 2.233133 5.776109 3.921065 6.820003 5.173406 7.521549 3.560520 1.083357 0.000000 4.342324 2.884357 4.955696 4.239987 2.922018 3.041143 4.380188 4.315500 3.016454 1.594381 2.801098 4.222535 6.010287 3.800936 5.942521 5.749914 3.064312 5.722767 3.507262 5.900894 3.756992 6.903302 3.587477 2.172641 1.496190 0.000000 5.047126 2.970053 5.422566 4.966428 3.823718 3.624294 4.723156 4.432365 3.090150 2.198288 3.436932 4.586938 6.224743 4.323811 6.742003 6.579191 3.667620 5.965118 3.053331 5.738173 3.311770 7.347385 4.669386 3.020856 2.130300 1.089148 0.000000 6.493210 4.458300 6.852919 5.817746 4.865444 5.503983 6.694997 6.191697 5.285324 3.856683 4.161689 5.609237 8.443461 6.282680 8.085460 6.842364 2.988191 6.461208 4.093270 7.560697 5.863553 8.708260 5.001787 2.187880 1.497666 2.562444 2.594961 0.000000 6.614280 4.070996 6.712585 5.886279 5.136126 5.613508 6.571606 5.822485 5.045158 3.881849 4.148758 5.340643 8.291745 6.565914 8.353565 7.037727 3.143741 6.041711 3.279784 6.972558 5.483045 8.527638 5.642170 3.057994 2.121640 2.775518 2.454863 1.090674 0.000000 6.964187 5.065924 7.477910 6.530995 5.358082 5.757572 7.077677 6.739680 5.590108 4.251728 4.912105 6.382503 8.697966 6.212158 8.486894 7.663740 3.976971 7.392777 4.707361 8.088619 5.872397 9.387674 5.369632 2.574727 2.055939 2.729122 2.602219 1.097993 1.746526 0.000000 7.458770 5.591822 7.797844 6.543606 5.763049 6.704289 7.886203 7.325485 6.612537 5.080065 4.997850 6.448827 9.715340 7.523409 8.946347 7.189534 3.323234 7.004297 5.171433 8.707456 7.345490 9.556570 5.575376 2.771135 2.561849 3.929345 4.103575 1.522556 2.177249 2.155213 0.000000 8.459802 6.371490 8.736735 7.558400 6.784349 7.616325 8.772468 8.130096 7.391622 5.960069 5.960484 7.329562 10.565847 8.371520 9.988681 8.233622 4.310327 7.780566 5.671325 9.382583 7.925129 10.497687 6.630937 3.770035 3.484704 4.717011 4.692314 2.162028 2.536374 2.465639 1.089741 0.000000 7.348727 5.431321 7.509544 6.206681 5.715223 6.825922 7.839658 7.128412 6.680058 5.175388 4.728813 6.044307 9.734886 7.882800 8.859497 6.666771 2.848792 6.340597 4.995479 8.464735 7.608250 9.153458 5.647020 3.142807 2.911142 4.306534 4.540164 2.170967 2.520107 3.069813 1.090329 1.757573 0.000000 7.563532 6.156066 8.113940 6.722320 5.811311 6.856199 8.186551 7.830638 7.037117 5.382617 5.327332 6.909304 10.002797 7.502185 8.871066 7.216265 3.670235 7.581607 6.013791 9.357444 7.853217 9.870757 5.250252 2.568473 2.793044 4.215791 4.589474 2.171885 3.085171 2.538620 1.091193 1.764675 1.764487 0.000000 4.518065 3.770834 5.460794 4.743029 3.144789 3.063907 4.661035 4.973608 3.469318 2.184328 3.566265 5.018039 6.106285 3.230460 5.862379 6.205441 3.889996 6.649708 4.543227 6.608570 4.015325 7.394688 3.392666 2.316881 2.086979 1.094923 1.777897 3.138195 3.573893 2.987541 4.425280 5.188809 4.961185 4.488163 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C4H8B12Br11(1-)</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="-1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="B"
                                 id="a1"
                                 x3="1.142453"
                                 y3="-1.373281"
                                 z3="-0.02589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a2"
                                 x3="-0.830725"
                                 y3="1.374948"
                                 z3="0.130718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a3"
                                 x3="1.390559"
                                 y3="0.037655"
                                 z3="-1.095574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a4"
                                 x3="-0.03991"
                                 y3="-1.002405"
                                 z3="-1.316733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a5"
                                 x3="-0.586956"
                                 y3="-1.497578"
                                 z3="0.306363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a6"
                                 x3="0.470572"
                                 y3="-0.776224"
                                 z3="1.52398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a7"
                                 x3="1.711344"
                                 y3="0.172409"
                                 z3="0.664037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a8"
                                 x3="0.896387"
                                 y3="1.505662"
                                 z3="-0.200221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a9"
                                 x3="0.318763"
                                 y3="0.991967"
                                 z3="1.417078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a10"
                                 x3="-1.101006"
                                 y3="-0.038742"
                                 z3="1.180919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a11"
                                 x3="-1.354061"
                                 y3="-0.161306"
                                 z3="-0.530624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a12"
                                 x3="-0.193251"
                                 y3="0.786951"
                                 z3="-1.425209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a13"
                                 x3="3.518966"
                                 y3="0.369293"
                                 z3="1.368819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a14"
                                 x3="0.792962"
                                 y3="-1.675152"
                                 z3="3.232638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a15"
                                 x3="2.276204"
                                 y3="-2.957272"
                                 z3="-0.115313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a16"
                                 x3="-0.328945"
                                 y3="-2.140717"
                                 z3="-2.876826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a17"
                                 x3="-3.31156"
                                 y3="-0.336772"
                                 z3="-0.873164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a18"
                                 x3="-0.656359"
                                 y3="1.662831"
                                 z3="-3.108725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a19"
                                 x3="-2.044039"
                                 y3="2.918076"
                                 z3="0.236719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a20"
                                 x3="1.748787"
                                 y3="3.235085"
                                 z3="-0.489962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a21"
                                 x3="0.465209"
                                 y3="2.128996"
                                 z3="3.003515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a22"
                                 x3="2.822488"
                                 y3="0.080525"
                                 z3="-2.418474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a23"
                                 x3="-1.510685"
                                 y3="-3.209169"
                                 z3="0.607912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.82277"
                                 y3="-1.549342"
                                 z3="1.291356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.677287"
                                 y3="-0.476337"
                                 z3="1.325392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.437237"
                                 y3="-0.057909"
                                 z3="2.050498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.578329"
                                 y3="0.928444"
                                 z3="2.490322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.922306"
                                 y3="0.323635"
                                 z3="1.555549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.711454"
                                 y3="1.375852"
                                 z3="1.360739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.084922"
                                 y3="0.2454"
                                 z3="2.63861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.166803"
                                 y3="-0.149479"
                                 z3="0.816922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.044572"
                                 y3="0.403436"
                                 z3="1.150601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.072083"
                                 y3="0.005222"
                                 z3="-0.258212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.350892"
                                 y3="-1.211138"
                                 z3="0.989245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.290021"
                                 y3="-0.788007"
                                 z3="2.853083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a35" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                        </bondArray>
                        <formula concise="C4H8B12Br11"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1056.7188</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C4H8B12Br11/c1-2-4-3-5-6(17)7(5,18)9(5,20)12(7,23)10(6,7,21)11(6,22)8(5,6,19)14(11,25)13(10,11,12,24)15(9,12,14,26)16(5,8,9,14)27-4/h4H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,28,26,25,10,6,9,5,2,7,1,8,3,4,12,11,14,21,23,19,13,15,20,22,16,18,17/E:(6,7)(8,9)(11,12)(14,15)(17,18)(19,20)(22,23)(25,26)/CRV:5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,27.2/rA:35nB6B6B6B6B6B6B6B6B6B6B6B6BrBrBrBrBr2BrBrBrBrBrBrHCCHCHHCHHHH/rB:;s1;s1s3;s1s4;s1s5;s1s3s6;s2s3s7;s2s6s7s8;s2s5s6s9;s2s4s5s10;s2s3s4s8s11;s7;s6;s1;s4;s11;s12;s2;s8;s9;s3;s5;;s17s24;s10s25;s26;s25;s28;s28;s28;s31;s31;s31;s26;/rC:1.1425,-1.3733,-.0259;-.8307,1.3749,.1307;1.3906,.0377,-1.0956;-.0399,-1.0024,-1.3167;-.587,-1.4976,.3064;.4706,-.7762,1.524;1.7113,.1724,.664;.8964,1.5057,-.2002;.3188,.992,1.4171;-1.101,-.0387,1.1809;-1.3541,-.1613,-.5306;-.1933,.787,-1.4252;3.519,.3693,1.3688;.793,-1.6752,3.2326;2.2762,-2.9573,-.1153;-.3289,-2.1407,-2.8768;-3.3116,-.3368,-.8732;-.6564,1.6628,-3.1087;-2.044,2.9181,.2367;1.7488,3.2351,-.49;.4652,2.129,3.0035;2.8225,.0805,-2.4185;-1.5107,-3.2092,.6079;-3.8228,-1.5493,1.2914;-3.6773,-.4763,1.3254;-2.4372,-.0579,2.0505;-2.5783,.9284,2.4903;-4.9223,.3236,1.5555;-4.7115,1.3759,1.3607;-5.0849,.2454,2.6386;-6.1668,-.1495,.8169;-7.0446,.4034,1.1506;-6.0721,.0052,-.2582;-6.3509,-1.2111,.9892;-2.29,-.788,2.8531;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0612678 0.0562574 0.0539191</array>
                  </module>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">2</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-28772.5316960</scalar>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   108 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">105 vectors produced by pass  0 Test12= 2.14D-13 1.00D-09 XBig12= 4.64D+02 4.36D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   105 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">105 vectors produced by pass  1 Test12= 2.14D-13 1.00D-09 XBig12= 1.11D+02 1.24D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">105 vectors produced by pass  2 Test12= 2.14D-13 1.00D-09 XBig12= 1.96D+00 1.11D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">105 vectors produced by pass  3 Test12= 2.14D-13 1.00D-09 XBig12= 5.24D-02 2.06D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">105 vectors produced by pass  4 Test12= 2.14D-13 1.00D-09 XBig12= 3.23D-04 1.81D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">105 vectors produced by pass  5 Test12= 2.14D-13 1.00D-09 XBig12= 9.27D-07 1.16D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">87 vectors produced by pass  6 Test12= 2.14D-13 1.00D-09 XBig12= 3.13D-09 5.52D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">27 vectors produced by pass  7 Test12= 2.14D-13 1.00D-09 XBig12= 6.78D-12 3.85D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 2.14D-13 1.00D-09 XBig12= 3.74D-14 1.87D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  9 Test12= 2.14D-13 1.00D-09 XBig12= 5.68D-13 4.68D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 10 Test12= 2.14D-13 1.00D-09 XBig12= 3.81D-13 3.77D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 11 Test12= 2.14D-13 1.00D-09 XBig12= 4.67D-13 6.03D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 12 Test12= 2.14D-13 1.00D-09 XBig12= 1.86D-13 2.54D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 13 Test12= 2.14D-13 1.00D-09 XBig12= 1.93D-13 2.84D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 14 Test12= 2.14D-13 1.00D-09 XBig12= 4.38D-14 8.37D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 15 Test12= 2.14D-13 1.00D-09 XBig12= 3.38D-13 2.94D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 16 Test12= 2.14D-13 1.00D-09 XBig12= 8.80D-14 1.30D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 17 Test12= 2.14D-13 1.00D-09 XBig12= 8.83D-13 4.38D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 18 Test12= 2.14D-13 1.00D-09 XBig12= 3.31D-14 6.37D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 19 Test12= 2.14D-13 1.00D-09 XBig12= 2.23D-13 2.19D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 20 Test12= 2.14D-13 1.00D-09 XBig12= 5.60D-14 1.07D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 21 Test12= 2.14D-13 1.00D-09 XBig12= 1.25D-13 1.99D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 22 Test12= 2.14D-13 1.00D-09 XBig12= 4.45D-14 9.09D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 23 Test12= 2.14D-13 1.00D-09 XBig12= 2.24D-13 3.50D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 24 Test12= 2.14D-13 1.00D-09 XBig12= 4.63D-14 8.90D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 25 Test12= 2.14D-13 1.00D-09 XBig12= 3.00D-13 2.79D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 26 Test12= 2.14D-13 1.00D-09 XBig12= 5.27D-14 1.04D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 27 Test12= 2.14D-13 1.00D-09 XBig12= 1.35D-13 1.77D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 28 Test12= 2.14D-13 1.00D-09 XBig12= 3.68D-14 8.74D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 29 Test12= 2.14D-13 1.00D-09 XBig12= 6.88D-14 1.13D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 30 Test12= 2.14D-13 1.00D-09 XBig12= 3.32D-14 1.32D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 31 Test12= 2.14D-13 1.00D-09 XBig12= 1.45D-13 1.90D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 32 Test12= 2.14D-13 1.00D-09 XBig12= 4.29D-14 9.81D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 33 Test12= 2.14D-13 1.00D-09 XBig12= 8.63D-14 1.41D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 34 Test12= 2.14D-13 1.00D-09 XBig12= 8.04D-14 1.53D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 35 Test12= 2.14D-13 1.00D-09 XBig12= 1.07D-13 1.26D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 36 Test12= 2.14D-13 1.00D-09 XBig12= 4.77D-14 9.69D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 37 Test12= 2.14D-13 1.00D-09 XBig12= 5.73D-14 1.34D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 38 Test12= 2.14D-13 1.00D-09 XBig12= 9.73D-14 1.37D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 39 Test12= 2.14D-13 1.00D-09 XBig12= 9.34D-14 1.73D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 40 Test12= 2.14D-13 1.00D-09 XBig12= 7.42D-14 1.38D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 41 Test12= 2.14D-13 1.00D-09 XBig12= 1.43D-13 2.29D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 42 Test12= 2.14D-13 1.00D-09 XBig12= 5.91D-14 1.05D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 43 Test12= 2.14D-13 1.00D-09 XBig12= 6.84D-14 1.17D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 44 Test12= 2.14D-13 1.00D-09 XBig12= 9.02D-14 1.27D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 45 Test12= 2.14D-13 1.00D-09 XBig12= 9.78D-14 1.56D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 46 Test12= 2.14D-13 1.00D-09 XBig12= 5.00D-14 1.05D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 47 Test12= 2.14D-13 1.00D-09 XBig12= 6.22D-14 9.79D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 48 Test12= 2.14D-13 1.00D-09 XBig12= 7.60D-14 1.36D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 49 Test12= 2.14D-13 1.00D-09 XBig12= 6.65D-14 1.46D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 50 Test12= 2.14D-13 1.00D-09 XBig12= 7.79D-14 1.39D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 51 Test12= 2.14D-13 1.00D-09 XBig12= 5.01D-14 1.18D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 52 Test12= 2.14D-13 1.00D-09 XBig12= 5.28D-14 1.03D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 53 Test12= 2.14D-13 1.00D-09 XBig12= 4.81D-14 9.35D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 54 Test12= 2.14D-13 1.00D-09 XBig12= 6.79D-14 1.25D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 55 Test12= 2.14D-13 1.00D-09 XBig12= 8.27D-14 1.40D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 56 Test12= 2.14D-13 1.00D-09 XBig12= 3.92D-14 8.10D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 57 Test12= 2.14D-13 1.00D-09 XBig12= 1.27D-13 1.38D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 58 Test12= 2.14D-13 1.00D-09 XBig12= 5.84D-14 9.72D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 59 Test12= 2.14D-13 1.00D-09 XBig12= 1.33D-13 2.07D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 60 Test12= 2.14D-13 1.00D-09 XBig12= 2.40D-14 6.22D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 61 Test12= 2.14D-13 1.00D-09 XBig12= 7.58D-14 1.24D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 62 Test12= 2.14D-13 1.00D-09 XBig12= 9.15D-14 1.26D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 63 Test12= 2.14D-13 1.00D-09 XBig12= 1.88D-13 1.64D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 64 Test12= 2.14D-13 1.00D-09 XBig12= 5.95D-14 9.70D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 65 Test12= 2.14D-13 1.00D-09 XBig12= 8.47D-14 1.39D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 66 Test12= 2.14D-13 1.00D-09 XBig12= 4.83D-14 8.64D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 67 Test12= 2.14D-13 1.00D-09 XBig12= 2.68D-14 8.48D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 68 Test12= 2.14D-13 1.00D-09 XBig12= 1.48D-13 1.86D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 69 Test12= 2.14D-13 1.00D-09 XBig12= 3.40D-14 7.45D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 70 Test12= 2.14D-13 1.00D-09 XBig12= 8.52D-14 1.19D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 71 Test12= 2.14D-13 1.00D-09 XBig12= 5.95D-14 1.11D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 72 Test12= 2.14D-13 1.00D-09 XBig12= 1.30D-13 1.66D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 73 Test12= 2.14D-13 1.00D-09 XBig12= 5.25D-14 9.01D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 74 Test12= 2.14D-13 1.00D-09 XBig12= 2.22D-13 2.27D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 75 Test12= 2.14D-13 1.00D-09 XBig12= 3.36D-14 7.82D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 76 Test12= 2.14D-13 1.00D-09 XBig12= 2.30D-13 2.44D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 77 Test12= 2.14D-13 1.00D-09 XBig12= 4.03D-14 9.46D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 78 Test12= 2.14D-13 1.00D-09 XBig12= 1.09D-13 2.09D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 79 Test12= 2.14D-13 1.00D-09 XBig12= 3.03D-14 8.20D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 80 Test12= 2.14D-13 1.00D-09 XBig12= 1.20D-13 1.77D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 81 Test12= 2.14D-13 1.00D-09 XBig12= 5.80D-14 9.98D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 82 Test12= 2.14D-13 1.00D-09 XBig12= 1.45D-13 1.67D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 83 Test12= 2.14D-13 1.00D-09 XBig12= 5.37D-14 1.03D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 84 Test12= 2.14D-13 1.00D-09 XBig12= 1.00D-13 1.13D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 85 Test12= 2.14D-13 1.00D-09 XBig12= 2.78D-14 9.44D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 86 Test12= 2.14D-13 1.00D-09 XBig12= 1.18D-13 1.80D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 87 Test12= 2.14D-13 1.00D-09 XBig12= 5.98D-14 9.88D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 88 Test12= 2.14D-13 1.00D-09 XBig12= 9.62D-14 1.51D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 89 Test12= 2.14D-13 1.00D-09 XBig12= 3.48D-14 1.07D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 90 Test12= 2.14D-13 1.00D-09 XBig12= 8.80D-14 1.51D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 91 Test12= 2.14D-13 1.00D-09 XBig12= 4.56D-14 1.03D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 92 Test12= 2.14D-13 1.00D-09 XBig12= 6.36D-14 9.18D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 93 Test12= 2.14D-13 1.00D-09 XBig12= 7.75D-14 1.30D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 94 Test12= 2.14D-13 1.00D-09 XBig12= 2.62D-14 7.07D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 95 Test12= 2.14D-13 1.00D-09 XBig12= 7.10D-14 1.14D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 96 Test12= 2.14D-13 1.00D-09 XBig12= 6.78D-14 1.16D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 97 Test12= 2.14D-13 1.00D-09 XBig12= 3.33D-14 8.03D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 98 Test12= 2.14D-13 1.00D-09 XBig12= 4.22D-14 1.07D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 99 Test12= 2.14D-13 1.00D-09 XBig12= 4.08D-14 8.71D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass100 Test12= 2.14D-13 1.00D-09 XBig12= 4.37D-14 8.49D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass101 Test12= 2.14D-13 1.00D-09 XBig12= 4.53D-14 7.82D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass102 Test12= 2.14D-13 1.00D-09 XBig12= 2.20D-14 5.23D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass103 Test12= 2.14D-13 1.00D-09 XBig12= 4.90D-14 9.93D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass104 Test12= 2.14D-13 1.00D-09 XBig12= 4.52D-14 9.41D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass105 Test12= 2.14D-13 1.00D-09 XBig12= 6.71D-14 1.26D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass106 Test12= 2.14D-13 1.00D-09 XBig12= 2.85D-14 6.68D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass107 Test12= 2.14D-13 1.00D-09 XBig12= 5.26D-14 1.01D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass108 Test12= 2.14D-13 1.00D-09 XBig12= 7.66D-14 1.01D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass109 Test12= 2.14D-13 1.00D-09 XBig12= 4.45D-14 1.09D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass110 Test12= 2.14D-13 1.00D-09 XBig12= 7.45D-14 1.50D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass111 Test12= 2.14D-13 1.00D-09 XBig12= 2.33D-14 6.23D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass112 Test12= 2.14D-13 1.00D-09 XBig12= 6.99D-14 1.22D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass113 Test12= 2.14D-13 1.00D-09 XBig12= 4.84D-14 9.77D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass114 Test12= 2.14D-13 1.00D-09 XBig12= 1.01D-13 1.21D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass115 Test12= 2.14D-13 1.00D-09 XBig12= 7.05D-14 1.07D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass116 Test12= 2.14D-13 1.00D-09 XBig12= 4.29D-14 7.96D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass117 Test12= 2.14D-13 1.00D-09 XBig12= 7.23D-14 1.06D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass118 Test12= 2.14D-13 1.00D-09 XBig12= 3.63D-14 8.65D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass119 Test12= 2.14D-13 1.00D-09 XBig12= 8.88D-14 1.18D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass120 Test12= 2.14D-13 1.00D-09 XBig12= 8.47D-14 1.22D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass121 Test12= 2.14D-13 1.00D-09 XBig12= 6.07D-14 1.15D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass122 Test12= 2.14D-13 1.00D-09 XBig12= 7.42D-14 1.07D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass123 Test12= 2.14D-13 1.00D-09 XBig12= 7.84D-14 1.27D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass124 Test12= 2.14D-13 1.00D-09 XBig12= 4.22D-14 8.82D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass125 Test12= 2.14D-13 1.00D-09 XBig12= 1.03D-13 1.15D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass126 Test12= 2.14D-13 1.00D-09 XBig12= 5.97D-14 9.06D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass127 Test12= 2.14D-13 1.00D-09 XBig12= 1.05D-13 1.84D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass128 Test12= 2.14D-13 1.00D-09 XBig12= 1.29D-13 1.45D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass129 Test12= 2.14D-13 1.00D-09 XBig12= 4.17D-14 8.35D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass130 Test12= 2.14D-13 1.00D-09 XBig12= 7.17D-14 1.05D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass131 Test12= 2.14D-13 1.00D-09 XBig12= 4.85D-14 8.08D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass132 Test12= 2.14D-13 1.00D-09 XBig12= 1.00D-13 1.21D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass133 Test12= 2.14D-13 1.00D-09 XBig12= 4.67D-14 8.17D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass134 Test12= 2.14D-13 1.00D-09 XBig12= 9.46D-14 1.14D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass135 Test12= 2.14D-13 1.00D-09 XBig12= 7.71D-14 1.20D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass136 Test12= 2.14D-13 1.00D-09 XBig12= 1.40D-13 1.54D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass137 Test12= 2.14D-13 1.00D-09 XBig12= 3.35D-14 7.31D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass138 Test12= 2.14D-13 1.00D-09 XBig12= 6.98D-14 1.03D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass139 Test12= 2.14D-13 1.00D-09 XBig12= 3.74D-14 8.07D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass140 Test12= 2.14D-13 1.00D-09 XBig12= 5.28D-14 9.03D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass141 Test12= 2.14D-13 1.00D-09 XBig12= 1.12D-13 1.28D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass142 Test12= 2.14D-13 1.00D-09 XBig12= 6.18D-14 8.97D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass143 Test12= 2.14D-13 1.00D-09 XBig12= 5.75D-14 1.05D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass144 Test12= 2.14D-13 1.00D-09 XBig12= 8.64D-14 1.00D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass145 Test12= 2.14D-13 1.00D-09 XBig12= 4.03D-14 9.99D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass146 Test12= 2.14D-13 1.00D-09 XBig12= 8.15D-14 1.22D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass147 Test12= 2.14D-13 1.00D-09 XBig12= 2.98D-14 9.61D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass148 Test12= 2.14D-13 1.00D-09 XBig12= 9.44D-14 1.26D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass149 Test12= 2.14D-13 1.00D-09 XBig12= 5.84D-14 1.00D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass150 Test12= 2.14D-13 1.00D-09 XBig12= 1.03D-13 1.26D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass151 Test12= 2.14D-13 1.00D-09 XBig12= 5.12D-14 9.61D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass152 Test12= 2.14D-13 1.00D-09 XBig12= 1.11D-13 1.42D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass153 Test12= 2.14D-13 1.00D-09 XBig12= 4.90D-14 7.82D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass154 Test12= 2.14D-13 1.00D-09 XBig12= 8.15D-14 1.21D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass155 Test12= 2.14D-13 1.00D-09 XBig12= 6.72D-14 1.06D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass156 Test12= 2.14D-13 1.00D-09 XBig12= 4.58D-14 7.57D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass157 Test12= 2.14D-13 1.00D-09 XBig12= 8.05D-14 9.73D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass158 Test12= 2.14D-13 1.00D-09 XBig12= 5.90D-14 9.36D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass159 Test12= 2.14D-13 1.00D-09 XBig12= 8.64D-14 9.10D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass160 Test12= 2.14D-13 1.00D-09 XBig12= 6.49D-14 1.15D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass161 Test12= 2.14D-13 1.00D-09 XBig12= 9.10D-14 1.08D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass162 Test12= 2.14D-13 1.00D-09 XBig12= 7.25D-14 1.17D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass163 Test12= 2.14D-13 1.00D-09 XBig12= 7.54D-14 1.05D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass164 Test12= 2.14D-13 1.00D-09 XBig12= 3.96D-14 8.41D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass165 Test12= 2.14D-13 1.00D-09 XBig12= 8.79D-14 1.37D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass166 Test12= 2.14D-13 1.00D-09 XBig12= 4.40D-14 9.62D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass167 Test12= 2.14D-13 1.00D-09 XBig12= 9.81D-14 1.20D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass168 Test12= 2.14D-13 1.00D-09 XBig12= 5.89D-14 8.99D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass169 Test12= 2.14D-13 1.00D-09 XBig12= 7.39D-14 1.36D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass170 Test12= 2.14D-13 1.00D-09 XBig12= 4.52D-14 7.60D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass171 Test12= 2.14D-13 1.00D-09 XBig12= 1.33D-13 1.34D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass172 Test12= 2.14D-13 1.00D-09 XBig12= 7.10D-14 9.42D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass173 Test12= 2.14D-13 1.00D-09 XBig12= 3.45D-14 7.78D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass174 Test12= 2.14D-13 1.00D-09 XBig12= 4.89D-14 9.30D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass175 Test12= 2.14D-13 1.00D-09 XBig12= 4.53D-14 8.38D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass176 Test12= 2.14D-13 1.00D-09 XBig12= 9.40D-14 9.75D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass177 Test12= 2.14D-13 1.00D-09 XBig12= 4.51D-14 7.37D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass178 Test12= 2.14D-13 1.00D-09 XBig12= 1.11D-13 1.33D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass179 Test12= 2.14D-13 1.00D-09 XBig12= 4.13D-14 7.75D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass180 Test12= 2.14D-13 1.00D-09 XBig12= 1.59D-13 1.58D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass181 Test12= 2.14D-13 1.00D-09 XBig12= 3.83D-14 7.57D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass182 Test12= 2.14D-13 1.00D-09 XBig12= 1.19D-13 1.40D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass183 Test12= 2.14D-13 1.00D-09 XBig12= 5.15D-14 7.42D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass184 Test12= 2.14D-13 1.00D-09 XBig12= 5.78D-14 9.44D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass185 Test12= 2.14D-13 1.00D-09 XBig12= 2.07D-14 4.91D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 2.84D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1277 with   108 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      401.88 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1454466S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-05-12T20:53:11.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="239">-482.83585 -482.75350 -482.75200 -482.74296 -482.74276 -482.73995 -482.73937 -482.73305 -482.73294 -482.73114 -482.72995 -62.48213 -62.40098 -62.39944 -62.39050 -62.39031 -62.38746 -62.38689 -62.38060 -62.38050 -62.37869 -62.37751 -56.29734 -56.29661 -56.29454 -56.21653 -56.21501 -56.21409 -56.21398 -56.21255 -56.21246 -56.20611 -56.20592 -56.20356 -56.20348 -56.20335 -56.20328 -56.20305 -56.20247 -56.20054 -56.20045 -56.19996 -56.19988 -56.19622 -56.19611 -56.19432 -56.19362 -56.19361 -56.19351 -56.19350 -56.19313 -56.19170 -56.19169 -56.19052 -56.19051 -10.20428 -10.14247 -10.12777 -10.10473 -8.67182 -8.59132 -8.58977 -8.58094 -8.58075 -8.57786 -8.57728 -8.57106 -8.57095 -8.56915 -8.56797 -6.70395 -6.69729 -6.69705 -6.69600 -6.69530 -6.69098 -6.69053 -6.69005 -6.68996 -6.68937 -6.68777 -6.66514 -6.49745 -6.49533 -6.48893 -6.41868 -6.41714 -6.41102 -6.41072 -6.40943 -6.40920 -6.40853 -6.40834 -6.40535 -6.40478 -6.40049 -6.40028 -6.40027 -6.40008 -6.39868 -6.39857 -6.39747 -6.39723 -6.39688 -6.39680 -6.39666 -6.39560 -6.39049 -6.39047 -6.39040 -6.39035 -6.38858 -6.38854 -6.38740 -6.38737 -2.61389 -2.61376 -2.60849 -2.60684 -2.60564 -2.53374 -2.53220 -2.53148 -2.53123 -2.52991 -2.52972 -2.52507 -2.52507 -2.52356 -2.52351 -2.52351 -2.52337 -2.52116 -2.52097 -2.52095 -2.52079 -2.52040 -2.51982 -2.51805 -2.51784 -2.51746 -2.51728 -2.51451 -2.51451 -2.51431 -2.51431 -2.51372 -2.51361 -2.51182 -2.51151 -2.51151 -2.51121 -2.51119 -2.51111 -2.51107 -2.51092 -2.51092 -2.51064 -2.50931 -2.50928 -2.50813 -2.50810 -2.50460 -2.50459 -2.50449 -2.50449 -2.50267 -2.50267 -2.50149 -2.50149 -0.79945 -0.74968 -0.73328 -0.69699 -0.69060 -0.68173 -0.67934 -0.66948 -0.66763 -0.66685 -0.66142 -0.65941 -0.65617 -0.65543 -0.60585 -0.55573 -0.55176 -0.55121 -0.53354 -0.43975 -0.42465 -0.41724 -0.40861 -0.40473 -0.40272 -0.39482 -0.38433 -0.36053 -0.34658 -0.33820 -0.32307 -0.31918 -0.31512 -0.29956 -0.29851 -0.29428 -0.29230 -0.29165 -0.29108 -0.28985 -0.27940 -0.27283 -0.26558 -0.25709 -0.25573 -0.25148 -0.25084 -0.24744 -0.23866 -0.20283 -0.20100 -0.19910 -0.19876 -0.19630 -0.19068 -0.18861 -0.18325 -0.18220 -0.18047 -0.17966 -0.17850 -0.17746 -0.16444 -0.16348 -0.16279 -0.16231 -0.16116 -0.16029 -0.16020</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="897">-0.01934 0.03166 0.07798 0.09525 0.10380 0.10559 0.10649 0.10716 0.10843 0.11675 0.12009 0.12523 0.13616 0.13945 0.14370 0.15397 0.15641 0.16706 0.16925 0.17142 0.17561 0.18057 0.18197 0.18307 0.18485 0.19816 0.20007 0.20654 0.21059 0.21774 0.22335 0.22480 0.23234 0.23786 0.23931 0.24088 0.24360 0.24607 0.24952 0.25095 0.25358 0.25892 0.26078 0.26117 0.26285 0.26626 0.26704 0.26858 0.27026 0.27243 0.27440 0.27860 0.28208 0.28636 0.29213 0.29314 0.29531 0.29708 0.29999 0.30086 0.30227 0.30244 0.30951 0.31494 0.32022 0.32488 0.32796 0.33183 0.33443 0.34034 0.34097 0.34578 0.34936 0.35027 0.35507 0.35565 0.35769 0.35889 0.36009 0.36194 0.36213 0.36260 0.36421 0.36660 0.36737 0.36832 0.37480 0.37965 0.38168 0.38622 0.39225 0.39338 0.40358 0.41184 0.42013 0.42214 0.43122 0.43536 0.43631 0.43955 0.44415 0.44710 0.45027 0.45105 0.45534 0.45564 0.45787 0.46042 0.46796 0.47516 0.47689 0.48160 0.48308 0.48839 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2.07798 2.08140 2.08253 2.08684 2.08942 2.09102 2.09386 2.09772 2.10115 2.10322 2.10694 2.10915 2.11116 2.11266 2.11531 2.12808 2.13646 2.14131 2.14873 2.15638 2.16561 2.16688 2.17558 2.18568 2.19362 2.19414 2.19774 2.20715 2.21176 2.21563 2.22201 2.22649 2.23246 2.24043 2.24590 2.25046 2.25477 2.25854 2.26850 2.27012 2.27695 2.28752 2.29249 2.30369 2.33188 2.33802 2.34238 2.35197 2.35743 2.36041 2.36956 2.39186 2.39355 2.39571 2.39830 2.40650 2.40994 2.41608 2.42239 2.42826 2.42996 2.43414 2.43797 2.44866 2.45557 2.46177 2.46466 2.47439 2.48021 2.48342 2.48756 2.50001 2.50360 2.51297 2.51508 2.52489 2.53349 2.54308 2.55135 2.56487 2.57111 2.57234 2.57409 2.58049 2.58412 2.59009 2.59378 2.59794 2.60248 2.61424 2.63218 2.64061 2.65389 2.66384 2.67698 2.68344 2.69322 2.70169 2.70320 2.71015 2.72873 2.73341 2.74528 2.76154 2.77387 2.77573 2.79188 2.79873 2.80883 2.82015 2.83024 2.84401 2.84596 2.85301 2.86416 2.87169 2.87396 2.87758 2.88162 2.89169 2.89517 2.89780 2.90441 2.91112 2.91203 2.91439 2.92075 2.92148 2.92280 2.92849 2.93286 2.93333 2.93786 2.94264 2.94754 2.95604 2.96836 2.97089 2.97542 2.98952 2.99653 3.00902 3.01751 3.02187 3.02937 3.03284 3.03589 3.04832 3.05423 3.06236 3.06899 3.07260 3.08030 3.08676 3.09054 3.09389 3.10595 3.10775 3.12120 3.12592 3.13146 3.13540 3.14021 3.15123 3.15215 3.15443 3.15525 3.15965 3.16388 3.17395 3.17983 3.18827 3.19022 3.20359 3.20659 3.21450 3.22421 3.22885 3.23259 3.24706 3.24976 3.26348 3.26991 3.28852 3.29028 3.29393 3.30353 3.32130 3.34447 3.35456 3.35961 3.37717 3.37953 3.38749 3.39359 3.41010 3.41934 3.42409 3.43252 3.44258 3.44347 3.45034 3.45593 3.46334 3.46885 3.47262 3.48031 3.48223 3.49049 3.49276 3.49764 3.51264 3.52254 3.52670 3.53519 3.53980 3.54613 3.54854 3.55525 3.56687 3.58283 3.59019 3.59475 3.59920 3.61487 3.62113 3.63276 3.63538 3.64541 3.66067 3.67022 3.67934 3.68633 3.69126 3.70298 3.71280 3.72138 3.73258 3.75176 3.77868 3.79169 3.80201 3.81485 3.82191 3.82586 3.84004 3.85069 3.86723 3.88372 3.89115 3.90878 3.92772 3.93694 3.94585 3.94992 3.96160 3.96974 3.97960 3.97987 3.99073 4.02443 4.03773 4.04814 4.06945 4.08030 4.08698 4.10884 4.13224 4.14416 4.15991 4.16727 4.19814 4.20798 4.22310 4.23499 4.23947 4.24660 4.24873 4.26041 4.26173 4.26377 4.26790 4.26983 4.27078 4.27501 4.27814 4.28051 4.28160 4.28726 4.29517 4.30688 4.31030 4.31669 4.32704 4.33048 4.33159 4.33820 4.34318 4.35238 4.36296 4.37316 4.38418 4.38999 4.39261 4.40469 4.41828 4.42139 4.43160 4.44568 4.45011 4.45766 4.46917 4.47445 4.47960 4.49446 4.49735 4.49989 4.52107 4.52972 4.53998 4.55635 4.57111 4.58537 4.59047 4.60141 4.61917 4.62347 4.62673 4.63607 4.64349 4.65653 4.66792 4.70165 4.72130 4.72581 4.72787 4.74625 4.74713 4.76144 4.80158 4.80625 4.81401 4.82043 4.82217 4.83179 4.83888 4.85301 4.85657 4.86091 4.88392 4.89015 4.90521 4.91648 4.95208 4.97121 5.01927 5.05277 5.07606 5.11234 5.13111 5.19744 5.23685 5.31868 5.34794 5.38950 5.39650 5.40902 5.43844 5.47407 5.49540 5.52800 5.53692 5.57504 5.61505 5.65093 5.69397 5.72392 5.76169 5.76934 5.80353 5.86082 7.92882 8.00416 8.01367 8.03684 8.08008 8.11751 8.12370 8.12530 8.13982 8.14623 8.15403 14.78247 14.78814 14.79126 14.80029 14.80895 14.87143 14.89062 14.91613 14.96975 14.99980 15.07527 15.60604 23.06983 23.46579 23.65741 23.74483</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">B B B B B B B B B B B B Br Br Br Br Br Br Br Br Br Br Br H C C H C H H C H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">0.015877 0.167878 0.108444 -0.105685 0.228440 -0.019284 -0.069510 -0.030416 0.062456 0.114050 0.120313 -0.057957 -0.171205 -0.195780 -0.173572 -0.167479 0.102434 -0.169016 -0.207586 -0.171858 -0.204250 -0.172044 -0.215993 0.197474 -0.036230 -0.272889 0.107439 -0.080144 0.098954 0.087650 -0.264180 0.085929 0.086949 0.078517 0.122275</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</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="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 26 28 31</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">B B B B B B B B B B B B Br Br Br Br Br Br Br Br Br Br Br C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.015877 0.167878 0.108444 -0.105685 0.228440 -0.019284 -0.069510 -0.030416 0.062456 0.114050 0.120313 -0.057957 -0.171205 -0.195780 -0.173572 -0.167479 0.102434 -0.169016 -0.207586 -0.171858 -0.204250 -0.172044 -0.215993 0.161244 -0.043176 0.106460 -0.012784</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">429.088 -0.551 386.993 -9.139 0.452 389.574</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">694.844 -0.563 686.713 -2.741 0.062 717.751</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.4503 -2.1970 -0.8647 0.0082 0.0087 0.0123 35.6535 64.7460 67.4815</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">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|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="99">35.6483 64.7460 67.4815 71.0948 73.5052 73.7425 75.1396 76.3265 81.4381 82.1825 83.3375 84.8217 85.4550 85.8156 87.7407 89.3543 93.6403 100.6646 103.3733 104.7427 115.6109 136.1010 170.3938 182.1162 192.6516 193.2164 193.5165 194.5261 200.9886 204.9373 209.0243 216.5020 240.6870 277.9450 377.8322 393.4840 402.3047 407.9520 417.5067 436.7138 438.7814 498.9625 561.6364 567.9925 572.3844 574.4230 581.6627 603.1492 667.7039 671.6827 679.2429 682.2765 717.2134 723.2699 729.4392 734.0335 748.9885 756.3719 771.1558 780.8541 794.0845 813.3219 842.7809 875.2206 888.4184 905.1356 909.4939 938.8026 942.0966 947.7973 953.4531 960.9855 978.7166 986.4606 992.6198 1023.1385 1026.9727 1090.6843 1102.6873 1127.2392 1140.9836 1209.3020 1249.6187 1296.4635 1338.5253 1411.5223 1423.0699 1460.9951 1465.7936 1499.5036 1506.4193 2993.5577 3019.1704 3035.8713 3074.2266 3094.9301 3100.4531 3103.3755 3159.4277</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">3.9682 7.7782 55.2490 49.3017 70.2845 69.7788 68.0361 77.2614 72.5911 75.3060 46.0356 69.7267 77.8821 71.6884 69.1735 67.4736 20.7138 10.9238 17.3639 28.6085 2.9220 5.3364 3.9432 4.2051 54.6392 48.8136 64.1860 32.3954 27.7518 13.5505 70.0456 3.9254 1.5817 4.4739 2.7485 10.7032 7.1945 8.0509 5.2960 8.4002 11.2596 3.5323 6.2861 8.2655 10.9967 10.6895 10.9944 8.3529 10.0442 9.9322 10.7571 10.2633 5.8490 8.5382 10.9207 10.5846 7.4836 7.0053 2.2640 2.5197 10.4420 5.9250 3.1048 9.0697 11.0128 9.4581 2.0683 9.3446 5.6874 9.3583 9.8141 10.4562 10.6177 5.1804 10.7568 1.7188 2.6140 1.6355 2.8707 1.4960 1.6613 1.7137 1.3945 1.1904 1.2471 1.4995 1.2416 1.0986 1.1288 1.0501 1.0440 1.0708 1.0625 1.0361 1.0895 1.0971 1.1008 1.1010 1.0888</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0030 0.0192 0.1482 0.1468 0.2237 0.2236 0.2263 0.2652 0.2837 0.2997 0.1884 0.2956 0.3351 0.3111 0.3138 0.3174 0.1070 0.0652 0.1093 0.1849 0.0230 0.0582 0.0675 0.0822 1.1948 1.0737 1.4162 0.7223 0.6605 0.3353 1.8031 0.1084 0.0540 0.2036 0.2312 0.9764 0.6861 0.7894 0.5439 0.9439 1.2772 0.5181 1.1683 1.5711 2.1227 2.0781 2.1916 1.7904 2.6384 2.6401 2.9241 2.8149 1.7727 2.6316 3.4236 3.3601 2.4735 2.3613 0.7933 0.9052 3.8794 2.3092 1.2993 4.0933 5.1213 4.5654 1.0080 4.8524 2.9741 4.9531 5.2566 5.6893 5.9923 2.9701 6.2445 1.0601 1.6244 1.1463 2.0566 1.1200 1.2743 1.4765 1.2830 1.1788 1.3165 1.7602 1.4814 1.3816 1.4289 1.3911 1.3959 5.6537 5.7064 5.6263 6.0667 6.1916 6.2348 6.2477 6.4037</array>
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                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.453655</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.163058</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.070450</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">39</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.062158</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">40</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">41</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.113681e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.055686</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.128222</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">42</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.109891e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.040963</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.094322</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.107126e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.029894</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.028960</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.066684</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">45</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.106741e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.028333</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.065239</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.028046</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">47</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.106427e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.027053</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.062291</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">48</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.105758e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.024312</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.055981</scalar>
                        </list>
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                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.134934e+10</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">9.130120</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">21.022878</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.636636e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">7.803891</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">17.969123</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">10.8175</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-299.7665 -339.5743 -330.6967</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.5046 -10.1474 -0.5294</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">23.5793 -16.2284 -7.3509 2.5046 -10.1474 -0.5294</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-68.1772 1.6602 -45.4037 28.7556 -6.3302 19.5150 -1.9748 -1.4295 -18.6850 1.3052</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9050.9181 -6994.6442 -6607.8772 0.5714 4.7712 -3.7516 0.6462 119.2195 -1.6494 -2766.3332 -2616.8388 -2272.6347 -0.7858 45.5358 2.9382</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
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               </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:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-28772.531696</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.806E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.17E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.1789018</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2108257</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ETot">-28772.3208703</scalar>
                  <scalar dataType="xsd:string" dictRef="x:HTot">-28772.3199262</scalar>
                  <scalar dataType="xsd:string" dictRef="x:GTot">-28772.4201474</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.8092955,-9.36494,19.1742356,2.0714301,1.2175082,-4.5124526</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C4H8B12Br11)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2442687 0.9595251 -4.1391399</array>
                  <array dataType="xsd:double"
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</module>
