<?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-PAUL12</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">MR11XIBY</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Title</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AS64L-G16RevC.02</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Nov-2025</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">AS64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">37</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">37</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">250</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">250</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">1232</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">105</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H6B12Br11)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H6B12Br11)]</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">FTS</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(ts,noeigentest,calcfc)</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">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="0.63195"
                        y3="-0.00028"
                        z3="-1.40274"/>
                  <atom elementType="B"
                        id="a2"
                        x3="1.54096"
                        y3="-0.0001"
                        z3="0.10509"/>
                  <atom elementType="B"
                        id="a3"
                        x3="0.53998"
                        y3="0.8933"
                        z3="1.26622"/>
                  <atom elementType="B"
                        id="a4"
                        x3="-1.86383"
                        y3="0.00009"
                        z3="-0.08291"/>
                  <atom elementType="B"
                        id="a5"
                        x3="-0.87197"
                        y3="-0.89161"
                        z3="-1.26468"/>
                  <atom elementType="B"
                        id="a6"
                        x3="-0.95385"
                        y3="-1.44094"
                        z3="0.43904"/>
                  <atom elementType="B"
                        id="a7"
                        x3="0.53989"
                        y3="-0.89295"
                        z3="1.26651"/>
                  <atom elementType="B"
                        id="a8"
                        x3="0.59198"
                        y3="1.44808"
                        z3="-0.41637"/>
                  <atom elementType="B"
                        id="a9"
                        x3="-0.87187"
                        y3="0.89128"
                        z3="-1.26497"/>
                  <atom elementType="B"
                        id="a10"
                        x3="-0.95367"
                        y3="1.44118"
                        z3="0.43856"/>
                  <atom elementType="B"
                        id="a11"
                        x3="-0.99177"
                        y3="0.00029"
                        z3="1.48345"/>
                  <atom elementType="B"
                        id="a12"
                        x3="0.5918"
                        y3="-1.44831"
                        z3="-0.41589"/>
                  <atom elementType="Br"
                        id="a13"
                        x3="1.9902"
                        y3="-0.00056"
                        z3="-2.90622"/>
                  <atom elementType="Br"
                        id="a14"
                        x3="1.3776"
                        y3="1.92789"
                        z3="2.70082"/>
                  <atom elementType="Br"
                        id="a15"
                        x3="-3.80951"
                        y3="0.00019"
                        z3="-0.19046"/>
                  <atom elementType="Br"
                        id="a16"
                        x3="-1.62421"
                        y3="-1.89496"
                        z3="-2.76114"/>
                  <atom elementType="Br"
                        id="a17"
                        x3="-1.84961"
                        y3="-3.10165"
                        z3="0.92974"/>
                  <atom elementType="Br"
                        id="a18"
                        x3="1.37747"
                        y3="-1.9271"
                        z3="2.70143"/>
                  <atom elementType="Br"
                        id="a19"
                        x3="1.36942"
                        y3="3.15734"
                        z3="-1.01449"/>
                  <atom elementType="Br"
                        id="a20"
                        x3="-1.62403"
                        y3="1.89422"
                        z3="-2.76175"/>
                  <atom elementType="Br"
                        id="a21"
                        x3="-1.84923"
                        y3="3.10213"
                        z3="0.9287"/>
                  <atom elementType="Br"
                        id="a22"
                        x3="-1.9368"
                        y3="0.00062"
                        z3="3.18867"/>
                  <atom elementType="Br"
                        id="a23"
                        x3="1.36893"
                        y3="-3.15792"
                        z3="-1.01343"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.97366"
                        y3="-0.00032"
                        z3="-1.58092"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.13987"
                        y3="-0.00015"
                        z3="0.0348"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.88415"
                        y3="1.20302"
                        z3="0.1343"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.88416"
                        y3="-1.20334"
                        z3="0.13401"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.26376"
                        y3="1.20245"
                        z3="0.24508"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.36161"
                        y3="2.14355"
                        z3="0.11883"/>
                  <atom elementType="C"
                        id="a30"
                        x3="5.26377"
                        y3="-1.20279"
                        z3="0.24478"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.36162"
                        y3="-2.14387"
                        z3="0.1183"/>
                  <atom elementType="C"
                        id="a32"
                        x3="5.95929"
                        y3="-0.00018"
                        z3="0.29348"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.79433"
                        y3="2.1427"
                        z3="0.31052"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.79434"
                        y3="-2.14305"
                        z3="0.30999"/>
                  <atom elementType="C"
                        id="a35"
                        x3="7.49409"
                        y3="-0.00019"
                        z3="0.41997"/>
                  <atom elementType="C"
                        id="a36"
                        x3="8.69123"
                        y3="-0.00019"
                        z3="0.51863"/>
                  <atom elementType="H"
                        id="a37"
                        x3="9.75761"
                        y3="-0.0002"
                        z3="0.60652"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
               </bondArray>
               <formula concise="C8H6B12Br11"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1104.7616000000003</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/C8H6B12Br11/c1-2-7-3-5-8(6-4-7)9-10(21)11(9,22)13(9,24)14(9,25)12(9,10,23)16(10,27)15(10,11,26)17(11,13,28)19(13,14,30)18(12,14,16,29)20(15,16,17,19)31/h1,3-6,21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,35,28,30,26,27,32,25,2,1,8,12,3,7,9,5,10,6,11,4,13,19,23,14,18,20,16,21,17,22,15/E:(3,4)(5,6)(11,12)(13,14)(15,16)(17,18)(22,23)(24,25)(26,27)(28,29)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.6,19.6,20.6,21.2/rA:37nB6B6B6B6B6B6B6B6B6B6B6B6Br2BrBrBrBrBrBrBrBrBrBrHC3C3C3C3HC3HC3HHC2C2H/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2;s25;s25;s26;s26;s27;s27;s28s30;s28;s30;s32;s35;s36;/rC:.632,-.0003,-1.4027;1.541,-.0001,.1051;.54,.8933,1.2662;-1.8638,.0001,-.0829;-.872,-.8916,-1.2647;-.9538,-1.4409,.439;.5399,-.893,1.2665;.592,1.4481,-.4164;-.8719,.8913,-1.265;-.9537,1.4412,.4386;-.9918,.0003,1.4834;.5918,-1.4483,-.4159;1.9902,-.0006,-2.9062;1.3776,1.9279,2.7008;-3.8095,.0002,-.1905;-1.6242,-1.895,-2.7611;-1.8496,-3.1016,.9297;1.3775,-1.9271,2.7014;1.3694,3.1573,-1.0145;-1.624,1.8942,-2.7618;-1.8492,3.1021,.9287;-1.9368,.0006,3.1887;1.3689,-3.1579,-1.0134;2.9737,-.0003,-1.5809;3.1399,-.0001,.0348;3.8841,1.203,.1343;3.8842,-1.2033,.134;5.2638,1.2025,.2451;3.3616,2.1435,.1188;5.2638,-1.2028,.2448;3.3616,-2.1439,.1183;5.9593,-.0002,.2935;5.7943,2.1427,.3105;5.7943,-2.1431,.31;7.4941,-.0002,.42;8.6912,-.0002,.5186;9.7576,-.0002,.6065;</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/mr11xiby-G16-18041321/Gau-2232033.inp" -scrdir="/work/mr11xiby-G16-18041321/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=417792MB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">CPU=0-127</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=/home/sc.uni-leipzig.de/mr11xiby/g16/chk/B12Br11_Phenylacetylen_Ar_ins_TS_4</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt=(ts,noeigentest,calcfc) freq=noraman b3lyp/def2tzvpp empiricaldi</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,10=4,11=1,18=20,26=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=2,74=-5,124=41,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=5,85=150/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1,13=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,10=4,11=1,18=20,26=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">1/5=1,11=1,18=20,26=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=1/1</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="56">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 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 25 25 26 26 27 27 28 28 30 30 32 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">2 5 8 9 12 13 3 7 8 12 25 7 8 10 11 14 5 6 9 10 11 15 6 9 12 16 7 11 12 17 11 12 18 9 10 19 10 20 11 21 22 23 24 26 27 28 29 30 31 32 33 32 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.7606 1.7537 1.7528 1.7537 1.7528 2.0262 1.7744 1.7743 1.8082 1.8082 1.6005 1.7862 1.7725 1.7934 1.7863 1.9571 1.782 1.7824 1.782 1.7824 1.7928 1.9486 1.792 1.7829 1.7813 1.9524 1.7934 1.7803 1.7663 1.9497 1.7863 1.7725 1.957 1.7813 1.7663 1.9707 1.7919 1.9524 1.7803 1.9496 1.9496 1.9707 1.6503 1.4183 1.4183 1.3841 1.0761 1.3841 1.0761 1.3901 1.0816 1.3901 1.0816 1.54 1.2012 1.07</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="139">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="139">2 2 2 5 5 8 8 9 9 12 1 1 1 3 3 7 7 8 8 12 2 2 2 7 7 7 8 8 10 11 5 5 5 6 6 6 9 9 10 11 1 1 1 4 4 6 6 9 9 12 4 4 4 5 5 5 7 11 11 12 2 2 2 3 3 3 6 11 11 12 1 1 1 2 2 2 3 3 9 10 1 1 1 4 4 5 5 5 8 10 3 3 3 4 4 8 8 9 9 11 3 3 3 4 4 6 6 7 7 10 1 1 1 2 2 2 5 5 6 7 1 2 2 26 25 25 28 25 25 30 26 26 32 27 27 32 28 28 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="139">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 13 25 25 25 26 26 26 27 27 27 28 28 28 30 30 30 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="139">5 9 13 8 13 12 13 12 13 13 3 7 25 12 25 8 25 12 25 25 10 11 14 8 10 14 11 14 14 14 10 11 15 9 10 15 11 15 15 15 4 6 16 12 16 9 16 12 16 16 7 12 17 7 11 17 17 12 17 17 6 11 18 6 12 18 18 12 18 18 3 10 19 9 10 19 9 19 19 19 4 10 20 8 20 8 10 20 20 20 4 9 21 8 21 11 21 11 21 21 4 6 22 7 22 10 22 10 22 22 6 7 23 5 6 23 7 23 23 23 24 26 27 27 28 29 29 30 31 31 32 33 33 32 34 34 30 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="139">112.0492 112.0495 106.8211 110.863 129.2896 111.4251 115.6566 110.8626 129.2879 115.6595 105.6177 105.6187 118.5668 107.198 126.3243 107.1979 126.3268 106.4309 120.7749 120.7791 108.7637 108.1568 120.2925 108.2498 107.7904 121.9074 107.2823 121.1879 122.2272 122.8297 108.3224 107.9828 121.2774 108.3231 107.8949 121.7328 107.9828 121.2769 121.7326 122.2704 105.9746 105.655 122.0919 107.3235 123.4355 107.8609 123.6128 108.2134 120.9171 121.4144 108.2585 107.9615 121.8558 107.8756 108.0937 121.4263 121.7917 107.8163 122.1502 121.3528 108.7641 108.1579 120.2897 107.79 108.2505 121.9059 122.2293 107.2816 122.8311 121.1881 106.0361 106.8039 122.4726 108.562 108.4532 125.1077 109.2866 124.8317 116.7894 119.7023 105.9744 105.6547 122.0928 107.3237 123.4343 108.2129 107.8611 120.9166 121.4155 123.6127 108.259 107.8769 121.791 107.9623 121.8553 107.8165 121.3529 108.0941 121.4261 122.1496 108.1146 108.3668 121.4626 108.1148 121.8984 108.0856 121.573 108.3659 121.4623 121.5744 106.8045 106.0355 122.4745 108.5624 108.4536 125.1104 109.2874 116.7874 119.6988 124.8316 78.6728 121.4107 121.4153 116.0646 121.8953 119.0552 119.049 121.8954 119.055 119.0491 120.1241 119.5676 120.3002 120.124 119.5676 120.3003 119.7943 120.1002 120.1003</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="139">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="4">A140 A141 A142 A143</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">32 35 32 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">35 36 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">36 37 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="309">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 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="309">5 5 5 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 5 5 5 12 12 12 13 13 13 2 2 2 12 12 12 13 13 13 8 8 8 9 9 9 13 13 13 2 5 8 9 12 1 1 1 12 12 12 25 25 25 1 1 1 8 8 8 25 25 25 7 7 7 12 12 12 25 25 25 3 3 3 8 8 8 25 25 25 1 1 3 3 7 7 8 8 12 12 8 8 8 10 10 10 14 14 14 7 7 7 11 11 11 14 14 14 2 2 2 7 7 7 14 14 14 2 2 2 8 8 8 14 14 14 10 10 10 11 11 11 15 15 15 9 9 9 10 10 10 15 15 15 6 6 6 11 11 11 15 15 15 5 5 5 6 6 6 15 15 15 5 5 5 9 9 9 15 15 15 1 1 1 9 9 9 16 16 16 6 6 6 12 12 12 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 5 5 5 17 17 17 5 5 5 12 12 12 17 17 17 4 4 4 11 11 11 17 17 17 2 2 2 12 12 12 18 18 18 3 3 3 11 11 11 18 18 18 2 2 2 3 3 3 19 19 19 1 1 1 2 2 2 19 19 19 1 1 1 5 5 5 20 20 20 8 8 8 9 9 9 21 21 21 2 2 27 27 2 2 26 26 25 25 29 29 25 25 31 31 26 26 33 33 27 27 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="309">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 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 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 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 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="309">2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 3 3 3 3 3 3 3 3 3 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 25 25 25 25 25 25 25 25 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 11 11 11 11 11 11 11 11 11 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 32 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="309">3 7 25 3 7 25 3 7 25 4 6 16 4 6 16 4 6 16 3 10 19 3 10 19 3 10 19 4 10 20 4 10 20 4 10 20 6 7 23 6 7 23 6 7 23 24 24 24 24 24 10 11 14 10 11 14 10 11 14 6 11 18 6 11 18 6 11 18 9 10 19 9 10 19 9 10 19 5 6 23 5 6 23 5 6 23 26 27 26 27 26 27 26 27 26 27 6 12 18 6 12 18 6 12 18 1 9 19 1 9 19 1 9 19 4 9 21 4 9 21 4 9 21 4 6 22 4 6 22 4 6 22 1 12 16 1 12 16 1 12 16 7 12 17 7 12 17 7 12 17 1 8 20 1 8 20 1 8 20 3 8 21 3 8 21 3 8 21 3 7 22 3 7 22 3 7 22 7 11 17 7 11 17 7 11 17 8 10 20 8 10 20 8 10 20 2 7 23 2 7 23 2 7 23 2 3 18 2 3 18 2 3 18 3 10 22 3 10 22 3 10 22 1 2 23 1 2 23 1 2 23 4 10 22 4 10 22 4 10 22 1 5 23 1 5 23 1 5 23 4 5 20 4 5 20 4 5 20 4 11 21 4 11 21 4 11 21 3 11 21 3 11 21 3 11 21 6 7 22 6 7 22 6 7 22 28 29 28 29 30 31 30 31 32 33 32 33 32 34 32 34 30 35 30 35 28 35 28 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="309">-64.7717 -1.7511 146.7416 1.7496 64.7703 -146.7371 148.4877 -148.4916 0.001 64.4767 2.0353 -146.6509 -2.6562 -65.0976 146.2162 -158.2334 139.3251 -9.3611 66.5514 2.7721 -140.9065 0.5494 -63.23 153.0915 -134.2424 161.9783 18.2997 -64.4761 -2.0343 146.6527 2.6562 65.0979 -146.2151 158.2361 -139.3221 9.3649 63.2299 -0.5501 -153.0945 -2.7724 -66.5524 140.9032 -161.9798 134.2402 -18.3041 -0.003 -138.9481 66.4317 138.9402 -66.4375 -0.7373 62.5029 -149.0283 -62.2907 0.9496 149.4184 144.5274 -152.2323 -3.7635 0.7387 -62.5012 149.0299 62.2919 -0.948 -149.4169 -144.5315 152.2286 3.7597 -63.5595 0.8091 151.6303 -1.3322 63.0364 -146.1423 141.4726 -154.1588 -3.3376 63.5589 -0.8107 -151.6298 1.3325 -63.0372 146.1438 -141.4703 154.16 3.341 96.2727 -96.2438 -45.0588 122.4247 -122.3893 45.0942 27.4971 -165.0193 165.0501 -27.4664 -62.7817 -0.0013 147.9532 -0.001 62.7794 -149.2662 149.263 -147.9566 -0.0021 -0.3251 62.351 -152.0365 -63.661 -0.9849 144.6276 147.9052 -149.4187 -3.8062 62.7835 -0.4709 -148.0854 -0.5171 -63.7714 148.614 -149.6617 147.084 -0.5306 -64.114 -0.7455 147.4593 0.5966 63.9651 -147.8301 148.392 -148.2396 -0.0348 1.4968 63.8114 -146.8479 -61.7079 0.6066 149.9474 149.6459 -148.0395 1.3012 63.0269 -0.1505 -147.8646 -0.8382 -64.0156 148.2703 -148.9973 147.8253 0.1112 -1.4965 -63.8106 146.8479 61.7082 -0.6059 -149.9474 -149.6465 148.0394 -1.3021 -63.0281 0.15 147.8648 0.8376 64.0156 -148.2696 148.9968 -147.8252 -0.1104 63.4714 -0.0072 -148.2676 0.0075 -63.4711 148.2685 -148.26 148.2614 0.0009 -1.4862 61.9202 -149.2425 -63.8184 -0.412 148.4253 146.5954 -149.9982 -1.1609 62.6461 0.0006 -150.5647 0.0006 -62.6449 146.7897 -146.788 150.5665 0.0012 -64.1588 -0.9926 147.7175 -0.8403 62.3259 -148.964 145.7506 -151.0832 -2.373 -62.7837 0.5187 149.6631 0.47 63.7724 -147.0832 148.084 -148.6136 0.5308 -63.2595 0.6673 148.5778 0.236 64.1627 -147.9268 148.1759 -147.8973 0.0131 1.7441 64.1982 -143.1353 -62.0998 0.3543 153.0208 149.653 -147.8929 4.7736 64.1128 0.7446 -147.4608 -0.5979 -63.9661 147.8285 -148.3947 148.2372 0.0318 0.3271 -62.3489 152.0415 63.6626 0.9866 -144.623 -147.9017 149.4223 3.8127 64.158 0.8394 -145.7515 0.9911 -62.3275 151.0816 -147.7211 148.9602 2.3694 -1.7436 62.1005 -149.653 -64.1972 -0.3532 147.8934 143.1363 -153.0196 -4.7731 1.4862 -61.9207 149.2428 63.8179 0.411 -148.4255 -146.5966 149.9965 1.16 -64.1634 -0.2361 147.9267 -0.6669 63.2604 -148.5768 147.897 -148.1757 -0.013 171.6669 -8.6092 3.5485 -176.7276 -171.6669 8.611 -3.5491 176.7287 -1.5311 179.5022 178.745 -0.2217 1.5322 -179.5016 -178.7456 0.2205 -0.6909 -179.861 178.2682 -0.9019 0.6903 179.8604 -178.2682 0.902</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="309">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="l301.basis" dictRef="g:primbasis">
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1415</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">1232</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">2376</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1415</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">13432.0377664568</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">saddle point</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 8 out of a maximum of 222</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="105">-0.01768 0.00163 0.01157 0.01172 0.01210 0.01236 0.01243 0.01260 0.01385 0.01400 0.01472 0.01504 0.01569 0.01597 0.01615 0.01623 0.01627 0.01640 0.01654 0.01664 0.01762 0.01773 0.01809 0.01818 0.01854 0.01898 0.01903 0.01941 0.01995 0.02023 0.02068 0.02097 0.02206 0.02224 0.02235 0.02357 0.02487 0.02640 0.02674 0.02710 0.02739 0.02827 0.03031 0.03361 0.03492 0.03692 0.03718 0.03763 0.03819 0.03885 0.03898 0.03944 0.04012 0.04085 0.04449 0.04928 0.06037 0.06181 0.06517 0.06547 0.06890 0.06972 0.07151 0.07892 0.08179 0.08262 0.08300 0.08680 0.09251 0.11140 0.11347 0.11845 0.12362 0.13316 0.14888 0.16063 0.16185 0.16378 0.17242 0.17315 0.17556 0.17576 0.17706 0.17763 0.17782 0.17817 0.18481 0.19025 0.19381 0.27033 0.27239 0.30553 0.33668 0.35595 0.35741 0.36486 0.37582 0.38385 0.39322 0.40593 0.40654 0.45188 0.47208 0.51306 1.08548</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda0">4.653370571e-11</scalar>
                        <scalar dataType="xsd:double" dictRef="g:lambda">0.00000000e+00</scalar>
                     </list>
                     <list cmlx:templateRef="nolinear">
                        <scalar dataType="xsd:string" dictRef="g:linear">Linear search</scalar>
                     </list>
                     <list cmlx:templateRef="iteration">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00002065 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000000 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="508">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 R54 R55 R56 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 A141 A142 A143 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 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309</array>
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                               size="308">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.631951"
                                 y3="-0.000278"
                                 z3="-1.402738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a2"
                                 x3="1.540962"
                                 y3="-0.000096"
                                 z3="0.105094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a3"
                                 x3="0.539975"
                                 y3="0.893298"
                                 z3="1.26622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a4"
                                 x3="-1.863833"
                                 y3="0.000086"
                                 z3="-0.082912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a5"
                                 x3="-0.871967"
                                 y3="-0.891612"
                                 z3="-1.264682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a6"
                                 x3="-0.953846"
                                 y3="-1.44094"
                                 z3="0.439044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a7"
                                 x3="0.539885"
                                 y3="-0.892947"
                                 z3="1.266513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a8"
                                 x3="0.591981"
                                 y3="1.44808"
                                 z3="-0.416365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a9"
                                 x3="-0.871868"
                                 y3="0.891283"
                                 z3="-1.264972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a10"
                                 x3="-0.953667"
                                 y3="1.441175"
                                 z3="0.438556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a11"
                                 x3="-0.991771"
                                 y3="0.000294"
                                 z3="1.483454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a12"
                                 x3="0.591798"
                                 y3="-1.448307"
                                 z3="-0.415887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a13"
                                 x3="1.990202"
                                 y3="-0.000556"
                                 z3="-2.906217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a14"
                                 x3="1.377603"
                                 y3="1.927887"
                                 z3="2.700816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a15"
                                 x3="-3.809511"
                                 y3="0.000193"
                                 z3="-0.190462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a16"
                                 x3="-1.624205"
                                 y3="-1.894964"
                                 z3="-2.761137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a17"
                                 x3="-1.849613"
                                 y3="-3.101653"
                                 z3="0.929738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a18"
                                 x3="1.377467"
                                 y3="-1.927096"
                                 z3="2.701425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a19"
                                 x3="1.36942"
                                 y3="3.15734"
                                 z3="-1.014487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a20"
                                 x3="-1.62403"
                                 y3="1.894219"
                                 z3="-2.761748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a21"
                                 x3="-1.84923"
                                 y3="3.102128"
                                 z3="0.928697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a22"
                                 x3="-1.936797"
                                 y3="0.000615"
                                 z3="3.188675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a23"
                                 x3="1.368928"
                                 y3="-3.157917"
                                 z3="-1.013425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.973664"
                                 y3="-0.000318"
                                 z3="-1.580919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.139869"
                                 y3="-0.000149"
                                 z3="0.034801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.884152"
                                 y3="1.203019"
                                 z3="0.134295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.884155"
                                 y3="-1.203335"
                                 z3="0.134008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.263764"
                                 y3="1.202452"
                                 z3="0.245076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.361613"
                                 y3="2.143554"
                                 z3="0.118827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.263772"
                                 y3="-1.202791"
                                 z3="0.244778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.361618"
                                 y3="-2.143869"
                                 z3="0.118297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="5.959291"
                                 y3="-0.000175"
                                 z3="0.293482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.794326"
                                 y3="2.142701"
                                 z3="0.310522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.794337"
                                 y3="-2.143055"
                                 z3="0.309991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="7.494088"
                                 y3="-0.000185"
                                 z3="0.419971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="8.691229"
                                 y3="-0.000193"
                                 z3="0.518632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="9.757614"
                                 y3="-0.0002"
                                 z3="0.606517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a28 a33" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                        </bondArray>
                        <formula concise="C8H6B12Br11"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1104.7616000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C8H6B12Br11/c1-2-7-3-5-8(6-4-7)9-10(21)11(9,22)13(9,24)14(9,25)12(9,10,23)16(10,27)15(10,11,26)17(11,13,28)19(13,14,30)18(12,14,16,29)20(15,16,17,19)31/h1,3-6,21H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,35,28,30,26,27,32,25,2,1,8,12,3,7,9,5,10,6,11,4,13,19,23,14,18,20,16,21,17,22,15/E:(3,4)(5,6)(11,12)(13,14)(15,16)(17,18)(22,23)(24,25)(26,27)(28,29)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.6,19.6,20.6,21.2/rA:37nB6B6B6B6B6B6B6B6B6B6B6B6Br2BrBrBrBrBrBrBrBrBrBrHC3C3C3C3HC3HC3HHC2C2H/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2;s25;s25;s26;s26;s27;s27;s28s30;s28;s30;s32;s35;s36;/rC:.632,-.0003,-1.4027;1.541,-.0001,.1051;.54,.8933,1.2662;-1.8638,.0001,-.0829;-.872,-.8916,-1.2647;-.9538,-1.4409,.439;.5399,-.8929,1.2665;.592,1.4481,-.4164;-.8719,.8913,-1.265;-.9537,1.4412,.4386;-.9918,.0003,1.4835;.5918,-1.4483,-.4159;1.9902,-.0006,-2.9062;1.3776,1.9279,2.7008;-3.8095,.0002,-.1905;-1.6242,-1.895,-2.7611;-1.8496,-3.1017,.9297;1.3775,-1.9271,2.7014;1.3694,3.1573,-1.0145;-1.624,1.8942,-2.7617;-1.8492,3.1021,.9287;-1.9368,.0006,3.1887;1.3689,-3.1579,-1.0134;2.9737,-.0003,-1.5809;3.1399,-.0001,.0348;3.8842,1.203,.1343;3.8842,-1.2033,.134;5.2638,1.2025,.2451;3.3616,2.1436,.1188;5.2638,-1.2028,.2448;3.3616,-2.1439,.1183;5.9593,-.0002,.2935;5.7943,2.1427,.3105;5.7943,-2.1431,.31;7.4941,-.0002,.42;8.6912,-.0002,.5186;9.7576,-.0002,.6065;</scalar>
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                     </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">C8H6B12Br11(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">
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                              </property>
                           </atom>
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                                 x3="-1.34333"
                                 y3="0.000072"
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                           </atom>
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                           </atom>
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                           </atom>
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                                 y3="3.101681"
                                 z3="0.988499">
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                           <atom elementType="C"
                                 id="a36"
                                 x3="-8.503635"
                                 y3="0.000067"
                                 z3="0.212217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-9.572426"
                                 y3="0.000059"
                                 z3="0.263079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a33" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                        </bondArray>
                        <formula concise="C8H6B12Br11"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1104.7616000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C8H6B12Br11/c1-2-7-3-5-8(6-4-7)9-10(21)11(9,22)13(9,24)14(9,25)12(9,10,23)16(10,27)15(10,11,26)17(11,13,28)19(13,14,30)18(12,14,16,29)20(15,16,17,19)31/h1,3-6,21H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,35,28,30,26,27,32,25,2,1,8,12,3,7,9,5,10,6,11,4,13,19,23,14,18,20,16,21,17,22,15/E:(3,4)(5,6)(11,12)(13,14)(15,16)(17,18)(22,23)(24,25)(26,27)(28,29)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.6,19.6,20.6,21.2/rA:37nB6B6B6B6B6B6B6B6B6B6B6B6Br2BrBrBrBrBrBrBrBrBrBrHC3C3C3C3HC3HC3HHC2C2H/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2;s25;s25;s26;s26;s27;s27;s28s30;s28;s30;s32;s35;s36;/rC:-.3826,.0003,-1.4286;-1.3433,.0001,.0468;-.3832,-.8933,1.242;2.0659,-.0001,-.023;1.1156,.8916,-1.2385;1.1384,1.441,.4671;-.3831,.8929,1.2422;-.3768,-1.4481,-.4414;1.1156,-.8913,-1.2388;1.1383,-1.4412,.4666;1.1401,-.0003,1.5122;-.3767,1.4483,-.441;-1.6879,.0005,-2.9783;-1.27,-1.9279,2.6466;4.0142,-.0001,-.0631;1.9193,1.895,-2.708;2.0166,3.1017,.9885;-1.27,1.9271,2.6472;-1.133,-3.1574,-1.0661;1.9192,-1.8942,-2.7086;2.0163,-3.1021,.9875;2.0254,-.0006,3.2491;-1.1327,3.1579,-1.0651;-2.7167,.0003,-1.6879;-2.9388,.0001,-.0789;-3.6861,-1.2031,-.0052;-3.6861,1.2033,-.0055;-5.0687,-1.2025,.0577;-3.1633,-2.1436,-.0026;-5.0688,1.2027,.0573;-3.1634,2.1438,-.0031;-5.7655,.0001,.0819;-5.6012,-2.1428,.1047;-5.6013,2.143,.1041;-7.3038,.0001,.1551;-8.5036,.0001,.2122;-9.5724,.0001,.2631;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0579624 0.0458118 0.0449901</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="250">-482.84127 -482.75681 -482.75681 -482.74587 -482.74587 -482.74487 -482.74486 -482.73640 -482.73640 -482.73474 -482.73391 -62.48793 -62.40431 -62.40430 -62.39341 -62.39341 -62.39233 -62.39233 -62.38396 -62.38396 -62.38229 -62.38148 -56.30284 -56.30252 -56.30037 -56.21991 -56.21990 -56.21735 -56.21735 -56.21732 -56.21732 -56.20903 -56.20903 -56.20793 -56.20793 -56.20646 -56.20646 -56.20637 -56.20637 -56.20539 -56.20539 -56.20534 -56.20534 -56.19958 -56.19958 -56.19792 -56.19710 -56.19697 -56.19697 -56.19695 -56.19695 -56.19530 -56.19528 -56.19448 -56.19447 -10.17768 -10.14608 -10.13543 -10.13542 -10.13482 -10.13480 -10.13203 -10.13113 -8.67795 -8.59468 -8.59468 -8.58386 -8.58385 -8.58269 -8.58268 -8.57441 -8.57441 -8.57275 -8.57194 -6.71526 -6.70306 -6.70306 -6.70132 -6.70108 -6.69812 -6.69788 -6.69408 -6.69400 -6.69347 -6.69250 -6.67862 -6.50290 -6.50202 -6.49525 -6.42216 -6.42216 -6.41421 -6.41421 -6.41412 -6.41412 -6.41148 -6.41148 -6.41020 -6.41020 -6.40341 -6.40341 -6.40313 -6.40313 -6.40223 -6.40223 -6.40208 -6.40208 -6.40206 -6.40206 -6.40041 -6.39959 -6.39385 -6.39385 -6.39379 -6.39379 -6.39219 -6.39212 -6.39136 -6.39131 -2.61995 -2.61968 -2.61419 -2.61354 -2.61204 -2.53720 -2.53720 -2.53481 -2.53481 -2.53474 -2.53474 -2.52835 -2.52835 -2.52834 -2.52833 -2.52651 -2.52651 -2.52524 -2.52524 -2.52411 -2.52411 -2.52388 -2.52388 -2.52284 -2.52284 -2.52272 -2.52271 -2.51738 -2.51738 -2.51738 -2.51738 -2.51709 -2.51709 -2.51631 -2.51631 -2.51630 -2.51630 -2.51544 -2.51462 -2.51459 -2.51458 -2.51454 -2.51454 -2.51293 -2.51288 -2.51211 -2.51207 -2.50793 -2.50793 -2.50793 -2.50793 -2.50626 -2.50626 -2.50545 -2.50544 -0.82448 -0.77623 -0.74098 -0.73364 -0.70986 -0.69513 -0.69444 -0.68673 -0.68324 -0.67254 -0.67171 -0.67147 -0.66575 -0.66341 -0.65971 -0.65919 -0.58444 -0.56627 -0.55721 -0.55475 -0.55121 -0.50652 -0.47457 -0.44000 -0.42536 -0.41752 -0.41150 -0.41036 -0.40382 -0.39739 -0.38998 -0.38058 -0.37388 -0.35314 -0.33173 -0.32017 -0.30886 -0.30492 -0.29877 -0.29693 -0.29679 -0.29632 -0.29536 -0.29079 -0.28332 -0.27867 -0.26616 -0.26218 -0.25897 -0.25832 -0.25659 -0.25315 -0.24799 -0.24689 -0.22119 -0.21045 -0.20799 -0.20383 -0.20188 -0.19974 -0.19877 -0.19370 -0.19270 -0.18705 -0.18582 -0.18350 -0.18332 -0.18116 -0.17963 -0.16802 -0.16658 -0.16658 -0.16624 -0.16568 -0.16521 -0.16390</array>
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                  <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="37">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</array>
                           <array dataType="xsd:string" dictRef="cc:elementType" size="37">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 C C H C H C H H C C H</array>
                           <array dataType="xsd:double" dictRef="x:charge" size="37">-0.430057 0.578278 -0.153575 0.206930 0.022130 -0.044773 -0.153263 0.311855 0.022303 -0.045183 -0.090592 0.311950 0.125007 -0.186658 -0.165567 -0.162813 -0.162152 -0.186645 -0.193608 -0.162821 -0.162141 -0.163332 -0.193623 0.130613 0.049623 -0.177776 -0.177851 -0.158177 0.139799 -0.158130 0.139875 -0.089992 0.139161 0.139160 -0.375040 0.232130 0.244957</array>
                        </list>
                        <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                     </module>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-8.9243 0.0007 -3.7824</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.6927</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-333.6243 -354.7005 -349.2839</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0015 6.2147 -0.0033</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.2453 -8.8310 -3.4143 -0.0015 6.2147 -0.0033</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">34.3929 -0.0038 -48.9705 52.9505 0.0008 -6.6621 66.5022 0.0052 -0.9056 0.0081</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12844.6470 -7260.6814 -6731.9175 0.0186 -42.7093 0.0209 -0.0006 99.7483 -0.0206 -3618.8322 -3677.6390 -2369.1989 -0.0271 3.7826 -0.0005</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="0.628666"
                                 y3="-0.000205"
                                 z3="-1.41613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a2"
                                 x3="1.548111"
                                 y3="-0.000053"
                                 z3="0.084557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a3"
                                 x3="0.561008"
                                 y3="0.893349"
                                 z3="1.256135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a4"
                                 x3="-1.854726"
                                 y3="0.000066"
                                 z3="-0.07104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a5"
                                 x3="-0.873802"
                                 y3="-0.891701"
                                 z3="-1.262407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a6"
                                 x3="-0.939824"
                                 y3="-1.441195"
                                 z3="0.442269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a7"
                                 x3="0.560937"
                                 y3="-0.89308"
                                 z3="1.25636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a8"
                                 x3="0.597574"
                                 y3="1.447654"
                                 z3="-0.427474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a9"
                                 x3="-0.873729"
                                 y3="0.891454"
                                 z3="-1.262632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a10"
                                 x3="-0.939708"
                                 y3="1.441382"
                                 z3="0.441906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a11"
                                 x3="-0.968267"
                                 y3="0.000226"
                                 z3="1.487518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a12"
                                 x3="0.597457"
                                 y3="-1.447812"
                                 z3="-0.42711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a13"
                                 x3="1.976376"
                                 y3="-0.000444"
                                 z3="-2.926941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a14"
                                 x3="1.41497"
                                 y3="1.926855"
                                 z3="2.681515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a15"
                                 x3="-3.801027"
                                 y3="0.000134"
                                 z3="-0.159844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a16"
                                 x3="-1.639719"
                                 y3="-1.896095"
                                 z3="-2.75071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a17"
                                 x3="-1.829643"
                                 y3="-3.102246"
                                 z3="0.94132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a18"
                                 x3="1.414824"
                                 y3="-1.926294"
                                 z3="2.681995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a19"
                                 x3="1.375367"
                                 y3="3.154901"
                                 z3="-1.030285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a20"
                                 x3="-1.639564"
                                 y3="1.895535"
                                 z3="-2.751188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a21"
                                 x3="-1.829391"
                                 y3="3.102632"
                                 z3="0.940537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a22"
                                 x3="-1.89657"
                                 y3="0.000479"
                                 z3="3.201474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a23"
                                 x3="1.375101"
                                 y3="-3.15528"
                                 z3="-1.029489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.96519"
                                 y3="-0.000308"
                                 z3="-1.583045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.14773"
                                 y3="-0.000121"
                                 z3="0.002644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.893118"
                                 y3="1.202594"
                                 z3="0.117431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.893037"
                                 y3="-1.202864"
                                 z3="0.117666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.265995"
                                 y3="1.206713"
                                 z3="0.251622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.372576"
                                 y3="2.144278"
                                 z3="0.092454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.265914"
                                 y3="-1.20705"
                                 z3="0.251857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.37243"
                                 y3="-2.144517"
                                 z3="0.092871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="5.975269"
                                 y3="-0.000187"
                                 z3="0.311769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.801276"
                                 y3="2.142273"
                                 z3="0.327092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.801131"
                                 y3="-2.142632"
                                 z3="0.327508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="7.391345"
                                 y3="-0.000222"
                                 z3="0.443606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="8.588791"
                                 y3="-0.000251"
                                 z3="0.553555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="9.645102"
                                 y3="-0.000277"
                                 z3="0.65411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a28 a33" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                        </bondArray>
                        <formula concise="C8H6B12Br11"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1104.7616000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C8H6B12Br11/c1-2-7-3-5-8(6-4-7)9-10(21)11(9,22)13(9,24)14(9,25)12(9,10,23)16(10,27)15(10,11,26)17(11,13,28)19(13,14,30)18(12,14,16,29)20(15,16,17,19)31/h1,3-6,21H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,35,28,30,26,27,32,25,2,1,8,12,3,7,9,5,10,6,11,4,13,19,23,14,18,20,16,21,17,22,15/E:(3,4)(5,6)(11,12)(13,14)(15,16)(17,18)(22,23)(24,25)(26,27)(28,29)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.6,19.6,20.6,21.2/rA:37nB6B6B6B6B6B6B6B6B6B6B6B6Br2BrBrBrBrBrBrBrBrBrBrHC3C3C3C3HC3HC3HHC2C2H/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2;s25;s25;s26;s26;s27;s27;s28s30;s28;s30;s32;s35;s36;/rC:.6287,-.0002,-1.4161;1.5481,-.0001,.0846;.561,.8933,1.2561;-1.8547,.0001,-.071;-.8738,-.8917,-1.2624;-.9398,-1.4412,.4423;.5609,-.8931,1.2564;.5976,1.4477,-.4275;-.8737,.8915,-1.2626;-.9397,1.4414,.4419;-.9683,.0002,1.4875;.5975,-1.4478,-.4271;1.9764,-.0004,-2.9269;1.415,1.9269,2.6815;-3.801,.0001,-.1598;-1.6397,-1.8961,-2.7507;-1.8296,-3.1022,.9413;1.4148,-1.9263,2.682;1.3754,3.1549,-1.0303;-1.6396,1.8955,-2.7512;-1.8294,3.1026,.9405;-1.8966,.0005,3.2015;1.3751,-3.1553,-1.0295;2.9652,-.0003,-1.583;3.1477,-.0001,.0026;3.8931,1.2026,.1174;3.893,-1.2029,.1177;5.266,1.2067,.2516;3.3726,2.1443,.0925;5.2659,-1.207,.2519;3.3724,-2.1445,.0929;5.9753,-.0002,.3118;5.8013,2.1423,.3271;5.8011,-2.1426,.3275;7.3913,-.0002,.4436;8.5888,-.0003,.5536;9.6451,-.0003,.6541;</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">C8H6B12Br11(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="-0.362693"
                                 y3="0.000022"
                                 z3="-1.443222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a2"
                                 x3="-1.341696"
                                 y3="0.000007"
                                 z3="0.019308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a3"
                                 x3="-0.402439"
                                 y3="-0.893227"
                                 z3="1.229706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a4"
                                 x3="2.064645"
                                 y3="-0.000007"
                                 z3="0.000569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a5"
                                 x3="1.132356"
                                 y3="0.89159"
                                 z3="-1.229354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a6"
                                 x3="1.129811"
                                 y3="1.44128"
                                 z3="0.476536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a7"
                                 x3="-0.402433"
                                 y3="0.893202"
                                 z3="1.229729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a8"
                                 x3="-0.371307"
                                 y3="-1.447723"
                                 z3="-0.45395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a9"
                                 x3="1.132348"
                                 y3="-0.891565"
                                 z3="-1.229376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a10"
                                 x3="1.129799"
                                 y3="-1.441298"
                                 z3="0.476498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a11"
                                 x3="1.116275"
                                 y3="-0.000022"
                                 z3="1.522249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a12"
                                 x3="-0.371296"
                                 y3="1.447742"
                                 z3="-0.453913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a13"
                                 x3="-1.648608"
                                 y3="0.000042"
                                 z3="-3.006966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a14"
                                 x3="-1.312953"
                                 y3="-1.926602"
                                 z3="2.619739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a15"
                                 x3="4.012942"
                                 y3="-0.000015"
                                 z3="-0.009958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a16"
                                 x3="1.957426"
                                 y3="1.895843"
                                 z3="-2.685793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a17"
                                 x3="1.998806"
                                 y3="3.102419"
                                 z3="1.010747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a18"
                                 x3="-1.312947"
                                 y3="1.926548"
                                 z3="2.619783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a19"
                                 x3="-1.124196"
                                 y3="-3.155067"
                                 z3="-1.087331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a20"
                                 x3="1.957409"
                                 y3="-1.895787"
                                 z3="-2.685843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a21"
                                 x3="1.998781"
                                 y3="-3.102459"
                                 z3="1.010666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a22"
                                 x3="1.974959"
                                 y3="-0.000048"
                                 z3="3.272121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a23"
                                 x3="-1.124161"
                                 y3="3.155114"
                                 z3="-1.087248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.690624"
                                 y3="0.000022"
                                 z3="-1.703888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.936732"
                                 y3="0.000008"
                                 z3="-0.126814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.686093"
                                 y3="-1.20272"
                                 z3="-0.041933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.686097"
                                 y3="1.202737"
                                 z3="-0.041971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.063253"
                                 y3="-1.206874"
                                 z3="0.036985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.164938"
                                 y3="-2.144388"
                                 z3="-0.045866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.063257"
                                 y3="1.206889"
                                 z3="0.036946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.164944"
                                 y3="2.144406"
                                 z3="-0.045936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.774409"
                                 y3="0.000007"
                                 z3="0.068445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.601104"
                                 y3="-2.142444"
                                 z3="0.090993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.601111"
                                 y3="2.14246"
                                 z3="0.090922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-7.194639"
                                 y3="0.000006"
                                 z3="0.143275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-8.395536"
                                 y3="0.000005"
                                 z3="0.20502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-9.455034"
                                 y3="0.000004"
                                 z3="0.263049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a28 a33" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                        </bondArray>
                        <formula concise="C8H6B12Br11"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1104.7616000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C8H6B12Br11/c1-2-7-3-5-8(6-4-7)9-10(21)11(9,22)13(9,24)14(9,25)12(9,10,23)16(10,27)15(10,11,26)17(11,13,28)19(13,14,30)18(12,14,16,29)20(15,16,17,19)31/h1,3-6,21H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,35,28,30,26,27,32,25,2,1,8,12,3,7,9,5,10,6,11,4,13,19,23,14,18,20,16,21,17,22,15/E:(3,4)(5,6)(11,12)(13,14)(15,16)(17,18)(22,23)(24,25)(26,27)(28,29)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.6,19.6,20.6,21.2/rA:37nB6B6B6B6B6B6B6B6B6B6B6B6Br2BrBrBrBrBrBrBrBrBrBrHC3C3C3C3HC3HC3HHC2C2H/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2;s25;s25;s26;s26;s27;s27;s28s30;s28;s30;s32;s35;s36;/rC:-.3627,0,-1.4432;-1.3417,0,.0193;-.4024,-.8932,1.2297;2.0646,0,.0006;1.1324,.8916,-1.2294;1.1298,1.4413,.4765;-.4024,.8932,1.2297;-.3713,-1.4477,-.454;1.1323,-.8916,-1.2294;1.1298,-1.4413,.4765;1.1163,0,1.5222;-.3713,1.4477,-.4539;-1.6486,0,-3.007;-1.313,-1.9266,2.6197;4.0129,0,-.01;1.9574,1.8958,-2.6858;1.9988,3.1024,1.0107;-1.3129,1.9265,2.6198;-1.1242,-3.1551,-1.0873;1.9574,-1.8958,-2.6858;1.9988,-3.1025,1.0107;1.975,0,3.2721;-1.1242,3.1551,-1.0872;-2.6906,0,-1.7039;-2.9367,0,-.1268;-3.6861,-1.2027,-.0419;-3.6861,1.2027,-.042;-5.0633,-1.2069,.037;-3.1649,-2.1444,-.0459;-5.0633,1.2069,.0369;-3.1649,2.1444,-.0459;-5.7744,0,.0684;-5.6011,-2.1424,.091;-5.6011,2.1425,.0909;-7.1946,0,.1433;-8.3955,0,.205;-9.455,0,.263;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0579861 0.0460040 0.0451741</array>
                  </module>
               </module>
               <module cmlx:templateRef="l401"/>
               <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=1111111111111111111111111111111111111</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   114 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     0.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">108 vectors produced by pass  0 Test12= 2.45D-13 1.00D-09 XBig12= 1.58D-01 1.45D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   108 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">108 vectors produced by pass  1 Test12= 2.45D-13 1.00D-09 XBig12= 3.79D-02 3.95D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">108 vectors produced by pass  2 Test12= 2.45D-13 1.00D-09 XBig12= 7.64D-04 3.77D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">108 vectors produced by pass  3 Test12= 2.45D-13 1.00D-09 XBig12= 1.77D-05 4.68D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">108 vectors produced by pass  4 Test12= 2.45D-13 1.00D-09 XBig12= 1.80D-07 6.10D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">108 vectors produced by pass  5 Test12= 2.45D-13 1.00D-09 XBig12= 7.84D-10 3.11D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">97 vectors produced by pass  6 Test12= 2.45D-13 1.00D-09 XBig12= 3.03D-12 1.81D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">37 vectors produced by pass  7 Test12= 2.45D-13 1.00D-09 XBig12= 1.38D-14 8.88D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">22 vectors produced by pass  8 Test12= 2.45D-13 1.00D-09 XBig12= 1.32D-14 1.10D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">22 vectors produced by pass  9 Test12= 2.45D-13 1.00D-09 XBig12= 5.02D-13 4.54D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">15 vectors produced by pass 10 Test12= 2.45D-13 1.00D-09 XBig12= 9.17D-14 1.69D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">14 vectors produced by pass 11 Test12= 2.45D-13 1.00D-09 XBig12= 8.50D-14 1.40D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">11 vectors produced by pass 12 Test12= 2.45D-13 1.00D-09 XBig12= 5.90D-14 1.00D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">11 vectors produced by pass 13 Test12= 2.45D-13 1.00D-09 XBig12= 2.41D-13 2.44D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">9 vectors produced by pass 14 Test12= 2.45D-13 1.00D-09 XBig12= 6.94D-14 1.12D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">9 vectors produced by pass 15 Test12= 2.45D-13 1.00D-09 XBig12= 1.35D-13 1.67D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">9 vectors produced by pass 16 Test12= 2.45D-13 1.00D-09 XBig12= 1.18D-13 1.29D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">9 vectors produced by pass 17 Test12= 2.45D-13 1.00D-09 XBig12= 6.43D-14 1.39D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">9 vectors produced by pass 18 Test12= 2.45D-13 1.00D-09 XBig12= 7.56D-14 1.34D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">7 vectors produced by pass 19 Test12= 2.45D-13 1.00D-09 XBig12= 4.73D-14 9.63D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">7 vectors produced by pass 20 Test12= 2.45D-13 1.00D-09 XBig12= 5.21D-14 1.11D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">7 vectors produced by pass 21 Test12= 2.45D-13 1.00D-09 XBig12= 1.68D-13 1.63D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">6 vectors produced by pass 22 Test12= 2.45D-13 1.00D-09 XBig12= 6.24D-14 9.54D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">6 vectors produced by pass 23 Test12= 2.45D-13 1.00D-09 XBig12= 8.70D-14 1.14D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">6 vectors produced by pass 24 Test12= 2.45D-13 1.00D-09 XBig12= 4.89D-14 9.95D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">6 vectors produced by pass 25 Test12= 2.45D-13 1.00D-09 XBig12= 1.33D-13 1.68D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">6 vectors produced by pass 26 Test12= 2.45D-13 1.00D-09 XBig12= 8.48D-14 1.50D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">6 vectors produced by pass 27 Test12= 2.45D-13 1.00D-09 XBig12= 1.44D-13 1.68D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">6 vectors produced by pass 28 Test12= 2.45D-13 1.00D-09 XBig12= 5.06D-14 9.05D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">6 vectors produced by pass 29 Test12= 2.45D-13 1.00D-09 XBig12= 8.02D-14 1.22D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">6 vectors produced by pass 30 Test12= 2.45D-13 1.00D-09 XBig12= 4.35D-14 8.86D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">6 vectors produced by pass 31 Test12= 2.45D-13 1.00D-09 XBig12= 7.22D-14 1.05D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">6 vectors produced by pass 32 Test12= 2.45D-13 1.00D-09 XBig12= 9.85D-14 1.55D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">6 vectors produced by pass 33 Test12= 2.45D-13 1.00D-09 XBig12= 8.92D-14 1.09D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">6 vectors produced by pass 34 Test12= 2.45D-13 1.00D-09 XBig12= 5.97D-14 1.22D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">6 vectors produced by pass 35 Test12= 2.45D-13 1.00D-09 XBig12= 1.35D-13 1.48D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">6 vectors produced by pass 36 Test12= 2.45D-13 1.00D-09 XBig12= 4.54D-14 8.64D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">6 vectors produced by pass 37 Test12= 2.45D-13 1.00D-09 XBig12= 1.35D-13 1.61D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">6 vectors produced by pass 38 Test12= 2.45D-13 1.00D-09 XBig12= 7.52D-14 1.00D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">6 vectors produced by pass 39 Test12= 2.45D-13 1.00D-09 XBig12= 1.83D-13 1.83D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">6 vectors produced by pass 40 Test12= 2.45D-13 1.00D-09 XBig12= 7.26D-14 1.02D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">6 vectors produced by pass 41 Test12= 2.45D-13 1.00D-09 XBig12= 7.23D-14 9.68D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">6 vectors produced by pass 42 Test12= 2.45D-13 1.00D-09 XBig12= 7.19D-14 1.22D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">6 vectors produced by pass 43 Test12= 2.45D-13 1.00D-09 XBig12= 5.79D-14 1.02D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass 44 Test12= 2.45D-13 1.00D-09 XBig12= 4.90D-14 7.41D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass 45 Test12= 2.45D-13 1.00D-09 XBig12= 1.24D-13 1.29D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass 46 Test12= 2.45D-13 1.00D-09 XBig12= 9.14D-14 1.13D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass 47 Test12= 2.45D-13 1.00D-09 XBig12= 8.20D-14 1.10D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass 48 Test12= 2.45D-13 1.00D-09 XBig12= 1.16D-13 1.28D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass 49 Test12= 2.45D-13 1.00D-09 XBig12= 8.35D-14 1.52D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass 50 Test12= 2.45D-13 1.00D-09 XBig12= 1.01D-13 1.21D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass 51 Test12= 2.45D-13 1.00D-09 XBig12= 5.56D-14 1.04D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass 52 Test12= 2.45D-13 1.00D-09 XBig12= 4.01D-14 1.03D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass 53 Test12= 2.45D-13 1.00D-09 XBig12= 7.47D-14 1.08D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass 54 Test12= 2.45D-13 1.00D-09 XBig12= 1.12D-13 1.53D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass 55 Test12= 2.45D-13 1.00D-09 XBig12= 6.73D-14 9.36D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass 56 Test12= 2.45D-13 1.00D-09 XBig12= 1.09D-13 1.07D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass 57 Test12= 2.45D-13 1.00D-09 XBig12= 5.15D-14 8.94D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass 58 Test12= 2.45D-13 1.00D-09 XBig12= 1.49D-13 1.49D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass 59 Test12= 2.45D-13 1.00D-09 XBig12= 6.09D-14 1.09D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass 60 Test12= 2.45D-13 1.00D-09 XBig12= 8.52D-14 1.14D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 61 Test12= 2.45D-13 1.00D-09 XBig12= 3.57D-14 8.51D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 62 Test12= 2.45D-13 1.00D-09 XBig12= 9.21D-14 1.17D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 63 Test12= 2.45D-13 1.00D-09 XBig12= 7.95D-14 8.72D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 64 Test12= 2.45D-13 1.00D-09 XBig12= 6.33D-14 1.10D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 65 Test12= 2.45D-13 1.00D-09 XBig12= 3.16D-14 7.03D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 66 Test12= 2.45D-13 1.00D-09 XBig12= 1.15D-13 1.23D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 67 Test12= 2.45D-13 1.00D-09 XBig12= 2.76D-14 6.47D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 68 Test12= 2.45D-13 1.00D-09 XBig12= 3.55D-14 9.69D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 69 Test12= 2.45D-13 1.00D-09 XBig12= 9.60D-14 1.30D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 70 Test12= 2.45D-13 1.00D-09 XBig12= 1.57D-13 1.69D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 71 Test12= 2.45D-13 1.00D-09 XBig12= 5.73D-14 8.36D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 72 Test12= 2.45D-13 1.00D-09 XBig12= 1.53D-13 1.42D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 73 Test12= 2.45D-13 1.00D-09 XBig12= 1.39D-13 1.36D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 74 Test12= 2.45D-13 1.00D-09 XBig12= 9.66D-14 1.22D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 75 Test12= 2.45D-13 1.00D-09 XBig12= 2.05D-13 1.58D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 76 Test12= 2.45D-13 1.00D-09 XBig12= 4.39D-14 6.68D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 77 Test12= 2.45D-13 1.00D-09 XBig12= 1.10D-13 1.38D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 78 Test12= 2.45D-13 1.00D-09 XBig12= 6.79D-14 1.09D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 79 Test12= 2.45D-13 1.00D-09 XBig12= 9.54D-14 1.23D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 80 Test12= 2.45D-13 1.00D-09 XBig12= 2.98D-14 6.36D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 81 Test12= 2.45D-13 1.00D-09 XBig12= 5.41D-14 8.13D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 82 Test12= 2.45D-13 1.00D-09 XBig12= 9.17D-14 1.39D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 83 Test12= 2.45D-13 1.00D-09 XBig12= 4.33D-14 7.88D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 84 Test12= 2.45D-13 1.00D-09 XBig12= 1.16D-13 1.33D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 85 Test12= 2.45D-13 1.00D-09 XBig12= 8.25D-14 1.18D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 86 Test12= 2.45D-13 1.00D-09 XBig12= 1.13D-13 1.39D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 87 Test12= 2.45D-13 1.00D-09 XBig12= 1.17D-13 1.96D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 88 Test12= 2.45D-13 1.00D-09 XBig12= 7.57D-14 9.44D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 89 Test12= 2.45D-13 1.00D-09 XBig12= 5.70D-14 8.61D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 90 Test12= 2.45D-13 1.00D-09 XBig12= 6.09D-14 8.51D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 91 Test12= 2.45D-13 1.00D-09 XBig12= 8.82D-14 1.27D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 92 Test12= 2.45D-13 1.00D-09 XBig12= 4.14D-14 7.79D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 93 Test12= 2.45D-13 1.00D-09 XBig12= 1.63D-13 1.88D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 94 Test12= 2.45D-13 1.00D-09 XBig12= 6.08D-14 8.35D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 95 Test12= 2.45D-13 1.00D-09 XBig12= 1.37D-13 1.22D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 96 Test12= 2.45D-13 1.00D-09 XBig12= 7.11D-14 1.06D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 97 Test12= 2.45D-13 1.00D-09 XBig12= 6.79D-14 8.87D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 98 Test12= 2.45D-13 1.00D-09 XBig12= 1.10D-13 1.07D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 99 Test12= 2.45D-13 1.00D-09 XBig12= 7.63D-14 8.77D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass100 Test12= 2.45D-13 1.00D-09 XBig12= 8.71D-14 9.00D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass101 Test12= 2.45D-13 1.00D-09 XBig12= 5.34D-14 9.66D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass102 Test12= 2.45D-13 1.00D-09 XBig12= 9.78D-14 1.19D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass103 Test12= 2.45D-13 1.00D-09 XBig12= 1.01D-13 1.11D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass104 Test12= 2.45D-13 1.00D-09 XBig12= 1.02D-13 1.28D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass105 Test12= 2.45D-13 1.00D-09 XBig12= 1.09D-13 1.21D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass106 Test12= 2.45D-13 1.00D-09 XBig12= 5.18D-14 7.64D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass107 Test12= 2.45D-13 1.00D-09 XBig12= 1.22D-13 1.37D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass108 Test12= 2.45D-13 1.00D-09 XBig12= 5.04D-14 9.04D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass109 Test12= 2.45D-13 1.00D-09 XBig12= 1.67D-13 1.49D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass110 Test12= 2.45D-13 1.00D-09 XBig12= 4.55D-14 7.25D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass111 Test12= 2.45D-13 1.00D-09 XBig12= 1.55D-13 1.18D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass112 Test12= 2.45D-13 1.00D-09 XBig12= 7.11D-14 1.23D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass113 Test12= 2.45D-13 1.00D-09 XBig12= 1.05D-13 1.05D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass114 Test12= 2.45D-13 1.00D-09 XBig12= 7.85D-14 9.10D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass115 Test12= 2.45D-13 1.00D-09 XBig12= 1.03D-13 1.28D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass116 Test12= 2.45D-13 1.00D-09 XBig12= 1.00D-13 1.07D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass117 Test12= 2.45D-13 1.00D-09 XBig12= 5.04D-14 9.48D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass118 Test12= 2.45D-13 1.00D-09 XBig12= 8.52D-14 1.09D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass119 Test12= 2.45D-13 1.00D-09 XBig12= 2.67D-14 5.50D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass120 Test12= 2.45D-13 1.00D-09 XBig12= 7.45D-14 8.88D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass121 Test12= 2.45D-13 1.00D-09 XBig12= 8.22D-14 9.39D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass122 Test12= 2.45D-13 1.00D-09 XBig12= 1.59D-13 1.54D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass123 Test12= 2.45D-13 1.00D-09 XBig12= 5.93D-14 9.91D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass124 Test12= 2.45D-13 1.00D-09 XBig12= 9.99D-14 1.14D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass125 Test12= 2.45D-13 1.00D-09 XBig12= 3.59D-14 6.12D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass126 Test12= 2.45D-13 1.00D-09 XBig12= 1.42D-13 1.31D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass127 Test12= 2.45D-13 1.00D-09 XBig12= 4.56D-14 6.85D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass128 Test12= 2.45D-13 1.00D-09 XBig12= 9.62D-14 1.02D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass129 Test12= 2.45D-13 1.00D-09 XBig12= 7.45D-14 7.65D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass130 Test12= 2.45D-13 1.00D-09 XBig12= 9.67D-14 9.83D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass131 Test12= 2.45D-13 1.00D-09 XBig12= 1.34D-13 1.26D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass132 Test12= 2.45D-13 1.00D-09 XBig12= 1.19D-13 1.05D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass133 Test12= 2.45D-13 1.00D-09 XBig12= 1.28D-13 1.19D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass134 Test12= 2.45D-13 1.00D-09 XBig12= 6.30D-14 8.17D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass135 Test12= 2.45D-13 1.00D-09 XBig12= 5.25D-14 8.69D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass136 Test12= 2.45D-13 1.00D-09 XBig12= 1.28D-13 1.20D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass137 Test12= 2.45D-13 1.00D-09 XBig12= 4.48D-14 6.98D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 6.11D-16</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1437 with   114 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">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 6 6 1 6 1 6 1 1 6 6 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000153753 0.000000127 0.000172381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000455831 0.000003134 -0.000184239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000109868 0.000158920 0.000151773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000162716 -0.000000744 -0.000001976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000020934 -0.000078306 -0.000077432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000067026 -0.000112607 -0.000008893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000105248 -0.000160806 0.000152942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000038757 0.000074999 -0.000006492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000018286 0.000077856 -0.000079580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000067764 0.000110340 -0.000007954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000041899 -0.000000488 0.000124426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000036680 -0.000077748 -0.000006311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000749637 0.000000280 0.000648754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000049137 -0.000066528 -0.000134493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000144460 -0.000000341 -0.000000413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000090355 0.000055173 0.000062835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000095714 0.000106100 -0.000041042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000050994 0.000061508 -0.000131199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000181741 -0.000138945 0.000082555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000092775 -0.000054980 0.000063634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000090934 -0.000096760 -0.000038719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000107530 0.000000670 -0.000132311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000183126 0.000138753 0.000082709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000908657 -0.000001754 -0.001777398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000583862 0.000001987 0.000665839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001656249 -0.002276674 0.000214780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001656529 0.002277127 0.000217000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001983670 0.006283848 -0.000029172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000469835 0.000267136 0.000023076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001981680 -0.006283079 -0.000029887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000469423 -0.000267343 0.000022638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.059114468 -0.000001388 0.005053864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000375073 -0.001236039 0.000040753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000374896 0.001236274 0.000040748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.058741131 0.000000276 -0.004992373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005719125 -0.000000036 0.000316963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006624470 0.000000062 -0.000457785</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.059114468</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008045862</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">-28923.7256518</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1653000.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Nov  5 14:13:20 2025</scalar>
               </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="31">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 27 28 30 32 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">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 C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.430057 0.578278 -0.153575 0.206930 0.022130 -0.044773 -0.153263 0.311855 0.022303 -0.045183 -0.090592 0.311950 0.125007 -0.186658 -0.165567 -0.162813 -0.162152 -0.186645 -0.193608 -0.162821 -0.162141 -0.163332 -0.193623 0.180235 -0.037977 -0.037977 -0.019016 -0.018971 -0.089992 -0.375040 0.477087</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="250">-482.83688 -482.75607 -482.75606 -482.74498 -482.74498 -482.74464 -482.74464 -482.73587 -482.73587 -482.73415 -482.73349 -62.48356 -62.40356 -62.40356 -62.39252 -62.39252 -62.39211 -62.39211 -62.38344 -62.38343 -62.38171 -62.38105 -56.29844 -56.29815 -56.29602 -56.21916 -56.21916 -56.21661 -56.21661 -56.21658 -56.21658 -56.20814 -56.20814 -56.20771 -56.20770 -56.20557 -56.20557 -56.20548 -56.20548 -56.20518 -56.20518 -56.20512 -56.20512 -56.19906 -56.19906 -56.19734 -56.19668 -56.19645 -56.19645 -56.19643 -56.19643 -56.19472 -56.19470 -56.19406 -56.19405 -10.16873 -10.14140 -10.13525 -10.13525 -10.13464 -10.13461 -10.13406 -10.13125 -8.67358 -8.59394 -8.59394 -8.58297 -8.58297 -8.58247 -8.58246 -8.57390 -8.57390 -8.57217 -8.57152 -6.71385 -6.70218 -6.70217 -6.70043 -6.70019 -6.69755 -6.69731 -6.69343 -6.69336 -6.69280 -6.69194 -6.67808 -6.49844 -6.49765 -6.49096 -6.42142 -6.42142 -6.41347 -6.41347 -6.41339 -6.41339 -6.41059 -6.41059 -6.40997 -6.40997 -6.40252 -6.40252 -6.40225 -6.40225 -6.40202 -6.40202 -6.40186 -6.40186 -6.40154 -6.40154 -6.39982 -6.39917 -6.39333 -6.39333 -6.39328 -6.39328 -6.39161 -6.39154 -6.39095 -6.39090 -2.61551 -2.61525 -2.60983 -2.60922 -2.60773 -2.53646 -2.53646 -2.53406 -2.53406 -2.53400 -2.53400 -2.52761 -2.52761 -2.52760 -2.52760 -2.52562 -2.52562 -2.52502 -2.52502 -2.52322 -2.52322 -2.52300 -2.52300 -2.52262 -2.52262 -2.52249 -2.52249 -2.51657 -2.51657 -2.51650 -2.51650 -2.51650 -2.51650 -2.51609 -2.51609 -2.51609 -2.51609 -2.51486 -2.51420 -2.51407 -2.51407 -2.51402 -2.51402 -2.51235 -2.51230 -2.51169 -2.51165 -2.50741 -2.50741 -2.50741 -2.50741 -2.50568 -2.50568 -2.50503 -2.50503 -0.82637 -0.77371 -0.74491 -0.73871 -0.71007 -0.69449 -0.69348 -0.68609 -0.68260 -0.67209 -0.67120 -0.67084 -0.66517 -0.66292 -0.65923 -0.65875 -0.59381 -0.56623 -0.55650 -0.55407 -0.55303 -0.51060 -0.47764 -0.44538 -0.42679 -0.41797 -0.41044 -0.40959 -0.40306 -0.39707 -0.38790 -0.38032 -0.37541 -0.35335 -0.33568 -0.31884 -0.30755 -0.30466 -0.29808 -0.29733 -0.29627 -0.29581 -0.29481 -0.29099 -0.28283 -0.27740 -0.26961 -0.26101 -0.25901 -0.25779 -0.25600 -0.25261 -0.24636 -0.24608 -0.22162 -0.20764 -0.20601 -0.20310 -0.20110 -0.19910 -0.19822 -0.19299 -0.19205 -0.18650 -0.18538 -0.18297 -0.18276 -0.18059 -0.17916 -0.16753 -0.16601 -0.16588 -0.16574 -0.16508 -0.16457 -0.16332</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="981">-0.03586 0.02133 0.03130 0.06141 0.07570 0.08403 0.09700 0.10040 0.10114 0.10133 0.10555 0.10624 0.11188 0.11909 0.12101 0.13012 0.13934 0.14024 0.15253 0.15967 0.16456 0.16575 0.17256 0.17715 0.17776 0.17891 0.18180 0.18533 0.19518 0.20391 0.20540 0.20638 0.21545 0.21563 0.22193 0.22767 0.22949 0.23476 0.23729 0.23833 0.23927 0.24143 0.24296 0.25059 0.25189 0.25368 0.25698 0.25710 0.25891 0.25900 0.26086 0.26588 0.26841 0.26976 0.26995 0.27539 0.27652 0.27945 0.28155 0.28795 0.28811 0.29196 0.29291 0.29431 0.29608 0.29673 0.30463 0.30975 0.31047 0.31464 0.31508 0.31833 0.32459 0.33311 0.33561 0.33739 0.33853 0.34210 0.34565 0.34687 0.35165 0.35195 0.35367 0.35550 0.35570 0.35672 0.35828 0.35832 0.36000 0.36220 0.36473 0.36536 0.36763 0.37204 0.37617 0.38162 0.38380 0.38889 0.38957 0.39301 0.39557 0.40328 0.40672 0.41009 0.41984 0.42590 0.42704 0.43182 0.43826 0.44077 0.44200 0.44364 0.44776 0.44856 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                     <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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">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 C C H C H C H H C C H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.420596 0.578717 -0.162011 0.209058 0.028461 -0.045342 -0.161961 0.311934 0.028487 -0.045390 -0.084889 0.311939 0.109206 -0.187261 -0.166248 -0.163970 -0.162846 -0.187259 -0.195077 -0.163971 -0.162845 -0.164323 -0.195078 0.126172 0.058592 -0.180927 -0.180934 -0.156188 0.138866 -0.156183 0.138873 -0.122229 0.137225 0.137224 -0.281379 0.183852 0.248300</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">0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">895.937 0.006 775.855 -44.925 -0.014 747.074</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-9.2952 0.0001 -3.6864</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.9995</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-330.1406 -354.8166 -349.5109</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0001 5.8752 -0.0003</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.6821 -9.9939 -4.6882 -0.0001 5.8752 -0.0003</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">5.2485 -0.0003 -46.1172 51.8083 0.0001 -4.5184 65.3660 0.0004 -0.4262 0.0009</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12550.8839 -7262.1745 -6733.7377 0.0015 -57.8595 0.0018 0.0001 89.1274 -0.0013 -3592.0546 -3646.4665 -2369.2966 -0.0031 2.2051 0.0001</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="981">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="250">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="250">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </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">-28923.7256518</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.587E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.824E-7</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.2432968,-7.4302347,-3.8130621,-0.0012071,-3.7757596,0.000774</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H6B12Br11)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">3.7123194 -0.0003063 -1.3022114</array>
               </module>
            </module>
            <molecule formalCharge="-1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="B"
                        id="a1"
                        x3="0.62866587"
                        y3="-0.00020508"
                        z3="-1.41612962">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000538 0.000000172 -0.000001466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000001534 0.000000102 0.000001748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000000598 0.000000322 0.000000099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000076 0.000000011 -0.000001033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000000591 -0.000000049 -0.000000868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000075 -0.000000158 -0.000000894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000573 -0.000000402 -0.000000029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000000070 -0.000000047 -0.000000670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000573 -0.000000007 -0.000000824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000073 0.000000087 -0.000000947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000391 0.000000046 -0.000000647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000007 0.000000072 -0.000000727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000001156 -0.000000027 -0.000002691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000545 -0.000000078 -0.000000297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000039 0.000000002 -0.000001768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000805 -0.000000081 -0.000001039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000259 -0.000000015 -0.000001161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000623 0.000000057 -0.000000257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000500 0.000000014 0.000000029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000831 0.000000047 -0.000000996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000268 0.000000002 -0.000001144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000979 0.000000000 -0.000001146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000570 0.000000052 0.000000063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002459 -0.000000014 0.000000979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000516 -0.000000169 -0.000002157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000275 -0.000000456 0.000002001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000226 0.000000428 0.000002171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000123 0.000001307 0.000001579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000123 0.000000123 0.000000258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000133 -0.000001294 0.000001582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000158 -0.000000046 0.000000241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000465 -0.000000033 0.000001540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000116 -0.000000194 0.000001402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000107 0.000000222 0.000001409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000001112 -0.000000002 0.000001218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000118 0.000000005 0.000001914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000486 0.000000000 0.000002531</array>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a2"
                        x3="1.54811054"
                        y3="-0.00005323"
                        z3="0.08455746"/>
                  <atom elementType="B"
                        id="a3"
                        x3="0.56100827"
                        y3="0.89334946"
                        z3="1.25613487"/>
                  <atom elementType="B"
                        id="a4"
                        x3="-1.8547265"
                        y3="0.00006602"
                        z3="-0.07104003"/>
                  <atom elementType="B"
                        id="a5"
                        x3="-0.87380191"
                        y3="-0.89170139"
                        z3="-1.2624071"/>
                  <atom elementType="B"
                        id="a6"
                        x3="-0.93982439"
                        y3="-1.44119538"
                        z3="0.44226909"/>
                  <atom elementType="B"
                        id="a7"
                        x3="0.56093686"
                        y3="-0.89307962"
                        z3="1.2563602"/>
                  <atom elementType="B"
                        id="a8"
                        x3="0.59757429"
                        y3="1.44765358"
                        z3="-0.42747439"/>
                  <atom elementType="B"
                        id="a9"
                        x3="-0.87372927"
                        y3="0.8914536"
                        z3="-1.26263152"/>
                  <atom elementType="B"
                        id="a10"
                        x3="-0.93970763"
                        y3="1.44138238"
                        z3="0.44190571"/>
                  <atom elementType="B"
                        id="a11"
                        x3="-0.96826655"
                        y3="0.00022605"
                        z3="1.48751846"/>
                  <atom elementType="B"
                        id="a12"
                        x3="0.59745692"
                        y3="-1.44781171"
                        z3="-0.4271098"/>
                  <atom elementType="Br"
                        id="a13"
                        x3="1.97637565"
                        y3="-0.00044419"
                        z3="-2.92694083"/>
                  <atom elementType="Br"
                        id="a14"
                        x3="1.41497014"
                        y3="1.92685499"
                        z3="2.6815151"/>
                  <atom elementType="Br"
                        id="a15"
                        x3="-3.80102653"
                        y3="0.00013363"
                        z3="-0.15984429"/>
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                        id="a16"
                        x3="-1.63971908"
                        y3="-1.89609536"
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                        x3="-1.82964309"
                        y3="-3.10224638"
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                        x3="1.37510069"
                        y3="-3.15527981"
                        z3="-1.02948859"/>
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                        id="a24"
                        x3="2.96519028"
                        y3="-0.0003081"
                        z3="-1.58304519"/>
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                        id="a25"
                        x3="3.14772984"
                        y3="-0.00012103"
                        z3="0.00264419"/>
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                        id="a26"
                        x3="3.89311848"
                        y3="1.20259375"
                        z3="0.11743124"/>
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                        id="a27"
                        x3="3.89303692"
                        y3="-1.20286362"
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                        id="a28"
                        x3="5.2659947"
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                        x3="3.37257593"
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                        y3="-0.00018694"
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                        id="a34"
                        x3="5.80113101"
                        y3="-2.14263182"
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                        id="a35"
                        x3="7.39134533"
                        y3="-0.00022177"
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                        x3="8.58879135"
                        y3="-0.00025136"
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                        id="a37"
                        x3="9.64510239"
                        y3="-0.00027703"
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               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
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                  <bond atomRefs2="a1 a9" order="S"/>
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                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
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                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
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                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1104.7616000000003</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C8H6B12Br11/c1-2-7-3-5-8(6-4-7)9-10(21)11(9,22)13(9,24)14(9,25)12(9,10,23)16(10,27)15(10,11,26)17(11,13,28)19(13,14,30)18(12,14,16,29)20(15,16,17,19)31/h1,3-6,21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,35,28,30,26,27,32,25,2,1,8,12,3,7,9,5,10,6,11,4,13,19,23,14,18,20,16,21,17,22,15/E:(3,4)(5,6)(11,12)(13,14)(15,16)(17,18)(22,23)(24,25)(26,27)(28,29)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.6,19.6,20.6,21.2/rA:37nB6B6B6B6B6B6B6B6B6B6B6B6Br2BrBrBrBrBrBrBrBrBrBrHC3C3C3C3HC3HC3HHC2C2H/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2;s25;s25;s26;s26;s27;s27;s28s30;s28;s30;s32;s35;s36;/rC:.6287,-.0002,-1.4161;1.5481,-.0001,.0846;.561,.8933,1.2561;-1.8547,.0001,-.071;-.8738,-.8917,-1.2624;-.9398,-1.4412,.4423;.5609,-.8931,1.2564;.5976,1.4477,-.4275;-.8737,.8915,-1.2626;-.9397,1.4414,.4419;-.9683,.0002,1.4875;.5975,-1.4478,-.4271;1.9764,-.0004,-2.9269;1.415,1.9269,2.6815;-3.801,.0001,-.1598;-1.6397,-1.8961,-2.7507;-1.8296,-3.1022,.9413;1.4148,-1.9263,2.682;1.3754,3.1549,-1.0303;-1.6396,1.8955,-2.7512;-1.8294,3.1026,.9405;-1.8966,.0005,3.2015;1.3751,-3.1553,-1.0295;2.9652,-.0003,-1.583;3.1477,-.0001,.0026;3.8931,1.2026,.1174;3.893,-1.2029,.1177;5.266,1.2067,.2516;3.3726,2.1443,.0925;5.2659,-1.2071,.2519;3.3724,-2.1445,.0929;5.9753,-.0002,.3118;5.8013,2.1423,.3271;5.8011,-2.1426,.3275;7.3913,-.0002,.4436;8.5888,-.0003,.5536;9.6451,-.0003,.6541;</scalar>
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            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-PAUL12</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">MR11XIBY</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Title</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AS64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H6B12Br11)]</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>
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                        id="a1"
                        x3="0.628666"
                        y3="-0.000205"
                        z3="-1.41613">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a2"
                        x3="1.548111"
                        y3="-0.000053"
                        z3="0.084557">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a3"
                        x3="0.561008"
                        y3="0.893349"
                        z3="1.256135">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a4"
                        x3="-1.854726"
                        y3="0.000066"
                        z3="-0.07104">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a5"
                        x3="-0.873802"
                        y3="-0.891701"
                        z3="-1.262407">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a6"
                        x3="-0.939824"
                        y3="-1.441195"
                        z3="0.442269">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a7"
                        x3="0.560937"
                        y3="-0.89308"
                        z3="1.25636">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a8"
                        x3="0.597574"
                        y3="1.447654"
                        z3="-0.427474">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a9"
                        x3="-0.873729"
                        y3="0.891454"
                        z3="-1.262632">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a10"
                        x3="-0.939708"
                        y3="1.441382"
                        z3="0.441906">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="B"
                        id="a11"
                        x3="-0.968267"
                        y3="0.000226"
                        z3="1.487518">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a12"
                        x3="0.597457"
                        y3="-1.447812"
                        z3="-0.42711">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a13"
                        x3="1.976376"
                        y3="-0.000444"
                        z3="-2.926941">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a14"
                        x3="1.41497"
                        y3="1.926855"
                        z3="2.681515">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a15"
                        x3="-3.801027"
                        y3="0.000134"
                        z3="-0.159844">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a16"
                        x3="-1.639719"
                        y3="-1.896095"
                        z3="-2.75071">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a17"
                        x3="-1.829643"
                        y3="-3.102246"
                        z3="0.94132">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a18"
                        x3="1.414824"
                        y3="-1.926294"
                        z3="2.681995">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a19"
                        x3="1.375367"
                        y3="3.154901"
                        z3="-1.030285">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a20"
                        x3="-1.639564"
                        y3="1.895535"
                        z3="-2.751188">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a21"
                        x3="-1.829391"
                        y3="3.102632"
                        z3="0.940537">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a22"
                        x3="-1.89657"
                        y3="0.000479"
                        z3="3.201474">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a23"
                        x3="1.375101"
                        y3="-3.15528"
                        z3="-1.029489">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a24"
                        x3="2.96519"
                        y3="-0.000308"
                        z3="-1.583045">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a25"
                        x3="3.14773"
                        y3="-0.000121"
                        z3="0.002644">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a26"
                        x3="3.893118"
                        y3="1.202594"
                        z3="0.117431">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a27"
                        x3="3.893037"
                        y3="-1.202864"
                        z3="0.117666">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a28"
                        x3="5.265995"
                        y3="1.206713"
                        z3="0.251622">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a29"
                        x3="3.372576"
                        y3="2.144278"
                        z3="0.092454">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a30"
                        x3="5.265914"
                        y3="-1.20705"
                        z3="0.251857">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a31"
                        x3="3.37243"
                        y3="-2.144517"
                        z3="0.092871">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a32"
                        x3="5.975269"
                        y3="-0.000187"
                        z3="0.311769">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a33"
                        x3="5.801276"
                        y3="2.142273"
                        z3="0.327092">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a34"
                        x3="5.801131"
                        y3="-2.142632"
                        z3="0.327508">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a35"
                        x3="7.391345"
                        y3="-0.000222"
                        z3="0.443606">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a36"
                        x3="8.588791"
                        y3="-0.000251"
                        z3="0.553555">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="9.645102"
                        y3="-0.000277"
                        z3="0.65411">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
               </bondArray>
               <formula concise="C8H6B12Br11"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1104.7616000000003</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C8H6B12Br11/c1-2-7-3-5-8(6-4-7)9-10(21)11(9,22)13(9,24)14(9,25)12(9,10,23)16(10,27)15(10,11,26)17(11,13,28)19(13,14,30)18(12,14,16,29)20(15,16,17,19)31/h1,3-6,21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,35,28,30,26,27,32,25,2,1,8,12,3,7,9,5,10,6,11,4,13,19,23,14,18,20,16,21,17,22,15/E:(3,4)(5,6)(11,12)(13,14)(15,16)(17,18)(22,23)(24,25)(26,27)(28,29)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.6,19.6,20.6,21.2/rA:37nB6B6B6B6B6B6B6B6B6B6B6B6Br2BrBrBrBrBrBrBrBrBrBrHC3C3C3C3HC3HC3HHC2C2H/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2;s25;s25;s26;s26;s27;s27;s28s30;s28;s30;s32;s35;s36;/rC:.6287,-.0002,-1.4161;1.5481,-.0001,.0846;.561,.8933,1.2561;-1.8547,.0001,-.071;-.8738,-.8917,-1.2624;-.9398,-1.4412,.4423;.5609,-.8931,1.2564;.5976,1.4477,-.4275;-.8737,.8915,-1.2626;-.9397,1.4414,.4419;-.9683,.0002,1.4875;.5975,-1.4478,-.4271;1.9764,-.0004,-2.9269;1.415,1.9269,2.6815;-3.801,.0001,-.1598;-1.6397,-1.8961,-2.7507;-1.8296,-3.1022,.9413;1.4148,-1.9263,2.682;1.3754,3.1549,-1.0303;-1.6396,1.8955,-2.7512;-1.8294,3.1026,.9405;-1.8966,.0005,3.2015;1.3751,-3.1553,-1.0295;2.9652,-.0003,-1.583;3.1477,-.0001,.0026;3.8931,1.2026,.1174;3.893,-1.2029,.1177;5.266,1.2067,.2516;3.3726,2.1443,.0925;5.2659,-1.207,.2519;3.3724,-2.1445,.0929;5.9753,-.0002,.3118;5.8013,2.1423,.3271;5.8011,-2.1426,.3275;7.3913,-.0002,.4436;8.5888,-.0003,.5536;9.6451,-.0003,.6541;</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="56">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 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 25 25 26 26 27 27 28 28 30 30 32 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">2 5 8 9 12 13 3 7 8 12 25 7 8 10 11 14 5 6 9 10 11 15 6 9 12 16 7 11 12 17 11 12 18 9 10 19 10 20 11 21 22 23 24 26 27 28 29 30 31 32 33 32 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.76 1.7538 1.7535 1.7538 1.7535 2.0246 1.7735 1.7735 1.806 1.806 1.6017 1.7864 1.7729 1.7932 1.786 1.9568 1.7824 1.7826 1.7824 1.7826 1.793 1.9483 1.7923 1.7832 1.7809 1.952 1.7932 1.7807 1.7661 1.9493 1.786 1.7729 1.9568 1.7809 1.7661 1.9705 1.7923 1.952 1.7807 1.9493 1.9492 1.9705 1.6685 1.4196 1.4196 1.3794 1.0763 1.3794 1.0763 1.4012 1.0805 1.4012 1.0805 1.4222 1.2025 1.0611</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="139">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="139">2 2 2 5 5 8 8 9 9 12 1 1 1 3 3 7 7 8 8 12 2 2 2 7 7 7 8 8 10 11 5 5 5 6 6 6 9 9 10 11 1 1 1 4 4 6 6 9 9 12 4 4 4 5 5 5 7 11 11 12 2 2 2 3 3 3 6 11 11 12 1 1 1 2 2 2 3 3 9 10 1 1 1 4 4 5 5 5 8 10 3 3 3 4 4 8 8 9 9 11 3 3 3 4 4 6 6 7 7 10 1 1 1 2 2 2 5 5 6 7 1 2 2 26 25 25 28 25 25 30 26 26 32 27 27 32 28 28 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="139">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 13 25 25 25 26 26 26 27 27 27 28 28 28 30 30 30 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="139">5 9 13 8 13 12 13 12 13 13 3 7 25 12 25 8 25 12 25 25 10 11 14 8 10 14 11 14 14 14 10 11 15 9 10 15 11 15 15 15 4 6 16 12 16 9 16 12 16 16 7 12 17 7 11 17 17 12 17 17 6 11 18 6 12 18 18 12 18 18 3 10 19 9 10 19 9 19 19 19 4 10 20 8 20 8 10 20 20 20 4 9 21 8 21 11 21 11 21 21 4 6 22 7 22 10 22 10 22 22 6 7 23 5 6 23 7 23 23 23 24 26 27 27 28 29 29 30 31 31 32 33 33 32 34 34 30 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="139">111.8923 111.8923 106.7706 110.8005 129.4668 111.3054 115.6357 110.8005 129.4666 115.6361 105.8168 105.8168 118.5636 107.3386 126.1341 107.3386 126.1344 106.5729 120.7421 120.7425 108.6517 108.0747 120.2898 108.2266 107.797 121.8761 107.2797 121.1719 122.3147 122.9163 108.3231 107.9971 121.2873 108.3231 107.9029 121.7256 107.9971 121.2873 121.7256 122.2423 106.0062 105.7103 122.0636 107.3008 123.444 107.8612 123.5707 108.1973 120.961 121.4049 108.2482 107.9399 121.8958 107.8943 108.1017 121.4372 121.7539 107.811 122.1527 121.3432 108.6517 108.0747 120.2895 107.797 108.2267 121.8762 122.315 107.2796 122.9166 121.1717 106.1191 106.861 122.4049 108.5077 108.4046 124.9944 109.3083 124.7173 116.9505 119.8173 106.0062 105.7103 122.0635 107.3008 123.4441 108.1973 107.8612 120.961 121.4049 123.5707 108.2482 107.8943 121.7539 107.9399 121.8958 107.811 121.3432 108.1017 121.4372 122.1528 108.1048 108.3641 121.4421 108.1048 121.9295 108.0697 121.5905 108.3641 121.4421 121.5905 106.8609 106.1191 122.4051 108.5076 108.4045 124.9947 109.3083 116.9503 119.817 124.7173 78.0793 121.3461 121.3465 115.8217 122.2062 119.0416 118.7509 122.2062 119.0415 118.751 120.3579 120.1607 119.4742 120.3579 120.1607 119.4743 118.9335 120.532 120.532</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="139">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A140 A141 A142 A143</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">32 35 32 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">35 36 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">36 37 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.001</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9969</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0907</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.6849</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="309">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 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="309">5 5 5 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 5 5 5 12 12 12 13 13 13 2 2 2 12 12 12 13 13 13 8 8 8 9 9 9 13 13 13 2 5 8 9 12 1 1 1 12 12 12 25 25 25 1 1 1 8 8 8 25 25 25 7 7 7 12 12 12 25 25 25 3 3 3 8 8 8 25 25 25 1 1 3 3 7 7 8 8 12 12 8 8 8 10 10 10 14 14 14 7 7 7 11 11 11 14 14 14 2 2 2 7 7 7 14 14 14 2 2 2 8 8 8 14 14 14 10 10 10 11 11 11 15 15 15 9 9 9 10 10 10 15 15 15 6 6 6 11 11 11 15 15 15 5 5 5 6 6 6 15 15 15 5 5 5 9 9 9 15 15 15 1 1 1 9 9 9 16 16 16 6 6 6 12 12 12 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 5 5 5 17 17 17 5 5 5 12 12 12 17 17 17 4 4 4 11 11 11 17 17 17 2 2 2 12 12 12 18 18 18 3 3 3 11 11 11 18 18 18 2 2 2 3 3 3 19 19 19 1 1 1 2 2 2 19 19 19 1 1 1 5 5 5 20 20 20 8 8 8 9 9 9 21 21 21 2 2 27 27 2 2 26 26 25 25 29 29 25 25 31 31 26 26 33 33 27 27 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="309">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 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 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 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 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="309">2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 3 3 3 3 3 3 3 3 3 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 25 25 25 25 25 25 25 25 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 11 11 11 11 11 11 11 11 11 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 32 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="309">3 7 25 3 7 25 3 7 25 4 6 16 4 6 16 4 6 16 3 10 19 3 10 19 3 10 19 4 10 20 4 10 20 4 10 20 6 7 23 6 7 23 6 7 23 24 24 24 24 24 10 11 14 10 11 14 10 11 14 6 11 18 6 11 18 6 11 18 9 10 19 9 10 19 9 10 19 5 6 23 5 6 23 5 6 23 26 27 26 27 26 27 26 27 26 27 6 12 18 6 12 18 6 12 18 1 9 19 1 9 19 1 9 19 4 9 21 4 9 21 4 9 21 4 6 22 4 6 22 4 6 22 1 12 16 1 12 16 1 12 16 7 12 17 7 12 17 7 12 17 1 8 20 1 8 20 1 8 20 3 8 21 3 8 21 3 8 21 3 7 22 3 7 22 3 7 22 7 11 17 7 11 17 7 11 17 8 10 20 8 10 20 8 10 20 2 7 23 2 7 23 2 7 23 2 3 18 2 3 18 2 3 18 3 10 22 3 10 22 3 10 22 1 2 23 1 2 23 1 2 23 4 10 22 4 10 22 4 10 22 1 5 23 1 5 23 1 5 23 4 5 20 4 5 20 4 5 20 4 11 21 4 11 21 4 11 21 3 11 21 3 11 21 3 11 21 6 7 22 6 7 22 6 7 22 28 29 28 29 30 31 30 31 32 33 32 33 32 34 32 34 30 35 30 35 28 35 28 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="309">-64.7875 -1.6557 146.7787 1.6558 64.7875 -146.778 148.4339 -148.4343 0.0001 64.4065 1.9554 -146.6959 -2.5763 -65.0275 146.3213 -158.3985 139.1503 -9.501 66.4774 2.6838 -141.1955 0.5545 -63.2391 152.8815 -134.0532 162.1532 18.2739 -64.4066 -1.9554 146.6959 2.5763 65.0274 -146.3213 158.3989 -139.15 9.5013 63.2391 -0.5545 -152.8819 -2.6838 -66.4774 141.1952 -162.1534 134.053 -18.2744 -0.0002 -138.8137 66.3166 138.8129 -66.3171 -0.6665 62.5621 -148.9395 -62.3656 0.8629 149.3613 144.6339 -152.1376 -3.6392 0.6665 -62.562 148.9394 62.3656 -0.8628 -149.3614 -144.6344 152.1371 3.6385 -63.6423 0.7307 151.4967 -1.285 63.088 -146.146 141.6102 -154.0168 -3.2508 63.6422 -0.7307 -151.4967 1.285 -63.0879 146.1461 -141.61 154.0171 3.2511 97.2451 -97.2423 -44.1736 121.339 -121.3355 44.1771 28.3852 -166.1022 166.1053 -28.3821 -62.7634 -0.0001 147.8334 0.0 62.7633 -149.4032 149.4029 -147.8338 -0.0003 -0.3293 62.3704 -151.8378 -63.651 -0.9513 144.8405 147.7746 -149.5256 -3.7338 62.7617 -0.4987 -148.1055 -0.4984 -63.7588 148.6344 -149.7381 147.0015 -0.6053 -64.0417 -0.6824 147.5194 0.5718 63.9311 -147.8671 148.47 -148.1707 0.0312 1.4593 63.809 -146.8967 -61.758 0.5917 149.886 149.6116 -148.0387 1.2555 63.0616 -0.1359 -147.8583 -0.8065 -64.004 148.2736 -148.9536 147.849 0.1265 -1.4593 -63.809 146.8967 61.758 -0.5917 -149.886 -149.6115 148.0388 -1.2555 -63.0616 0.1358 147.8583 0.8065 64.004 -148.2736 148.9535 -147.849 -0.1266 63.4792 -0.0139 -148.2674 0.014 -63.4792 148.2674 -148.2534 148.2534 0.0 -1.4591 61.9365 -149.1893 -63.8008 -0.4051 148.4691 146.5931 -150.0113 -1.1371 62.6343 0.0 -150.5545 0.0 -62.6343 146.8112 -146.8113 150.5544 0.0 -64.1216 -0.9611 147.8126 -0.8086 62.3519 -148.8744 145.8263 -151.0132 -2.2394 -62.7617 0.4985 149.7384 0.4987 63.7588 -147.0012 148.1056 -148.6343 0.6056 -63.2548 0.6566 148.5998 0.2244 64.1358 -147.921 148.1403 -147.9483 -0.0051 1.6831 64.1471 -143.3127 -62.1524 0.3116 152.8517 149.6195 -147.9165 4.6237 64.0417 0.6824 -147.5194 -0.5719 -63.9312 147.867 -148.4702 148.1705 -0.0313 0.3294 -62.3703 151.8382 63.6511 0.9513 -144.8401 -147.7743 149.5259 3.7345 64.1216 0.8086 -145.8263 0.9611 -62.3519 151.0132 -147.8129 148.874 2.2392 -1.6831 62.1524 -149.6195 -64.1471 -0.3116 147.9165 143.3129 -152.8516 -4.6236 1.4592 -61.9365 149.1893 63.8008 0.4052 -148.4691 -146.5931 150.0113 1.1371 -64.1358 -0.2243 147.921 -0.6566 63.2548 -148.5999 147.9483 -148.1402 0.0051 170.0303 -10.3963 3.7605 -176.666 -170.0303 10.3965 -3.7605 176.6662 -1.5579 179.4222 178.8674 -0.1524 1.5581 -179.4221 -178.8675 0.1523 -0.8636 179.6954 178.1629 -1.2781 0.8635 -179.6955 -178.163 1.278</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="309">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">saddle point</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="105">-0.01902 0.00162 0.01154 0.01173 0.01210 0.01238 0.01242 0.01261 0.01387 0.01401 0.01473 0.01504 0.01564 0.01592 0.01620 0.01624 0.01640 0.01658 0.01668 0.01728 0.01769 0.01775 0.01810 0.01818 0.01859 0.01907 0.01908 0.01946 0.01998 0.02024 0.02077 0.02099 0.02206 0.02249 0.02268 0.02331 0.02503 0.02641 0.02667 0.02734 0.02746 0.02865 0.03249 0.03378 0.03485 0.03719 0.03722 0.03761 0.03821 0.03894 0.03902 0.04047 0.04196 0.04339 0.04433 0.05850 0.06039 0.06272 0.06531 0.06560 0.06899 0.06979 0.07145 0.07906 0.08277 0.08299 0.08760 0.09056 0.09260 0.11328 0.11433 0.11880 0.12400 0.13326 0.15363 0.16183 0.16386 0.16658 0.17258 0.17319 0.17581 0.17606 0.17731 0.17790 0.17803 0.17839 0.18302 0.18998 0.19617 0.26993 0.27091 0.30314 0.35451 0.35959 0.36141 0.36663 0.37629 0.38303 0.40882 0.41164 0.41327 0.43958 0.46466 0.51362 1.07759</array>
                     <module cmlx:templateRef="negativeeigenvaluelist">
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">R43      A121      D291      D287      D290</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">1                   -0.84467   0.17751  -0.16582   0.16582  -0.14623</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">D286       D96       D93       D92       D89</scalar>
                     </module>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 76.49 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">0.00001719 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000000 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="508">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 R54 R55 R56 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 A141 A142 A143 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 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309</array>
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                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.76 1.7538 1.7535 1.7538 1.7535 2.0246 1.7735 1.7735 1.806 1.806 1.6017 1.7864 1.7729 1.7932 1.786 1.9568 1.7824 1.7826 1.7824 1.7826 1.793 1.9483 1.7923 1.7832 1.7809 1.952 1.7932 1.7807 1.7661 1.9493 1.786 1.7729 1.9568 1.7809 1.7661 1.9705 1.7923 1.952 1.7807 1.9493 1.9492 1.9705 1.6685 1.4196 1.4196 1.3794 1.0763 1.3794 1.0763 1.4012 1.0805 1.4012 1.0805 1.4222 1.2025 1.0611</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="139">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="139">2 2 2 5 5 8 8 9 9 12 1 1 1 3 3 7 7 8 8 12 2 2 2 7 7 7 8 8 10 11 5 5 5 6 6 6 9 9 10 11 1 1 1 4 4 6 6 9 9 12 4 4 4 5 5 5 7 11 11 12 2 2 2 3 3 3 6 11 11 12 1 1 1 2 2 2 3 3 9 10 1 1 1 4 4 5 5 5 8 10 3 3 3 4 4 8 8 9 9 11 3 3 3 4 4 6 6 7 7 10 1 1 1 2 2 2 5 5 6 7 1 2 2 26 25 25 28 25 25 30 26 26 32 27 27 32 28 28 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="139">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 13 25 25 25 26 26 26 27 27 27 28 28 28 30 30 30 32 32 32</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="139">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A140 A141 A142</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">32 35 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">35 36 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">36 37 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.001</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
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                        <scalar dataType="xsd:double" dictRef="g:lll">180.0907</scalar>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="308">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 D300 D301 D302 D303 D304 D305 D306 D307 D308</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="308">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="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">1415</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">1232</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1232</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">2376</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1415</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">250</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">250</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">13440.1703688621</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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="703">0.000000 1.759955 0.000000 2.818513 1.773452 0.000000 2.824270 3.406393 2.897434 0.000000 1.753798 2.911187 3.404136 1.782363 0.000000 2.826705 2.897355 2.892227 1.782629 1.792268 0.000000 2.818513 1.773451 1.786429 2.897435 2.898735 1.793170 0.000000 1.753482 1.805976 1.772888 2.869901 2.886978 3.386074 2.883691 0.000000 1.753798 2.911187 2.898734 1.782363 1.783155 2.890036 3.404136 1.780893 0.000000 2.826706 2.897356 1.793170 1.782629 2.890036 2.882578 2.892228 1.766096 1.792267 0.000000 3.313814 2.881051 1.786026 1.793019 2.892499 1.780744 1.786027 2.866025 2.892499 1.780745 0.000000 1.753482 1.805976 2.883692 2.869902 1.780894 1.766097 1.772888 2.895465 2.886979 3.386075 2.866026 0.000000 2.024567 3.041798 4.505580 4.778443 3.418848 4.683115 4.505582 3.200846 3.418846 4.683111 5.306446 3.200851 0.000000 4.595925 3.236494 1.956807 4.688282 5.360714 4.680069 3.272991 3.250167 4.676162 3.285733 3.288973 4.660499 5.956881 0.000000 4.604392 5.354718 4.672278 1.948325 3.252639 3.259823 4.672279 4.638386 3.252639 3.259823 3.276940 4.638387 6.405872 6.244373 0.000000 3.243620 4.668616 5.355278 3.289724 1.952045 3.300288 4.680335 4.645811 3.251391 4.671356 4.691424 3.256537 4.086648 7.311302 3.870338 0.000000 4.606898 4.665497 4.666809 3.263410 3.264438 1.949338 3.270251 5.335407 4.660559 4.656819 3.265829 3.240458 6.250632 6.232789 3.837144 3.888695 0.000000 4.595921 3.236488 3.272991 4.688286 4.676163 3.285736 1.956806 4.660496 5.360714 4.680071 3.288978 3.250164 5.956879 3.853149 6.244379 6.232610 3.865150 0.000000 3.265139 3.350590 3.317456 4.615911 4.635475 5.352815 4.719978 1.970542 3.199314 3.234666 4.667325 4.706796 3.730244 3.909876 6.124155 6.128880 7.301453 6.292943 0.000000 3.243621 4.668615 4.680334 3.289725 3.251391 4.671356 5.355279 3.256536 1.952045 3.300288 4.691424 4.645811 4.086642 6.232609 3.870339 3.791630 6.216796 7.311302 3.692873 0.000000 4.606899 4.665498 3.270251 3.263410 4.660559 4.656819 4.666811 3.240458 3.264437 1.949338 3.265830 5.335409 6.250626 3.865144 3.837145 6.216796 6.204878 6.232793 3.762624 3.888695 0.000000 5.262991 4.645534 3.259026 3.272781 4.665648 3.256839 3.259026 4.635119 4.665648 3.256839 1.949202 4.635120 7.249633 3.866210 3.863342 6.252316 3.839229 3.866218 6.209970 6.252317 3.839231 0.000000 3.265142 3.350595 4.719981 4.615909 3.199313 3.234661 3.317456 4.706800 4.635477 5.352816 4.667324 1.970542 3.730261 6.292951 6.124150 3.692870 3.762616 3.909872 6.310181 6.128880 7.301454 6.209967 0.000000 2.342479 2.188382 3.826181 5.051510 3.954144 4.628952 3.826186 3.006251 3.954138 4.628944 4.990034 3.006263 1.668475 4.929870 6.914274 5.114943 6.243786 4.929871 3.576091 5.114933 6.243774 6.821168 3.576123 0.000000 2.891125 1.601715 3.010093 5.002999 4.309059 4.356382 3.010096 2.963840 4.309056 4.356378 4.375646 2.963847 3.155081 3.727203 6.950656 5.839122 5.939574 3.727201 3.763294 5.839116 5.939566 5.973062 3.763315 1.596162 0.000000 3.801997 2.635622 3.534860 5.875314 5.386423 5.518376 4.097858 3.349267 4.972345 4.849589 5.191906 4.264101 3.793337 3.638722 7.792475 6.959914 7.208359 4.744352 3.386419 6.270543 6.085619 6.669099 5.162064 2.280273 1.419614 0.000000 3.801978 2.635627 4.097882 5.875324 4.972341 4.849610 3.534895 4.264094 5.386413 5.518386 5.191935 3.349273 3.793288 4.744394 7.792485 6.270529 6.085649 3.638774 5.162032 6.959890 7.208369 6.669142 3.386428 2.280232 1.419613 2.405457 0.000000 5.073743 3.912398 4.821218 7.229438 6.662787 6.749811 5.249400 4.723703 6.331553 6.213052 6.469085 5.413171 4.730971 4.610138 9.156201 8.144341 8.330119 5.527564 4.536046 7.561619 7.376558 7.839576 5.983918 3.180661 2.450609 1.379425 2.776511 0.000000 3.795217 2.815474 3.289968 5.652350 5.393009 5.619144 4.299480 2.907962 4.630004 4.383146 5.038460 4.568844 3.958024 3.253111 7.491434 7.037847 7.437047 5.206541 2.504146 5.767991 5.357065 6.482729 5.773558 2.751819 2.158024 1.076270 3.387458 2.118820 0.000000 5.073728 3.912402 5.249418 7.229447 6.331552 6.213072 4.821246 5.413163 6.662778 6.749818 6.469109 4.723711 4.730931 5.527600 9.156211 7.561610 7.376588 4.610182 5.983884 8.144318 8.330125 7.839613 4.536063 3.180632 2.450609 2.776512 1.379426 2.413763 3.852471 0.000000 3.795181 2.815481 4.299524 5.652368 4.629990 4.383181 3.290030 4.568837 5.392993 5.619166 5.038513 2.907964 3.957939 5.206611 7.491453 5.767955 5.357114 3.253215 5.773524 7.037810 7.437073 6.482807 2.504128 2.751758 2.158023 3.387458 1.076270 3.852471 4.288795 2.118821 0.000000 5.618879 4.432985 5.568165 7.839348 7.083968 7.064846 5.568169 5.618036 7.083964 7.064840 7.042377 5.618045 5.145910 5.488672 9.787665 8.423852 8.422337 5.488672 5.737142 8.423844 8.422325 8.385478 5.737171 3.556810 2.844387 2.412426 2.412426 1.401176 3.379473 1.401176 3.379473 0.000000 5.863866 4.768417 5.466565 7.960021 7.502544 7.635243 6.126831 5.303808 6.974773 6.778295 7.194557 6.366888 5.459838 4.982910 9.850385 9.008312 9.279719 6.429601 4.738835 8.056226 7.715289 8.491535 7.035297 4.035178 3.425846 2.137292 3.856835 1.080506 2.440009 3.392674 4.932618 2.149568 0.000000 5.863843 4.768422 6.126860 7.960034 6.974768 6.778323 5.466606 6.366879 7.502531 7.635257 7.194596 5.303814 5.459776 6.429656 9.850400 8.056206 7.715331 4.982981 7.035258 9.008279 9.279734 8.491596 4.738844 4.035136 3.425847 3.856835 2.137293 3.392674 4.932618 1.080506 2.440010 2.149568 4.284905 0.000000 7.013733 5.854256 6.936294 9.260384 8.486335 8.454868 6.936299 7.000746 8.486330 8.454861 8.424539 7.000756 6.378282 6.666252 11.208628 9.765148 9.741504 6.666254 6.951198 9.765138 9.741490 9.688715 6.951230 4.868076 4.266465 3.713589 3.713589 2.451666 4.568664 2.451665 4.568665 1.422200 2.670614 2.670614 0.000000 8.200199 7.056284 8.107863 10.462179 9.676418 9.637594 8.107868 8.180367 9.676413 9.637586 9.602585 8.180377 7.472476 7.726944 12.410339 10.914890 10.877339 7.726947 8.031005 10.914879 10.877323 10.814540 8.031038 6.015808 5.468880 4.866866 4.866866 3.548085 5.658668 3.548084 5.658669 2.624683 3.523058 3.523059 1.202483 0.000000 9.251055 8.116999 9.147774 11.522669 10.729167 10.684652 9.147779 9.226272 10.729161 10.684644 10.646040 9.226282 8.463645 8.692484 13.470743 11.938765 11.890100 8.692488 9.010043 11.938754 11.890083 11.819444 9.010076 7.044579 6.529951 5.900868 5.900868 4.560198 6.652756 4.560198 6.652757 3.685766 4.412762 4.412762 2.263566 1.061086 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H6B12Br11(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="-0.362693"
                                 y3="0.000022"
                                 z3="-1.443222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a2"
                                 x3="-1.341696"
                                 y3="0.000007"
                                 z3="0.019308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a3"
                                 x3="-0.402439"
                                 y3="-0.893227"
                                 z3="1.229706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a4"
                                 x3="2.064645"
                                 y3="-0.000007"
                                 z3="0.000569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a5"
                                 x3="1.132356"
                                 y3="0.89159"
                                 z3="-1.229354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a6"
                                 x3="1.129811"
                                 y3="1.44128"
                                 z3="0.476536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a7"
                                 x3="-0.402433"
                                 y3="0.893202"
                                 z3="1.229729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a8"
                                 x3="-0.371307"
                                 y3="-1.447723"
                                 z3="-0.45395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a9"
                                 x3="1.132348"
                                 y3="-0.891565"
                                 z3="-1.229376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a10"
                                 x3="1.129799"
                                 y3="-1.441298"
                                 z3="0.476498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a11"
                                 x3="1.116275"
                                 y3="-0.000022"
                                 z3="1.522249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a12"
                                 x3="-0.371296"
                                 y3="1.447742"
                                 z3="-0.453913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a13"
                                 x3="-1.648608"
                                 y3="0.000042"
                                 z3="-3.006966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a14"
                                 x3="-1.312953"
                                 y3="-1.926602"
                                 z3="2.619739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a15"
                                 x3="4.012942"
                                 y3="-0.000015"
                                 z3="-0.009958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a16"
                                 x3="1.957426"
                                 y3="1.895843"
                                 z3="-2.685793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a17"
                                 x3="1.998806"
                                 y3="3.102419"
                                 z3="1.010747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a18"
                                 x3="-1.312947"
                                 y3="1.926548"
                                 z3="2.619783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a19"
                                 x3="-1.124196"
                                 y3="-3.155067"
                                 z3="-1.087331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a20"
                                 x3="1.957409"
                                 y3="-1.895787"
                                 z3="-2.685843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a21"
                                 x3="1.998781"
                                 y3="-3.102459"
                                 z3="1.010666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a22"
                                 x3="1.974959"
                                 y3="-0.000048"
                                 z3="3.272121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a23"
                                 x3="-1.124161"
                                 y3="3.155114"
                                 z3="-1.087248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.690624"
                                 y3="0.000022"
                                 z3="-1.703888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.936732"
                                 y3="0.000008"
                                 z3="-0.126814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.686093"
                                 y3="-1.20272"
                                 z3="-0.041933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.686097"
                                 y3="1.202737"
                                 z3="-0.041971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.063253"
                                 y3="-1.206874"
                                 z3="0.036985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.164938"
                                 y3="-2.144388"
                                 z3="-0.045866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.063257"
                                 y3="1.206889"
                                 z3="0.036946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.164944"
                                 y3="2.144406"
                                 z3="-0.045936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.774409"
                                 y3="0.000007"
                                 z3="0.068445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.601104"
                                 y3="-2.142444"
                                 z3="0.090993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.601111"
                                 y3="2.14246"
                                 z3="0.090922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-7.194639"
                                 y3="0.000006"
                                 z3="0.143275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-8.395536"
                                 y3="0.000005"
                                 z3="0.20502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-9.455034"
                                 y3="0.000004"
                                 z3="0.263049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a28 a33" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                        </bondArray>
                        <formula concise="C8H6B12Br11"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1104.7616000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C8H6B12Br11/c1-2-7-3-5-8(6-4-7)9-10(21)11(9,22)13(9,24)14(9,25)12(9,10,23)16(10,27)15(10,11,26)17(11,13,28)19(13,14,30)18(12,14,16,29)20(15,16,17,19)31/h1,3-6,21H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,35,28,30,26,27,32,25,2,1,8,12,3,7,9,5,10,6,11,4,13,19,23,14,18,20,16,21,17,22,15/E:(3,4)(5,6)(11,12)(13,14)(15,16)(17,18)(22,23)(24,25)(26,27)(28,29)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.6,19.6,20.6,21.2/rA:37nB6B6B6B6B6B6B6B6B6B6B6B6Br2BrBrBrBrBrBrBrBrBrBrHC3C3C3C3HC3HC3HHC2C2H/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2;s25;s25;s26;s26;s27;s27;s28s30;s28;s30;s32;s35;s36;/rC:-.3627,0,-1.4432;-1.3417,0,.0193;-.4024,-.8932,1.2297;2.0646,0,.0006;1.1324,.8916,-1.2294;1.1298,1.4413,.4765;-.4024,.8932,1.2297;-.3713,-1.4477,-.454;1.1323,-.8916,-1.2294;1.1298,-1.4413,.4765;1.1163,0,1.5222;-.3713,1.4477,-.4539;-1.6486,0,-3.007;-1.313,-1.9266,2.6197;4.0129,0,-.01;1.9574,1.8958,-2.6858;1.9988,3.1024,1.0107;-1.3129,1.9265,2.6198;-1.1242,-3.1551,-1.0873;1.9574,-1.8958,-2.6858;1.9988,-3.1025,1.0107;1.975,0,3.2721;-1.1242,3.1551,-1.0872;-2.6906,0,-1.7039;-2.9367,0,-.1268;-3.6861,-1.2027,-.0419;-3.6861,1.2027,-.042;-5.0633,-1.2069,.037;-3.1649,-2.1444,-.0459;-5.0633,1.2069,.0369;-3.1649,2.1444,-.0459;-5.7744,0,.0684;-5.6011,-2.1424,.091;-5.6011,2.1425,.0909;-7.1946,0,.1433;-8.3955,0,.205;-9.455,0,.263;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0579861 0.0460040 0.0451741</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">-28923.7256518</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=1111111111111111111111111111111111111</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   114 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">111 vectors produced by pass  0 Test12= 2.45D-13 1.00D-09 XBig12= 7.63D+02 1.19D+01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   111 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">111 vectors produced by pass  1 Test12= 2.45D-13 1.00D-09 XBig12= 1.11D+02 1.43D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">111 vectors produced by pass  2 Test12= 2.45D-13 1.00D-09 XBig12= 2.71D+00 2.15D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">111 vectors produced by pass  3 Test12= 2.45D-13 1.00D-09 XBig12= 6.98D-02 2.36D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">111 vectors produced by pass  4 Test12= 2.45D-13 1.00D-09 XBig12= 5.27D-04 2.21D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">111 vectors produced by pass  5 Test12= 2.45D-13 1.00D-09 XBig12= 1.37D-06 1.11D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">99 vectors produced by pass  6 Test12= 2.45D-13 1.00D-09 XBig12= 4.43D-09 4.89D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">36 vectors produced by pass  7 Test12= 2.45D-13 1.00D-09 XBig12= 1.14D-11 3.81D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 2.45D-13 1.00D-09 XBig12= 5.96D-14 1.44D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  9 Test12= 2.45D-13 1.00D-09 XBig12= 2.20D-13 4.01D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 10 Test12= 2.45D-13 1.00D-09 XBig12= 7.82D-13 9.01D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 11 Test12= 2.45D-13 1.00D-09 XBig12= 5.13D-13 3.63D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 12 Test12= 2.45D-13 1.00D-09 XBig12= 6.26D-13 4.00D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 13 Test12= 2.45D-13 1.00D-09 XBig12= 8.89D-13 7.43D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 14 Test12= 2.45D-13 1.00D-09 XBig12= 5.39D-13 3.96D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 15 Test12= 2.45D-13 1.00D-09 XBig12= 4.21D-13 3.63D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 16 Test12= 2.45D-13 1.00D-09 XBig12= 2.48D-13 3.23D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 17 Test12= 2.45D-13 1.00D-09 XBig12= 2.50D-13 2.53D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 18 Test12= 2.45D-13 1.00D-09 XBig12= 1.88D-13 2.44D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 19 Test12= 2.45D-13 1.00D-09 XBig12= 2.10D-13 2.67D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 20 Test12= 2.45D-13 1.00D-09 XBig12= 1.43D-13 2.12D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 21 Test12= 2.45D-13 1.00D-09 XBig12= 3.22D-13 2.43D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 22 Test12= 2.45D-13 1.00D-09 XBig12= 1.49D-13 1.64D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 23 Test12= 2.45D-13 1.00D-09 XBig12= 3.50D-13 3.31D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 24 Test12= 2.45D-13 1.00D-09 XBig12= 9.82D-14 1.89D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 25 Test12= 2.45D-13 1.00D-09 XBig12= 2.56D-13 3.23D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 26 Test12= 2.45D-13 1.00D-09 XBig12= 8.83D-14 1.50D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 27 Test12= 2.45D-13 1.00D-09 XBig12= 3.96D-13 3.00D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 28 Test12= 2.45D-13 1.00D-09 XBig12= 1.20D-13 1.69D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 29 Test12= 2.45D-13 1.00D-09 XBig12= 5.83D-13 4.40D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 30 Test12= 2.45D-13 1.00D-09 XBig12= 7.90D-14 1.95D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 31 Test12= 2.45D-13 1.00D-09 XBig12= 4.22D-13 3.86D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass 32 Test12= 2.45D-13 1.00D-09 XBig12= 4.23D-14 7.88D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 33 Test12= 2.45D-13 1.00D-09 XBig12= 6.22D-16 1.44D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   876 with   114 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      471.85 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">PT672572.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Nov  5 15:43:41 2025</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">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 C C H C H C H H C C H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.420596 0.578717 -0.162011 0.209057 0.028461 -0.045342 -0.161960 0.311933 0.028487 -0.045390 -0.084890 0.311940 0.109206 -0.187260 -0.166248 -0.163970 -0.162846 -0.187259 -0.195077 -0.163971 -0.162845 -0.164323 -0.195078 0.126172 0.058592 -0.180927 -0.180934 -0.156188 0.138866 -0.156183 0.138873 -0.122229 0.137225 0.137224 -0.281379 0.183852 0.248300</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="31">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 27 28 30 32 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">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 C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.420596 0.578717 -0.162011 0.209057 0.028461 -0.045342 -0.161960 0.311933 0.028487 -0.045390 -0.084890 0.311940 0.109206 -0.187260 -0.166248 -0.163970 -0.162846 -0.187259 -0.195077 -0.163971 -0.162845 -0.164323 -0.195078 0.184764 -0.042062 -0.042061 -0.018963 -0.018959 -0.122229 -0.281379 0.432152</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">595.279 0.000 418.617 -20.469 -0.000 401.663</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">925.848 0.000 775.267 -51.874 -0.001 749.372</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">-541.7883 -2.0187 -0.5814 -0.0075 -0.0057 0.0075 3.5751 27.5130 29.9326</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.029847</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.028675</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.106597e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.027747</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.063890</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">49</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.027667</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">50</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.106175e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.026021</scalar>
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                        </list>
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                     <list cmlx:templateRef="elect">
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                        <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">0.143840e+10</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">9.157880</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">21.086798</scalar>
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                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">7.897963</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">18.185733</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
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               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">9.9995</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-330.1406 -354.8166 -349.5109</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0001 5.8752 -0.0003</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.6821 -9.9939 -4.6882 -0.0001 5.8752 -0.0003</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">5.2485 -0.0003 -46.1172 51.8083 0.0001 -4.5184 65.3660 0.0004 -0.4262 0.0009</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12550.8830 -7262.1744 -6733.7376 0.0015 -57.8595 0.0018 0.0001 89.1274 -0.0012 -3592.0546 -3646.4665 -2369.2965 -0.0030 2.2051 0.0001</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">-28923.7256518</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.841E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.841E-7</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.1716827</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2055755</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ETot">-28923.5200763</scalar>
                  <scalar dataType="xsd:string" dictRef="x:HTot">-28923.5191321</scalar>
                  <scalar dataType="xsd:string" dictRef="x:GTot">-28923.6240675</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.2433003,-7.4302358,-3.8130645,-0.0012041,-3.7757587,0.0007725</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H6B12Br11)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
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            </molecule>
         </module>
      </module>
   </module>
</module>
