<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271755</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-4.7394"
                        y3="-0.70251"
                        z3="0.29535"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.92486"
                        y3="1.19906"
                        z3="-0.4183"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.74822"
                        y3="-2.16883"
                        z3="-1.02592"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.72971"
                        y3="-0.04959"
                        z3="-0.29127"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.72178"
                        y3="-1.2027"
                        z3="0.03215"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.76999"
                        y3="0.22945"
                        z3="0.80638"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.6114"
                        y3="-0.51132"
                        z3="-0.00571"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.40077"
                        y3="0.8677"
                        z3="-0.26901"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.66599"
                        y3="-0.99637"
                        z3="1.00666"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.59932"
                        y3="1.46072"
                        z3="0.43169"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.89725"
                        y3="-0.99679"
                        z3="0.15277"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.44266"
                        y3="1.78671"
                        z3="-0.35829"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.95287"
                        y3="-0.07151"
                        z3="0.0659"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.74115"
                        y3="1.2879"
                        z3="-0.18386"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.17674"
                        y3="-0.17767"
                        z3="-1.29842"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.92259"
                        y3="-1.70845"
                        z3="0.99838"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.22616"
                        y3="0.44871"
                        z3="1.76055"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.17456"
                        y3="-1.28838"
                        z3="0.08064"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.45187"
                        y3="-0.78399"
                        z3="1.74373"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.10984"
                        y3="-1.8631"
                        z3="1.37657"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.21924"
                        y3="1.28829"
                        z3="-0.45468"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.26564"
                        y3="1.7576"
                        z3="1.24836"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.94538"
                        y3="2.31723"
                        z3="0.20979"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.08121"
                        y3="-2.05724"
                        z3="0.33044"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.2557"
                        y3="2.83696"
                        z3="-0.5610"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.50567"
                        y3="-2.77778"
                        z3="-0.91178"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.58792"
                        y3="1.9758"
                        z3="-0.24771"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <formula concise="C11H13BrO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.02049999999986</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H13BrO2/c1-6(2)11-10(13)8-5-7(12)3-4-9(8)14-11/h3-6,10-11,13H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,14,12,11,6,13,7,8,5,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:27BrOOCCCC3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s5;s2s7;s6;s6;s7;s8;s1s11;s12s13;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s12;s3;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30759.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000271755.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000271755</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">79 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">13 4 8 5 26 5 6 15 7 16 9 10 17 8 11 12 18 19 20 21 22 23 13 24 14 25 14 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.9085 1.491 1.3745 1.433 0.9786 1.5653 1.5378 1.1093 1.5023 1.1089 1.5315 1.5311 1.1199 1.4196 1.3836 1.3922 1.0961 1.0982 1.0942 1.0953 1.095 1.1002 1.4064 1.0909 1.4019 1.0858 1.3983 1.0928</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">4 5 2 2 2 5 5 6 3 3 3 4 4 7 4 4 4 9 9 10 5 5 8 2 2 7 6 6 6 18 18 19 6 6 6 21 21 22 7 7 13 8 8 14 1 1 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">8 26 5 6 15 6 15 15 4 7 16 7 16 16 9 10 17 10 17 17 8 11 11 7 12 12 18 19 20 19 20 20 21 22 23 22 23 23 13 24 24 14 25 25 11 14 14 13 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">108.0266 110.3466 106.6748 105.9033 103.702 114.9475 111.2238 113.3522 109.403 107.9414 109.4216 103.1324 113.5404 113.1138 110.1128 109.7347 108.3709 111.0243 109.2303 108.3055 108.6668 131.3308 119.9986 113.4159 123.7565 122.8268 111.975 110.5884 112.3856 106.6494 108.0832 106.8586 112.2112 111.4146 110.6986 107.5673 107.2022 107.519 117.3644 121.0974 121.5366 116.7655 121.44 121.7929 118.5322 118.9884 122.4793 120.5563 119.1067 120.3369</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">8 8 8 4 4 26 26 26 2 2 2 6 6 6 15 15 15 2 2 2 5 5 5 15 15 15 3 3 4 4 16 16 4 4 4 10 10 10 17 17 17 4 4 4 9 9 9 17 17 17 5 5 11 11 5 5 8 8 2 2 7 7 7 7 24 24 8 8 25 25 1 1 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">4 4 4 8 8 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">5 6 15 7 12 4 7 16 3 7 16 3 7 16 3 7 16 9 10 17 9 10 17 9 10 17 8 11 8 11 8 11 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 2 12 2 12 13 24 13 24 14 25 14 25 1 14 1 14 13 27 13 27 12 27 12 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">-2.8127 -125.7123 114.7038 1.7546 -178.558 81.455 -166.9996 -43.5172 117.4373 2.7581 -120.0163 -125.5093 119.8116 -2.9628 5.0053 -109.6739 127.5517 -179.391 -56.8928 61.1891 63.1182 -174.3835 -56.3016 -66.3563 56.1419 174.2238 -117.5308 61.7382 -1.8022 177.4668 121.2564 -59.4746 57.6337 176.4251 -64.2498 -64.1012 54.6901 174.0152 176.5291 -64.6795 54.6456 -66.2501 173.0639 53.4705 55.7055 -64.9805 175.4262 175.6274 54.9414 -64.652 0.1154 -179.5753 -179.2507 1.0585 179.6819 -0.7666 -1.1178 178.4337 179.8954 0.3568 -0.4459 -179.9845 -179.448 0.6677 1.0026 -178.8817 -0.0357 -179.909 179.5012 -0.3721 -179.9679 -0.0961 -0.0841 179.7876</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">162</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5995 NPrTT= 29964 LenC2= 5690 LenP2D= 19414.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 167 RedAO= T EigKep= 5.83D-04 NBF= 167</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 11 out of a maximum of 162</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="75">0.00060 0.00278 0.00301 0.00359 0.00606 0.01431 0.01568 0.02025 0.02050 0.02088 0.02090 0.02135 0.02155 0.02190 0.03637 0.04195 0.04278 0.04784 0.05113 0.05276 0.05402 0.05526 0.05591 0.05629 0.06263 0.07105 0.07943 0.12642 0.15330 0.15857 0.15968 0.15999 0.16003 0.16007 0.16012 0.16023 0.16145 0.16350 0.16524 0.17034 0.18473 0.19521 0.20599 0.22514 0.23046 0.24558 0.24946 0.25049 0.26011 0.28981 0.29583 0.29989 0.30727 0.31601 0.32629 0.32759 0.33361 0.33909 0.34041 0.34162 0.34282 0.34301 0.34433 0.34567 0.35046 0.35365 0.38502 0.39362 0.41958 0.44373 0.44941 0.46236 0.46536 0.48378 0.51557</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.43331665D-08.</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">0.00045953 0.00000023</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000086 0.00000084</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="152">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="152">3.71843 2.86355 2.64845 2.78196 1.87419 2.96612 2.90717 2.09529 2.85840 2.10041 2.92769 2.92030 2.09726 2.66764 2.65421 2.65815 2.09267 2.08736 2.09183 2.09228 2.08857 2.08340 2.67023 2.06554 2.67581 2.06550 2.67180 2.06701 1.86828 1.90028 1.85866 1.89764 1.84939 2.01945 1.89416 1.93559 1.96740 1.91664 1.90893 1.79806 1.93008 1.94101 1.92102 1.93959 1.87685 1.93379 1.89802 1.89299 1.90814 2.26900 2.10596 1.97836 2.17363 2.13120 1.93620 1.92137 1.96493 1.87590 1.89216 1.86994 1.93359 1.92991 1.93504 1.88238 1.88615 1.89516 2.04965 2.11344 2.11993 2.05182 2.11788 2.11347 2.07534 2.07612 2.13172 2.09601 2.09126 2.09590 -0.14404 -2.33114 1.87056 0.08349 -3.05697 1.30040 -2.98893 -0.85436 2.21215 0.14744 -1.92806 -1.96023 2.25825 0.18274 0.22797 -1.83674 2.37094 -3.11789 -0.96899 1.10034 1.07564 -3.05864 -0.98931 -1.09117 1.05773 3.12706 -2.20247 0.95277 -0.10256 3.05268 1.96531 -1.16263 1.05264 3.12679 -1.07131 -1.09965 0.97449 3.05958 3.10452 -1.10453 0.98056 -1.11264 3.08450 0.98149 1.02892 -1.05713 3.12304 3.11096 1.02492 -1.07810 0.01578 -3.12691 -3.13797 0.00253 3.12502 -0.03541 -0.00160 3.12116 3.14068 0.00395 0.00031 -3.13642 3.13530 -0.00211 0.01261 -3.12480 -0.00395 -3.14021 3.13280 -0.00347 -3.13242 0.00383 0.00498 3.14123</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="152">0.00000 0.00000 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="152">-0.00001 -0.00002 0.00003 0.00003 -0.00003 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00001 0.00002 -0.00002 -0.00005 -0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00017 -0.00002 -0.00011 0.00006 0.00009 -0.00010 0.00007 -0.00010 0.00000 0.00002 -0.00001 0.00005 0.00004 0.00007 0.00001 -0.00007 0.00002 0.00000 -0.00004 -0.00001 0.00007 -0.00006 -0.00002 -0.00003 0.00005 0.00001 0.00001 0.00000 0.00008 0.00001 -0.00011 0.00007 0.00003 0.00003 0.00001 -0.00010 -0.00004 0.00004 -0.00008 0.00004 -0.00003 -0.00005 0.00008 0.00006 -0.00003 -0.00002 0.00002 0.00004 -0.00006 -0.00048 -0.00052 -0.00058 0.00032 0.00029 0.00118 0.00111 0.00116 0.00041 0.00046 0.00040 0.00031 0.00037 0.00031 0.00039 0.00045 0.00039 -0.00031 -0.00022 -0.00031 -0.00027 -0.00018 -0.00027 -0.00026 -0.00017 -0.00026 -0.00017 -0.00021 -0.00029 -0.00033 -0.00022 -0.00026 0.00055 0.00066 0.00052 0.00046 0.00058 0.00044 0.00050 0.00062 0.00048 0.00046 0.00039 0.00040 0.00058 0.00051 0.00052 0.00056 0.00049 0.00050 0.00000 0.00002 0.00003 0.00006 -0.00003 -0.00003 -0.00007 -0.00006 0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00005 0.00003 0.00004 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="152">-0.00002 0.00001 0.00001 0.00007 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00007 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00003 0.00001 -0.00003 -0.00009 0.00003 -0.00002 -0.00004 0.00008 -0.00010 0.00004 -0.00007 0.00004 0.00000 -0.00001 0.00004 0.00000 0.00008 -0.00007 0.00004 -0.00009 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00006 0.00002 0.00003 -0.00003 0.00004 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00008 -0.00010 0.00006 0.00001 0.00027 0.00025 0.00028 -0.00007 -0.00008 -0.00010 -0.00003 -0.00003 -0.00005 0.00001 0.00000 -0.00002 0.00008 -0.00002 0.00000 0.00001 -0.00009 -0.00008 0.00005 -0.00005 -0.00004 0.00018 0.00016 0.00012 0.00009 0.00016 0.00013 -0.00013 -0.00013 -0.00011 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00035 0.00038 0.00034 0.00034 0.00037 0.00033 0.00032 0.00035 0.00032 -0.00012 -0.00007 -0.00009 -0.00005 0.00011 0.00004 0.00008 0.00002 0.00006 0.00008 0.00001 0.00003 -0.00008 -0.00008 -0.00001 -0.00001 0.00000 0.00005 -0.00003 0.00003 0.00004 -0.00002 0.00004 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="152">-0.00003 -0.00001 0.00004 0.00010 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 -0.00002 -0.00004 -0.00005 0.00002 0.00001 0.00002 0.00001 -0.00004 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00003 -0.00001 0.00004 0.00000 -0.00005 0.00008 0.00001 -0.00013 0.00002 0.00017 -0.00021 0.00012 -0.00016 0.00003 0.00002 -0.00002 0.00009 0.00004 0.00015 -0.00006 -0.00003 -0.00006 0.00002 -0.00002 0.00000 0.00008 -0.00007 -0.00001 -0.00005 0.00006 0.00002 -0.00005 0.00001 0.00011 -0.00002 -0.00007 0.00003 0.00003 0.00005 0.00000 -0.00010 -0.00002 0.00004 -0.00008 0.00003 -0.00003 -0.00007 0.00010 0.00005 -0.00004 -0.00001 0.00001 0.00005 -0.00006 -0.00046 -0.00060 -0.00068 0.00037 0.00030 0.00145 0.00135 0.00144 0.00033 0.00039 0.00031 0.00029 0.00034 0.00026 0.00040 0.00045 0.00037 -0.00022 -0.00024 -0.00031 -0.00026 -0.00027 -0.00034 -0.00021 -0.00022 -0.00029 0.00001 -0.00005 -0.00018 -0.00024 -0.00006 -0.00012 0.00042 0.00053 0.00042 0.00043 0.00055 0.00043 0.00048 0.00060 0.00048 0.00081 0.00077 0.00074 0.00092 0.00088 0.00085 0.00089 0.00084 0.00082 -0.00012 -0.00005 -0.00007 0.00001 0.00008 0.00002 0.00001 -0.00005 0.00008 0.00009 -0.00001 0.00001 -0.00005 -0.00003 0.00002 0.00003 -0.00001 0.00003 -0.00003 0.00001 0.00005 0.00000 0.00004 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="152">3.71840 2.86355 2.64849 2.78206 1.87418 2.96609 2.90716 2.09529 2.85839 2.10039 2.92765 2.92025 2.09728 2.66765 2.65423 2.65816 2.09263 2.08736 2.09186 2.09228 2.08858 2.08341 2.67021 2.06555 2.67578 2.06550 2.67184 2.06701 1.86823 1.90036 1.85867 1.89751 1.84942 2.01962 1.89396 1.93571 1.96724 1.91668 1.90895 1.79804 1.93017 1.94105 1.92117 1.93953 1.87682 1.93372 1.89804 1.89297 1.90814 2.26908 2.10589 1.97835 2.17357 2.13126 1.93622 1.92131 1.96494 1.87601 1.89214 1.86986 1.93363 1.92994 1.93509 1.88238 1.88605 1.89514 2.04969 2.11337 2.11996 2.05179 2.11781 2.11357 2.07539 2.07608 2.13170 2.09602 2.09131 2.09584 -0.14450 -2.33175 1.86988 0.08386 -3.05668 1.30185 -2.98758 -0.85292 2.21248 0.14783 -1.92776 -1.95994 2.25858 0.18300 0.22837 -1.83629 2.37131 -3.11811 -0.96922 1.10003 1.07538 -3.05891 -0.98965 -1.09138 1.05751 3.12677 -2.20247 0.95272 -0.10274 3.05244 1.96525 -1.16275 1.05306 3.12732 -1.07090 -1.09922 0.97503 3.06000 3.10500 -1.10393 0.98104 -1.11183 3.08527 0.98223 1.02984 -1.05625 3.12390 3.11185 1.02576 -1.07728 0.01566 -3.12696 -3.13803 0.00254 3.12510 -0.03539 -0.00159 3.12111 3.14075 0.00404 0.00030 -3.13641 3.13525 -0.00214 0.01263 -3.12477 -0.00396 -3.14018 3.13276 -0.00346 -3.13237 0.00383 0.00502 3.14123</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000039 0.000007 0.001902 0.000460</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.044573e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">13 4 8 5 26 5 6 15 7 16 9 10 17 8 11 12 18 19 20 21 22 23 13 24 14 25 14 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.9677 1.5153 1.4015 1.4722 0.9918 1.5696 1.5384 1.1088 1.5126 1.1115 1.5493 1.5454 1.1098 1.4117 1.4045 1.4066 1.1074 1.1046 1.107 1.1072 1.1052 1.1025 1.413 1.093 1.416 1.093 1.4139 1.0938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">4 5 2 2 2 5 5 6 3 3 3 4 4 7 4 4 4 9 9 10 5 5 8 2 2 7 6 6 6 18 18 19 6 6 6 21 21 22 7 7 13 8 8 14 1 1 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">8 26 5 6 15 6 15 15 4 7 16 7 16 16 9 10 17 10 17 17 8 11 11 7 12 12 18 19 20 19 20 20 21 22 23 22 23 23 13 24 24 14 25 25 11 14 14 13 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">107.0448 108.8779 106.4931 108.7266 105.9625 115.7062 108.5276 110.9011 112.7239 109.8156 109.3735 103.0213 110.5853 111.2118 110.0663 111.1302 107.5356 110.7979 108.7485 108.4605 109.3284 130.0044 120.6627 113.3518 124.5396 122.1085 110.9362 110.0861 112.582 107.4812 108.4125 107.1394 110.7868 110.5759 110.8695 107.8523 108.0687 108.5847 117.4363 121.0914 121.4633 117.5607 121.3456 121.0931 118.9083 118.9529 122.1384 120.0927 119.8202 120.0863</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">8 8 8 4 4 26 26 26 2 2 2 6 6 6 15 15 15 2 2 2 5 5 5 15 15 15 3 3 4 4 16 16 4 4 4 10 10 10 17 17 17 4 4 4 9 9 9 17 17 17 5 5 11 11 5 5 8 8 2 2 7 7 7 7 24 24 8 8 25 25 1 1 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">4 4 4 8 8 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">5 6 15 7 12 4 7 16 3 7 16 3 7 16 3 7 16 9 10 17 9 10 17 9 10 17 8 11 8 11 8 11 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 2 12 2 12 13 24 13 24 14 25 14 25 1 14 1 14 13 27 13 27 12 27 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">-8.2527 -133.5647 107.1754 4.7837 -175.1518 74.5072 -171.2531 -48.9514 126.7469 8.4478 -110.4698 -112.313 129.388 10.4704 13.0615 -105.2375 135.8449 -178.642 -55.5188 63.0451 61.6295 -175.2474 -56.6835 -62.5195 60.6037 179.1676 -126.1925 54.5895 -5.8764 174.9056 112.6042 -66.6137 60.3121 179.1517 -61.3816 -63.0055 55.8341 175.3008 177.8756 -63.2848 56.1819 -63.7494 176.7289 56.2352 58.9527 -60.569 178.9373 178.245 58.7234 -61.7704 0.904 -179.1587 -179.7924 0.1449 179.0503 -2.0287 -0.0918 178.8292 179.9476 0.2262 0.0176 -179.7039 179.6394 -0.1208 0.7226 -179.0376 -0.2262 -179.921 179.496 -0.1988 -179.4746 0.2194 0.2855</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-4.739402"
                                 y3="-0.702508"
                                 z3="0.295352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.924855"
                                 y3="1.199062"
                                 z3="-0.418295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.748224"
                                 y3="-2.168827"
                                 z3="-1.025925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.72971"
                                 y3="-0.049588"
                                 z3="-0.291266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.721776"
                                 y3="-1.202702"
                                 z3="0.032147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.769985"
                                 y3="0.229453"
                                 z3="0.806375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.611397"
                                 y3="-0.511323"
                                 z3="-0.005713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.40077"
                                 y3="0.867698"
                                 z3="-0.26901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.66599"
                                 y3="-0.996365"
                                 z3="1.00666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.59932"
                                 y3="1.460715"
                                 z3="0.431685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.897251"
                                 y3="-0.996792"
                                 z3="0.152767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.442663"
                                 y3="1.786706"
                                 z3="-0.358286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.952869"
                                 y3="-0.071512"
                                 z3="0.065895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.741154"
                                 y3="1.287897"
                                 z3="-0.183861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.176741"
                                 y3="-0.177669"
                                 z3="-1.298423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.922587"
                                 y3="-1.708454"
                                 z3="0.998381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.226161"
                                 y3="0.448714"
                                 z3="1.76055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.174564"
                                 y3="-1.288377"
                                 z3="0.080643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.451868"
                                 y3="-0.783986"
                                 z3="1.743729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.109841"
                                 y3="-1.863096"
                                 z3="1.376567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.219235"
                                 y3="1.288294"
                                 z3="-0.454681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.265638"
                                 y3="1.757595"
                                 z3="1.248361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.945377"
                                 y3="2.317233"
                                 z3="0.209794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.081214"
                                 y3="-2.057243"
                                 z3="0.330442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.255704"
                                 y3="2.836955"
                                 z3="-0.561001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.505674"
                                 y3="-2.777783"
                                 z3="-0.911778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.587922"
                                 y3="1.975804"
                                 z3="-0.24771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H13BrO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.02049999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13BrO2/c1-6(2)11-10(13)8-5-7(12)3-4-9(8)14-11/h3-6,10-11,13H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,14,12,11,6,13,7,8,5,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:27BrOOCCCC3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s5;s2s7;s6;s6;s7;s8;s1s11;s12s13;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s12;s3;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="167">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="167">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="167">1.21205 0.79034 0.99561 1.32614 1.35363 0.21273 0.49602 0.54972 0.01252 0.02716 0.02144 1.13233 0.85931 0.94568 0.91429 0.99882 1.13083 1.30532 0.19542 0.33133 0.45567 1.13232 0.85947 0.94584 0.90406 1.17715 1.11630 1.16259 0.39869 0.32049 0.40671 1.17453 0.81382 0.75069 0.58498 0.85576 0.72723 0.94518 0.04109 0.00907 0.19363 1.17437 0.81394 0.73975 0.61942 0.90291 0.83658 0.84165 0.11621 0.13328 0.09106 1.17432 0.81415 0.72845 0.53018 0.87082 0.86910 0.88201 0.04737 0.02048 0.12730 1.17427 0.81390 0.75347 0.36277 0.91449 0.89638 0.82591 -0.10102 -0.16934 0.24000 1.17441 0.81382 0.77720 0.30547 0.80025 0.94701 0.81291 0.00339 0.00980 0.17849 1.17421 0.81431 0.72508 0.69120 0.90685 0.89233 0.92576 0.19790 0.16832 0.23653 1.17421 0.81430 0.72505 0.69327 0.91216 0.89448 0.91899 0.20858 0.17778 0.21250 1.17434 0.81398 0.75295 0.53691 0.91014 0.94898 0.77588 -0.00731 0.21627 0.20587 1.17429 0.81411 0.74910 0.52020 0.90606 0.94183 0.80490 0.01574 0.18087 0.25018 1.17441 0.81403 0.74271 0.65896 0.79086 0.92557 0.85476 -0.02812 0.04372 0.27400 1.17438 0.81409 0.75610 0.50729 0.93814 0.91130 0.77246 0.06606 -0.01321 0.20909 0.51105 0.22805 0.51565 0.25629 0.51032 0.26574 0.51410 0.26851 0.51195 0.25526 0.51866 0.26354 0.51440 0.27880 0.51505 0.26771 0.50962 0.23131 0.51267 0.21781 0.51384 0.22489 0.49445 0.16100 0.51345 0.23728</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.0233 -0.7012 1.4158</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3224</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.9281 -86.5486 -95.8292</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.7538 1.0468 -2.7493</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.1595 5.2200 -4.0606 -8.7538 1.0468 -2.7493</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">157.4015 13.5173 -15.9192 34.6513 7.5629 -9.6614 48.0228 8.1088 -5.0891 7.5518</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4626.5418 -788.7785 -282.9672 -125.1394 -67.5556 -150.4327 2.9886 -68.9958 9.0005 -862.5207 -814.2404 -200.6715 8.5922 -30.1951 -29.5099</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-4.862839"
                                 y3="-0.814861"
                                 z3="0.07351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.890909"
                                 y3="1.294287"
                                 z3="-0.283784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.779113"
                                 y3="-2.258468"
                                 z3="-0.811303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.705987"
                                 y3="0.019329"
                                 z3="-0.204161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.697053"
                                 y3="-1.134096"
                                 z3="0.135418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.848181"
                                 y3="0.225563"
                                 z3="0.805574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.649572"
                                 y3="-0.45649"
                                 z3="0.011283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.458984"
                                 y3="0.923883"
                                 z3="-0.214569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.723318"
                                 y3="-1.050321"
                                 z3="0.886111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.705384"
                                 y3="1.456314"
                                 z3="0.433305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.943381"
                                 y3="-0.995358"
                                 z3="0.103099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.538593"
                                 y3="1.814785"
                                 z3="-0.353683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.031178"
                                 y3="-0.104452"
                                 z3="-0.037009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.846086"
                                 y3="1.27956"
                                 z3="-0.258899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.105752"
                                 y3="-0.151215"
                                 z3="-1.224208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.865036"
                                 y3="-1.508758"
                                 z3="1.168287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.387686"
                                 y3="0.405573"
                                 z3="1.799177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.171364"
                                 y3="-1.285668"
                                 z3="-0.098871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.552428"
                                 y3="-0.897217"
                                 z3="1.599718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.154516"
                                 y3="-1.934801"
                                 z3="1.231798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.209474"
                                 y3="1.304004"
                                 z3="-0.540631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.486518"
                                 y3="1.630537"
                                 z3="1.195536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.08067"
                                 y3="2.361524"
                                 z3="0.357129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.099183"
                                 y3="-2.065955"
                                 z3="0.258912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.376651"
                                 y3="2.88075"
                                 z3="-0.533063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.602877"
                                 y3="-2.777491"
                                 z3="-0.622473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.7126"
                                 y3="1.938942"
                                 z3="-0.362802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H13BrO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.02049999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13BrO2/c1-6(2)11-10(13)8-5-7(12)3-4-9(8)14-11/h3-6,10-11,13H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,14,12,11,6,13,7,8,5,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:27BrOOCCCC3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s5;s2s7;s6;s6;s7;s8;s1s11;s12s13;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s12;s3;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 6.138548 0.000000 5.890544 3.593445 0.000000 6.627401 1.515326 2.532997 0.000000 5.569393 2.471913 1.472151 1.569602 0.000000 7.815256 2.481891 3.614657 1.538409 2.631564 0.000000 4.228938 2.350610 2.442317 2.412774 1.512600 3.651078 0.000000 4.743433 1.401500 3.466458 2.346365 2.386250 3.530677 1.411652 0.000000 8.627738 3.858547 3.606824 2.530310 3.119109 1.549269 4.498903 4.754012 0.000000 8.871422 2.908907 4.889961 2.543399 3.981082 1.545358 4.775203 4.247963 2.547268 0.000000 2.925182 3.664062 3.137443 3.800248 2.644274 4.994315 1.404546 2.447004 5.720805 6.166707 0.000000 4.260064 2.485615 4.708775 3.711242 3.732724 4.807627 2.466221 1.406632 6.118303 5.314804 2.875657 0.000000 1.967709 4.171346 4.444956 4.741729 3.871641 5.948589 2.407967 2.775820 6.882589 6.930977 1.413027 2.451849 0.000000 2.926497 3.737106 5.095572 4.723616 4.305235 5.888011 2.812745 2.413861 7.063743 6.590307 2.474099 1.415976 1.413853 0.000000 7.119393 2.109436 2.524080 1.108780 2.190678 2.193895 3.035036 2.958561 2.806841 2.808972 4.343938 4.231338 5.272540 5.244010 0.000000 5.872698 3.156936 2.118543 2.219428 1.111490 2.659378 2.177147 3.095652 2.908533 4.171262 3.047198 4.374902 4.313386 4.856336 3.017670 0.000000 7.552317 2.714568 4.061924 2.151107 2.827881 1.109822 3.628313 3.525244 2.176518 2.169330 4.857718 4.694289 5.744196 5.691388 3.087128 2.526093 0.000000 9.048105 4.177529 3.600177 2.791449 3.485499 2.202874 4.892964 5.131825 1.107394 2.831751 6.124964 6.502411 7.299021 7.473326 2.611536 3.547854 3.105542 0.000000 9.538519 4.664439 4.680164 3.492315 4.130884 2.189922 5.456938 5.632255 1.104581 2.759912 6.666711 6.947752 7.798617 7.932895 3.810157 3.762575 2.534394 1.783622 0.000000 8.177645 4.224679 3.149851 2.824683 2.807544 2.223214 4.259830 4.829227 1.106950 3.527138 5.305192 6.212762 6.574409 6.968609 3.211393 2.329649 2.527310 1.796116 1.779354 0.000000 9.336681 3.328504 4.952963 2.833910 4.328796 2.197367 5.197526 4.695243 2.795494 1.107184 6.599930 5.773744 7.393539 7.061224 2.647751 4.692259 3.098514 2.627357 3.089350 3.839830 0.000000 9.728792 3.902545 5.735557 3.505210 4.809063 2.193210 5.669000 5.190929 2.804500 1.105223 7.030813 6.223824 7.813136 7.483692 3.833777 4.792812 2.504000 3.206098 2.560712 3.806202 1.788198 0.000000 8.559742 2.518892 5.292138 2.773207 4.236761 2.194876 4.687805 3.863004 3.511909 1.102486 6.047666 4.705503 6.602352 6.056118 3.124892 4.532779 2.526950 3.834000 3.785432 4.385077 1.788441 1.792673 0.000000 3.039309 4.530606 3.076850 4.363733 2.950008 5.479626 2.180153 3.442901 5.943603 6.791892 1.093037 3.968586 2.191729 3.466764 4.852562 3.150243 5.349099 6.329030 6.885321 5.344630 7.196877 7.610044 6.814917 0.000000 5.116540 2.778638 5.579991 4.218835 4.567943 5.166349 3.458631 2.184692 6.593714 5.365628 3.968639 1.093016 3.448907 2.190483 4.668793 5.214167 5.073074 6.951837 7.346820 6.843664 5.804393 6.239217 4.574903 5.061538 0.000000 6.792775 4.147407 0.991781 2.829809 2.023775 3.550835 3.295788 4.256504 3.123333 4.843584 4.034650 5.570465 5.381670 6.032007 2.740856 2.315365 4.075808 3.016094 4.144082 2.560475 4.843515 5.572365 5.436264 3.871482 6.395410 0.000000 3.016098 4.649099 6.164000 5.750754 5.397854 6.880742 3.906427 3.411500 8.111003 7.476176 3.457935 2.177569 2.178517 1.093814 6.242116 5.931747 6.651230 8.522011 8.955779 8.043999 7.949467 8.351591 6.844369 4.362206 2.524411 7.111011 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4133914 0.2042533 0.1843041</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 165 165 165 165 165 MxSgAt= 27 MxSgA2= 27.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5995 NPrTT= 29964 LenC2= 5664 LenP2D= 19286.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 167 RedAO= T EigKep= 6.34D-04 NBF= 167</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 165 165 165 165 165 MxSgAt= 27 MxSgA2= 27.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-589.760866024561</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.829207438897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068341414335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-590.009702453320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.180495014423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-590.015506067813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005803614493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-590.021462134330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005956066517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-590.022445270688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000983136358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-590.022467051296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021780608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-590.022470180533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003129237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-590.022470565796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000385262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-590.022470596452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-590.022470598834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-590.022470599579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-590.022470599599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-590.022470599599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-590.022470600</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.788469777699e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.100850521259e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.066631867210e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=100874413.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      104275 IEndB=      104275 NGot=   402653184 MDV=   304149504</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   304149504 LenY=   304121174</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  14028 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.58288118e+00 -2.75873566e-01 5.57029580e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">35 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020779316 -0.007181761 0.002445651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004583126 0.011765515 -0.004100730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008572913 -0.018380263 -0.018502325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002848523 0.005788575 0.012115087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002144522 0.007196820 -0.000482058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000745248 -0.000522150 -0.000675500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010294221 0.017239530 0.000984158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003436893 -0.009749076 0.002984204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003867372 -0.000898678 0.004759626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001941657 0.008979383 0.001502456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005552087 -0.008006935 0.002862673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000341723 0.003265714 -0.001462837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004884470 -0.003018801 -0.000455241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007659001 0.010175153 -0.000935423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002344171 -0.006349012 0.004317416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001081856 0.004141578 0.002355971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001347550 -0.002102131 -0.006333330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002412842 -0.000861029 -0.006978123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002856458 0.001256997 0.003479381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003764283 -0.006742137 0.002419053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003939603 -0.003500602 -0.006101263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004495585 0.000488309 0.005437213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001319940 0.001214502 0.000056457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001193951 -0.001514582 0.000496124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000598273 0.004458916 -0.000889013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008486468 -0.006788073 0.000427355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001561472 -0.000355762 0.000273019</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.020779316</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006250167</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-590.030159297134</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-590.030200340543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041043409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-590.030200255430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000085114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-590.030200592379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000336949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-590.030200613084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-590.030200625259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-590.030200625719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-590.030200625746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-590.030200625753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-590.030200626</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.782751392415e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.078058476035e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.055544518198e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=100874413.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      104275 IEndB=      104275 NGot=   402653184 MDV=   304149504</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   304149504 LenY=   304121174</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  14028 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="167">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167</array>
                     <array dataType="xsd:string" dictRef="x:label" size="167">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="167">-18.797311 -18.776478 -9.976570 -9.969277 -9.966004 -9.959085 -9.924814 -9.924462 -9.923358 -9.922740 -9.919132 -9.905393 -9.888585 -0.980518 -0.942577 -0.800038 -0.752727 -0.746423 -0.715288 -0.670205 -0.661828 -0.628460 -0.588313 -0.557008 -0.538334 -0.525277 -0.481532 -0.469816 -0.457546 -0.428420 -0.412608 -0.407907 -0.401983 -0.387266 -0.374975 -0.362794 -0.356664 -0.349266 -0.340343 -0.334712 -0.327552 -0.314158 -0.312535 -0.298840 -0.294420 -0.286415 -0.250861 -0.249793 -0.244174 -0.231135 -0.193525 -0.057384 -0.043790 -0.036738 0.013727 0.042984 0.050386 0.055605 0.061605 0.069497 0.085945 0.088998 0.105140 0.109402 0.113334 0.128587 0.131622 0.143316 0.149341 0.150224 0.155895 0.161067 0.177866 0.179155 0.190301 0.194041 0.204470 0.208185 0.232263 0.240720 0.246264 0.250060 0.266180 0.277452 0.283091 0.291648 0.302407 0.312323 0.320598 0.325528 0.332496 0.345638 0.348751 0.356889 0.362583 0.370403 0.378665 0.387590 0.395878 0.398690 0.406674 0.407920 0.420325 0.432367 0.443838 0.448069 0.454826 0.467623 0.482774 0.492044 0.494180 0.521128 0.542409 0.543600 0.593703 0.597020 0.610395 0.634306 0.650609 0.703481 0.721050 0.754370 0.784531 0.796390 0.832958 0.837713 0.853972 0.893128 0.920301 0.930138 0.942952 0.957923 0.974447 0.986157 0.988985 1.016471 1.050829 1.074420 1.083039 1.109304 1.118924 1.134435 1.144862 1.169141 1.210504 1.227897 1.258517 1.295224 1.382140 1.405593 1.422481 1.677998 1.809419 7.567902 22.289366 22.476042 22.503274 22.562851 22.588198 22.613716 22.630186 22.654085 22.661273 22.690879 22.775783 41.491140 41.568128</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.782751392415D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1914.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-15T12:32:54.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Br O O C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.002641 -0.269011 -0.423619 -0.095973 -0.269162 -0.064186 0.289159 0.177256 -0.732492 -0.731321 -0.328003 -0.357285 -0.250911 -0.135684 0.260902 0.228060 0.223936 0.217389 0.232783 0.217806 0.206796 0.217241 0.259071 0.269517 0.261271 0.344555 0.249266</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="167">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="167">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="167">1.21370 0.78437 0.98922 1.31351 1.35793 0.22829 0.49697 0.56093 0.01253 0.02687 0.02246 1.13240 0.85926 0.94896 0.92571 0.98082 1.11680 1.31033 0.20930 0.33647 0.46309 1.13239 0.85941 0.94940 0.91682 1.14363 1.08824 1.19511 0.37644 0.33208 0.44106 1.17454 0.81385 0.74873 0.58387 0.85628 0.71702 0.94774 0.02796 0.00985 0.18214 1.17441 0.81394 0.73748 0.61940 0.89473 0.80558 0.85983 0.11595 0.10640 0.12122 1.17434 0.81416 0.72805 0.53992 0.86239 0.86205 0.89056 0.04275 0.01786 0.14543 1.17429 0.81393 0.75250 0.38334 0.90666 0.89821 0.81981 -0.08759 -0.17085 0.24193 1.17443 0.81384 0.77399 0.33154 0.79425 0.93977 0.81221 -0.00350 0.01168 0.18146 1.17425 0.81433 0.72393 0.70137 0.90149 0.88104 0.92180 0.20101 0.16761 0.23515 1.17424 0.81431 0.72440 0.70131 0.90374 0.89117 0.91304 0.20569 0.17665 0.20388 1.17437 0.81400 0.75327 0.55015 0.89880 0.95042 0.77101 -0.01018 0.21276 0.20846 1.17432 0.81414 0.74908 0.53392 0.89644 0.93888 0.79805 0.01017 0.17752 0.25346 1.17450 0.81404 0.74425 0.66532 0.77226 0.91210 0.84537 -0.00255 0.02867 0.27177 1.17441 0.81411 0.75663 0.52064 0.93424 0.90409 0.76831 0.06733 -0.01126 0.21840 0.51144 0.24387 0.51394 0.26186 0.51430 0.26429 0.50943 0.27554 0.50923 0.25938 0.51408 0.26870 0.50962 0.28747 0.51078 0.27762 0.50886 0.23723 0.51052 0.21778 0.51067 0.23288 0.48887 0.16488 0.51217 0.23764</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Br O O C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.006786 -0.283157 -0.434580 -0.061974 -0.248938 -0.077507 0.267776 0.170325 -0.721979 -0.708441 -0.323062 -0.345990 -0.225725 -0.146900 0.244695 0.224198 0.221412 0.215028 0.231393 0.217220 0.202908 0.211599 0.253912 0.271693 0.256442 0.346248 0.250189</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.63500519e+00 -1.34677864e-01 5.96095452e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.1558 -0.3423 1.5151</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4366</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.2134 -88.5097 -95.6078</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.1690 1.5565 -3.4447</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.1031 3.6006 -3.4975 -9.1690 1.5565 -3.4447</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">173.2449 21.1454 -9.9641 36.0428 9.5906 -5.0134 51.3558 8.8630 -1.4684 6.1111</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4849.6025 -841.2291 -246.1944 -155.2126 -115.3129 -173.0968 -4.4690 -132.8528 8.5563 -903.4520 -850.7625 -203.8206 3.8010 -44.5532 -36.6354</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-590.0302006</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.904E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.425E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.0766272,2.6769453,-2.6003181,-6.8168945,1.1572427,-2.5610301</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H13Br1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.6350052 -0.1346779 0.5960955</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-4.86283883"
                        y3="-0.81486103"
                        z3="0.07350958">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000005313 -0.000010666 0.000008884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000013383 0.000009537 0.000005514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000022081 -0.000023376 -0.000018343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000334 -0.000003752 0.000002013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000010264 0.000038314 0.000034017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000008442 0.000001701 -0.000008556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000024341 -0.000027771 0.000011141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000019539 -0.000017020 -0.000008011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000017250 0.000032808 -0.000010277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000015114 -0.000014376 -0.000004860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000016244 0.000020432 0.000005650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000026477 0.000000881 -0.000007706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000006633 -0.000042547 0.000007765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000017359 0.000006088 -0.000001843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000011641 -0.000009425 -0.000006273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000005040 0.000000946 -0.000000005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003866 0.000017063 -0.000002265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000003095 0.000008042 0.000008726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002592 0.000016592 0.000007671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007628 0.000004350 0.000007888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000008154 0.000013310 -0.000013920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000598 0.000015663 -0.000011963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001115 0.000012727 -0.000014963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000009937 -0.000010972 0.000013057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001078 -0.000011721 -0.000011107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002301 -0.000008167 0.000011138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000010353 -0.000018660 -0.000003369</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.89090877"
                        y3="1.29428745"
                        z3="-0.28378371"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.77911262"
                        y3="-2.258468"
                        z3="-0.8113029"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.70598726"
                        y3="0.01932867"
                        z3="-0.20416137"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.69705295"
                        y3="-1.13409574"
                        z3="0.13541805"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.84818057"
                        y3="0.22556308"
                        z3="0.80557369"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.64957228"
                        y3="-0.45648981"
                        z3="0.01128271"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.45898428"
                        y3="0.9238831"
                        z3="-0.2145685"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.7233182"
                        y3="-1.05032137"
                        z3="0.88611054"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.70538409"
                        y3="1.45631417"
                        z3="0.43330522"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.9433808"
                        y3="-0.9953576"
                        z3="0.10309897"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.53859253"
                        y3="1.81478504"
                        z3="-0.35368341"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.03117767"
                        y3="-0.10445152"
                        z3="-0.03700858"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.84608557"
                        y3="1.2795595"
                        z3="-0.25889949"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.10575244"
                        y3="-0.15121528"
                        z3="-1.22420829"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.86503638"
                        y3="-1.50875791"
                        z3="1.16828749"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.38768606"
                        y3="0.40557253"
                        z3="1.79917689"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.17136447"
                        y3="-1.28566793"
                        z3="-0.09887093"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.55242781"
                        y3="-0.89721708"
                        z3="1.59971815"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.15451607"
                        y3="-1.93480066"
                        z3="1.23179778"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.20947393"
                        y3="1.30400355"
                        z3="-0.54063125"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.48651786"
                        y3="1.63053698"
                        z3="1.19553577"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.0806696"
                        y3="2.36152381"
                        z3="0.35712865"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.09918329"
                        y3="-2.06595453"
                        z3="0.25891163"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.37665083"
                        y3="2.88075023"
                        z3="-0.53306259"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.60287722"
                        y3="-2.77749089"
                        z3="-0.62247336"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.71260023"
                        y3="1.93894224"
                        z3="-0.36280175"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.02049999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H13BrO2/c1-6(2)11-10(13)8-5-7(12)3-4-9(8)14-11/h3-6,10-11,13H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,14,12,11,6,13,7,8,5,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:27BrOOCCCC3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s5;s2s7;s6;s6;s7;s8;s1s11;s12s13;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s12;s3;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2067</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271755</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H13BrO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-4.86284"
                        y3="-0.81486"
                        z3="0.07351"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.89091"
                        y3="1.29429"
                        z3="-0.28378"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.77911"
                        y3="-2.25847"
                        z3="-0.8113"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.70599"
                        y3="0.01933"
                        z3="-0.20416"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.69705"
                        y3="-1.1341"
                        z3="0.13542"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.84818"
                        y3="0.22556"
                        z3="0.80557"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.64957"
                        y3="-0.45649"
                        z3="0.01128"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.45898"
                        y3="0.92388"
                        z3="-0.21457"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.72332"
                        y3="-1.05032"
                        z3="0.88611"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.70538"
                        y3="1.45631"
                        z3="0.43331"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.94338"
                        y3="-0.99536"
                        z3="0.1031"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.53859"
                        y3="1.81479"
                        z3="-0.35368"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.03118"
                        y3="-0.10445"
                        z3="-0.03701"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.84609"
                        y3="1.27956"
                        z3="-0.2589"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.10575"
                        y3="-0.15122"
                        z3="-1.22421"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.86504"
                        y3="-1.50876"
                        z3="1.16829"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.38769"
                        y3="0.40557"
                        z3="1.79918"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.17136"
                        y3="-1.28567"
                        z3="-0.09887"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.55243"
                        y3="-0.89722"
                        z3="1.59972"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.15452"
                        y3="-1.9348"
                        z3="1.2318"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.20947"
                        y3="1.3040"
                        z3="-0.54063"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.48652"
                        y3="1.63054"
                        z3="1.19554"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.08067"
                        y3="2.36152"
                        z3="0.35713"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.09918"
                        y3="-2.06596"
                        z3="0.25891"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.37665"
                        y3="2.88075"
                        z3="-0.53306"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.60288"
                        y3="-2.77749"
                        z3="-0.62247"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.7126"
                        y3="1.93894"
                        z3="-0.3628"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <formula concise="C11H13BrO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.02049999999986</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H13BrO2/c1-6(2)11-10(13)8-5-7(12)3-4-9(8)14-11/h3-6,10-11,13H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,14,12,11,6,13,7,8,5,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:27BrOOCCCC3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s5;s2s7;s6;s6;s7;s8;s1s11;s12s13;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s12;s3;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10686.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000271755-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000271755</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">79 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000336 0.000067 0.098635 0.030418</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.053900e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">854.2086006957</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">167</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">383</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">167</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">51</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-4.862839"
                                 y3="-0.814861"
                                 z3="0.07351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.890909"
                                 y3="1.294287"
                                 z3="-0.283784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.779113"
                                 y3="-2.258468"
                                 z3="-0.811303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.705987"
                                 y3="0.019329"
                                 z3="-0.204161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.697053"
                                 y3="-1.134096"
                                 z3="0.135418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.848181"
                                 y3="0.225563"
                                 z3="0.805574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.649572"
                                 y3="-0.45649"
                                 z3="0.011283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.458984"
                                 y3="0.923883"
                                 z3="-0.214569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.723318"
                                 y3="-1.050321"
                                 z3="0.886111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.705384"
                                 y3="1.456314"
                                 z3="0.433305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.943381"
                                 y3="-0.995358"
                                 z3="0.103099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.538593"
                                 y3="1.814785"
                                 z3="-0.353683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.031178"
                                 y3="-0.104452"
                                 z3="-0.037009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.846086"
                                 y3="1.27956"
                                 z3="-0.258899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.105752"
                                 y3="-0.151215"
                                 z3="-1.224208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.865036"
                                 y3="-1.508758"
                                 z3="1.168287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.387686"
                                 y3="0.405573"
                                 z3="1.799177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.171364"
                                 y3="-1.285668"
                                 z3="-0.098871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.552428"
                                 y3="-0.897217"
                                 z3="1.599718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.154516"
                                 y3="-1.934801"
                                 z3="1.231798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.209474"
                                 y3="1.304004"
                                 z3="-0.540631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.486518"
                                 y3="1.630537"
                                 z3="1.195536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.08067"
                                 y3="2.361524"
                                 z3="0.357129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.099183"
                                 y3="-2.065955"
                                 z3="0.258912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.376651"
                                 y3="2.88075"
                                 z3="-0.533063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.602877"
                                 y3="-2.777491"
                                 z3="-0.622473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.7126"
                                 y3="1.938942"
                                 z3="-0.362802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H13BrO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.02049999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13BrO2/c1-6(2)11-10(13)8-5-7(12)3-4-9(8)14-11/h3-6,10-11,13H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,14,12,11,6,13,7,8,5,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:27BrOOCCCC3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s5;s2s7;s6;s6;s7;s8;s1s11;s12s13;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s12;s3;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 6.138549 0.000000 5.890545 3.593444 0.000000 6.627401 1.515325 2.532997 0.000000 5.569393 2.471913 1.472150 1.569602 0.000000 7.815256 2.481892 3.614657 1.538410 2.631565 0.000000 4.228938 2.350610 2.442317 2.412774 1.512600 3.651078 0.000000 4.743433 1.401500 3.466458 2.346364 2.386250 3.530677 1.411652 0.000000 8.627737 3.858547 3.606824 2.530310 3.119109 1.549268 4.498903 4.754012 0.000000 8.871422 2.908907 4.889961 2.543399 3.981082 1.545357 4.775203 4.247962 2.547268 0.000000 2.925182 3.664062 3.137443 3.800248 2.644274 4.994315 1.404546 2.447005 5.720805 6.166707 0.000000 4.260064 2.485615 4.708776 3.711242 3.732724 4.807628 2.466222 1.406632 6.118303 5.314804 2.875658 0.000000 1.967709 4.171347 4.444956 4.741729 3.871641 5.948590 2.407968 2.775821 6.882589 6.930978 1.413027 2.451849 0.000000 2.926498 3.737107 5.095573 4.723616 4.305236 5.888012 2.812746 2.413861 7.063743 6.590307 2.474100 1.415976 1.413854 0.000000 7.119393 2.109435 2.524079 1.108780 2.190678 2.193895 3.035036 2.958560 2.806841 2.808972 4.343938 4.231338 5.272540 5.244010 0.000000 5.872698 3.156935 2.118543 2.219428 1.111489 2.659379 2.177146 3.095652 2.908533 4.171262 3.047197 4.374901 4.313386 4.856336 3.017670 0.000000 7.552317 2.714568 4.061924 2.151107 2.827882 1.109823 3.628313 3.525244 2.176518 2.169330 4.857719 4.694289 5.744196 5.691388 3.087128 2.526094 0.000000 9.048105 4.177529 3.600176 2.791449 3.485499 2.202874 4.892964 5.131825 1.107395 2.831751 6.124964 6.502411 7.299021 7.473326 2.611536 3.547853 3.105542 0.000000 9.538519 4.664439 4.680164 3.492315 4.130884 2.189922 5.456938 5.632255 1.104581 2.759911 6.666711 6.947753 7.798617 7.932895 3.810158 3.762576 2.534394 1.783622 0.000000 8.177645 4.224679 3.149851 2.824684 2.807544 2.223214 4.259829 4.829227 1.106951 3.527139 5.305193 6.212762 6.574409 6.968610 3.211394 2.329649 2.527310 1.796116 1.779355 0.000000 9.336681 3.328504 4.952963 2.833911 4.328796 2.197367 5.197526 4.695243 2.795494 1.107184 6.599930 5.773744 7.393539 7.061225 2.647751 4.692259 3.098514 2.627357 3.089350 3.839831 0.000000 9.728792 3.902545 5.735557 3.505210 4.809063 2.193210 5.669000 5.190929 2.804500 1.105224 7.030814 6.223824 7.813137 7.483692 3.833777 4.792812 2.504000 3.206098 2.560712 3.806203 1.788198 0.000000 8.559743 2.518892 5.292138 2.773207 4.236761 2.194877 4.687805 3.863004 3.511909 1.102486 6.047667 4.705504 6.602353 6.056119 3.124892 4.532780 2.526949 3.834000 3.785432 4.385078 1.788441 1.792673 0.000000 3.039310 4.530607 3.076851 4.363733 2.950008 5.479626 2.180154 3.442901 5.943602 6.791891 1.093037 3.968586 2.191729 3.466765 4.852561 3.150242 5.349099 6.329030 6.885320 5.344629 7.196878 7.610044 6.814917 0.000000 5.116540 2.778639 5.579991 4.218834 4.567943 5.166350 3.458631 2.184692 6.593714 5.365628 3.968639 1.093016 3.448907 2.190483 4.668793 5.214167 5.073074 6.951837 7.346820 6.843664 5.804393 6.239218 4.574904 5.061538 0.000000 6.792775 4.147407 0.991781 2.829809 2.023774 3.550836 3.295788 4.256504 3.123333 4.843584 4.034650 5.570465 5.381670 6.032008 2.740856 2.315365 4.075808 3.016094 4.144082 2.560475 4.843516 5.572365 5.436264 3.871482 6.395410 0.000000 3.016098 4.649099 6.163999 5.750754 5.397854 6.880743 3.906427 3.411500 8.111002 7.476176 3.457935 2.177568 2.178517 1.093813 6.242115 5.931747 6.651230 8.522010 8.955779 8.043999 7.949467 8.351591 6.844369 4.362206 2.524411 7.111010 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H13BrO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="3.971469"
                                 y3="-0.314197"
                                 z3="-0.188663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.91287"
                                 y3="1.347066"
                                 z3="0.355888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.491261"
                                 y3="-2.160087"
                                 z3="1.015409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.62489"
                                 y3="0.009469"
                                 z3="0.364265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.541792"
                                 y3="-1.074037"
                                 z3="0.022852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.823012"
                                 y3="0.081681"
                                 z3="-0.598022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.250231"
                                 y3="-0.287494"
                                 z3="0.057204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.541761"
                                 y3="1.08186"
                                 z3="0.237872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.594802"
                                 y3="-1.261623"
                                 z3="-0.587703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.759846"
                                 y3="1.255579"
                                 z3="-0.234108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.077665"
                                 y3="-0.725877"
                                 z3="-0.074184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.467321"
                                 y3="2.060381"
                                 z3="0.291406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.094943"
                                 y3="0.253337"
                                 z3="-0.020042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.808419"
                                 y3="1.626581"
                                 z3="0.156272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.96464"
                                 y3="-0.148581"
                                 z3="1.407808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.723866"
                                 y3="-1.504395"
                                 z3="-0.985637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.4224"
                                 y3="0.255081"
                                 z3="-1.618389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.97892"
                                 y3="-1.48952"
                                 z3="0.425627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.463939"
                                 y3="-1.204995"
                                 z3="-1.267036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.971985"
                                 y3="-2.112301"
                                 z3="-0.925025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.206967"
                                 y3="1.105486"
                                 z3="0.767596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.585041"
                                 y3="1.334963"
                                 z3="-0.965047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.207639"
                                 y3="2.209734"
                                 z3="-0.222606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.312567"
                                 y3="-1.786474"
                                 z3="-0.195364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.227708"
                                 y3="3.116882"
                                 z3="0.436578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.277819"
                                 y3="-2.75013"
                                 z3="0.885778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.62249"
                                 y3="2.356182"
                                 z3="0.193667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H13BrO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.02049999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13BrO2/c1-6(2)11-10(13)8-5-7(12)3-4-9(8)14-11/h3-6,10-11,13H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,14,12,11,6,13,7,8,5,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:27BrOOCCCC3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s5;s2s7;s6;s6;s7;s8;s1s11;s12s13;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s12;s3;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4133913 0.2042533 0.1843041</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5995 NPrTT= 29964 LenC2= 5664 LenP2D= 19286.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 167 RedAO= T EigKep= 6.34D-04 NBF= 167</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-589.786319353899</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.846077581275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059758227376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-590.015667566599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.169589985323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-590.022696126415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007028559817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-590.029088120747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006391994331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-590.030147041598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001058920851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-590.030172914847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025873250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-590.030176231187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003316339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-590.030176662489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000431303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-590.030176705208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-590.030176708367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-590.030176709134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-590.030176709154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-590.030176709146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-590.030176709</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.782752580519e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.078058821623e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.055544786166e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=100874689.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      104551 IEndB=      104551 NGot=   402653184 MDV=   304149228</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   304149228 LenY=   304120898</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  14028 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652743 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=100778312.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">82 vectors produced by pass 0 Test12= 7.04D-15 1.19D-09 XBig12= 3.25D+02 1.11D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 82 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 7.04D-15 1.19D-09 XBig12= 9.19D+01 2.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 7.04D-15 1.19D-09 XBig12= 6.22D-01 1.99D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 7.04D-15 1.19D-09 XBig12= 5.55D-04 3.21D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">53 vectors produced by pass 4 Test12= 7.04D-15 1.19D-09 XBig12= 6.71D-08 3.32D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 7.04D-15 1.19D-09 XBig12= 5.16D-12 2.33D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.04D-15 1.19D-09 XBig12= 1.38D-15 2.84D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 385 with 84 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 140.82 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">212.964 0.398 132.597 -3.280 3.721 76.893</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">333.405 -9.564 256.577 -12.339 10.842 126.785</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1275.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-15T12:40:44.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-18.79730 -18.77647 -9.97657 -9.96927 -9.96600 -9.95908 -9.92480 -9.92446 -9.92335 -9.92275 -9.91912 -9.90540 -9.88859 -0.98051 -0.94257 -0.80003 -0.75273 -0.74642 -0.71529 -0.67020 -0.66182 -0.62846 -0.58831 -0.55700 -0.53833 -0.52528 -0.48153 -0.46981 -0.45755 -0.42841 -0.41261 -0.40790 -0.40198 -0.38726 -0.37497 -0.36280 -0.35666 -0.34927 -0.34034 -0.33471 -0.32755 -0.31416 -0.31254 -0.29884 -0.29442 -0.28641 -0.25084 -0.24978 -0.24417 -0.23113 -0.19352</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.05738 -0.04378 -0.03673 0.01374 0.04297 0.05038 0.05557 0.06159 0.06950 0.08595 0.08901 0.10514 0.10941 0.11334 0.12859 0.13163 0.14332 0.14934 0.15023 0.15589 0.16107 0.17788 0.17916 0.19030 0.19403 0.20447 0.20819 0.23227 0.24071 0.24626 0.25005 0.26620 0.27749 0.28313 0.29165 0.30240 0.31235 0.32062 0.32553 0.33249 0.34565 0.34872 0.35689 0.36259 0.37039 0.37866 0.38760 0.39588 0.39870 0.40665 0.40791 0.42033 0.43243 0.44384 0.44809 0.45485 0.46764 0.48277 0.49208 0.49420 0.52110 0.54240 0.54357 0.59367 0.59699 0.61040 0.63435 0.65063 0.70347 0.72105 0.75438 0.78453 0.79640 0.83297 0.83770 0.85397 0.89312 0.92030 0.93014 0.94295 0.95793 0.97446 0.98615 0.98901 1.01649 1.05082 1.07444 1.08304 1.10930 1.11892 1.13444 1.14487 1.16916 1.21052 1.22789 1.25849 1.29521 1.38216 1.40560 1.42250 1.67801 1.80941 7.56794 22.28937 22.47604 22.50328 22.56286 22.58820 22.61372 22.63018 22.65408 22.66127 22.69089 22.77579 41.49114 41.56814</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">Br O O C C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.006786 -0.283177 -0.434590 -0.061868 -0.248856 -0.077554 0.267861 0.170246 -0.721906 -0.708543 -0.323149 -0.345926 -0.225742 -0.146886 0.244650 0.224166 0.221411 0.215042 0.231363 0.217181 0.202940 0.211624 0.253944 0.271688 0.256439 0.346230 0.250198</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">Br O O C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.006786 -0.283177 -0.088360 0.182782 -0.024690 0.143857 0.267861 0.170246 -0.058320 -0.040035 -0.051461 -0.089487 -0.225742 0.103312</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.64332118e+00 -2.88741661e-01 -5.13081190e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.12964044e+02 3.98201625e-01 1.32596584e+02 -3.27967884e+00 3.72071232e+00 7.68929781e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-19.7685 -6.5091 0.0004 0.0006 0.0007 3.1327 23.7775 72.9706 96.1336</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="75">20.9823 72.9650 96.1206 107.7699 130.9234 173.8280 199.7215 217.2704 233.2753 251.8384 270.7862 309.4167 310.3342 331.5929 348.9096 407.4506 427.8778 469.0053 522.0633 547.0471 600.8439 636.1591 650.0059 725.5211 790.7790 811.9011 841.9632 857.7202 888.4778 895.9465 922.3445 940.5636 943.3315 960.5256 985.6115 1031.4732 1048.9126 1099.0981 1125.1010 1139.9215 1148.2875 1180.2110 1186.4834 1220.8365 1237.6102 1251.0608 1279.1946 1290.8827 1307.1270 1341.3922 1354.1915 1376.9861 1378.4453 1397.5814 1420.3474 1456.1733 1466.9845 1471.0112 1481.3456 1492.2084 1598.0966 1612.6040 2948.2527 2966.0071 2976.2862 2980.1931 3004.1281 3054.5172 3070.0338 3076.7513 3101.2990 3160.5359 3172.9219 3181.5402 3547.0823</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">4.9266 2.7213 5.3790 6.2505 4.8789 4.8768 1.0485 1.6157 2.8482 3.2703 1.1061 3.7252 4.6535 4.1934 3.7516 2.9684 2.7931 3.9228 3.5468 4.5622 6.4768 5.9942 6.1447 4.6787 4.8919 1.4334 2.5413 3.1608 2.5438 1.8583 1.1950 1.8899 1.5514 1.6005 5.7824 2.8988 2.0280 2.4249 2.2297 1.8782 1.3522 1.5336 1.5874 1.5641 1.4958 1.3880 1.4668 1.3882 1.4441 1.5892 1.6002 3.1251 1.4316 1.2252 3.7276 3.1231 1.0508 1.0497 1.0520 1.0567 8.4166 8.3477 1.0841 1.0365 1.0808 1.0395 1.0866 1.0992 1.0988 1.0979 1.0990 1.0890 1.0935 1.0972 1.0661</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0013 0.0085 0.0293 0.0428 0.0493 0.0868 0.0246 0.0449 0.0913 0.1222 0.0478 0.2101 0.2641 0.2717 0.2691 0.2904 0.3013 0.5084 0.5696 0.8044 1.3776 1.4293 1.5296 1.4510 1.8023 0.5567 1.0614 1.3701 1.1831 0.8789 0.5990 0.9851 0.8134 0.8700 3.3095 1.8171 1.3146 1.7259 1.6630 1.4379 1.0505 1.2586 1.3167 1.3735 1.3499 1.2799 1.4141 1.3629 1.4538 1.6848 1.7289 3.4912 1.6027 1.4100 4.4307 3.9017 1.3323 1.3383 1.3601 1.3863 12.6646 12.7900 5.5521 5.3724 5.6410 5.4398 5.7777 6.0425 6.1016 6.1233 6.2275 6.4092 6.4863 6.5435 7.9032</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">0.1964 0.1491 0.1260 1.6534 1.4665 1.8017 0.6830 1.8043 5.6500 3.6157 114.7605 7.8903 0.0558 0.8796 4.3242 3.5185 8.2378 5.0643 8.5736 7.3213 17.5893 29.2197 6.4436 6.9988 9.6754 48.7195 12.5707 7.9539 33.2143 19.8472 2.6786 50.5284 26.6944 22.5240 59.5149 12.8661 16.8793 79.4951 2.5939 3.5464 51.8572 76.7698 28.8573 7.7531 2.8318 44.1551 9.7783 5.4040 0.3007 11.3577 1.0226 1.9550 27.5652 30.7047 54.2970 158.0812 6.4772 2.6691 7.9111 23.1393 6.3962 14.6359 40.3531 29.9173 2.4275 32.9082 36.1276 48.2300 20.6673 62.0355 22.1885 2.2885 0.8457 4.1400 3.1991</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">35 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6075">0.02 -0.01 0.08 0.01 0.03 -0.16 -0.01 -0.04 -0.22 0.03 0.02 -0.04 0.00 0.03 -0.14 -0.09 0.00 0.11 0.01 0.02 -0.09 0.01 0.03 -0.13 -0.05 -0.03 0.18 -0.08 -0.04 0.24 0.01 0.01 -0.04 0.02 0.02 -0.12 0.02 0.01 -0.02 0.02 0.01 -0.07 0.16 0.03 0.00 -0.01 0.12 -0.17 -0.22 0.02 0.06 0.10 -0.07 0.23 -0.15 -0.03 0.31 -0.07 0.00 0.07 0.05 -0.06 0.29 -0.18 -0.05 0.34 -0.11 -0.02 0.19 0.01 0.01 -0.01 0.02 0.03 -0.15 -0.01 -0.02 -0.27 0.02 0.01 -0.06 0.01 0.02 0.00 0.00 -0.03 0.00 0.02 -0.05 -0.07 0.00 -0.03 -0.01 0.00 -0.02 -0.04 -0.01 -0.04 0.00 0.00 -0.02 -0.03 0.00 -0.03 0.01 -0.13 0.03 0.23 0.10 0.10 -0.17 0.00 -0.01 -0.04 -0.01 -0.03 0.07 0.00 -0.01 0.01 -0.01 -0.01 0.07 0.01 -0.04 -0.01 -0.02 0.00 -0.05 -0.02 -0.24 -0.04 -0.15 0.24 0.27 -0.12 -0.02 0.21 -0.20 -0.09 0.38 0.13 0.32 -0.13 0.08 0.03 -0.16 0.19 0.06 -0.37 0.01 0.00 -0.08 -0.02 -0.03 0.11 0.01 -0.04 -0.06 -0.01 -0.01 0.11 0.01 0.04 0.08 0.00 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                        x3="2.848181"
                        y3="0.225563"
                        z3="0.805574"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.649572"
                        y3="-0.45649"
                        z3="0.011283"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.458984"
                        y3="0.923883"
                        z3="-0.214569"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.723318"
                        y3="-1.050321"
                        z3="0.886111"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.705384"
                        y3="1.456314"
                        z3="0.433305"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.943381"
                        y3="-0.995358"
                        z3="0.103099"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.538593"
                        y3="1.814785"
                        z3="-0.353683"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.031178"
                        y3="-0.104452"
                        z3="-0.037009"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.846086"
                        y3="1.27956"
                        z3="-0.258899"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.105752"
                        y3="-0.151215"
                        z3="-1.224208"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.865036"
                        y3="-1.508758"
                        z3="1.168287"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.387686"
                        y3="0.405573"
                        z3="1.799177"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.171364"
                        y3="-1.285668"
                        z3="-0.098871"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.552428"
                        y3="-0.897217"
                        z3="1.599718"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.154516"
                        y3="-1.934801"
                        z3="1.231798"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.209474"
                        y3="1.304004"
                        z3="-0.540631"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.486518"
                        y3="1.630537"
                        z3="1.195536"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.08067"
                        y3="2.361524"
                        z3="0.357129"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.099183"
                        y3="-2.065955"
                        z3="0.258912"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.376651"
                        y3="2.88075"
                        z3="-0.533063"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.602877"
                        y3="-2.777491"
                        z3="-0.622473"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.7126"
                        y3="1.938942"
                        z3="-0.362802"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.02049999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H13BrO2/c1-6(2)11-10(13)8-5-7(12)3-4-9(8)14-11/h3-6,10-11,13H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,14,12,11,6,13,7,8,5,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:27BrOOCCCC3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s5;s2s7;s6;s6;s7;s8;s1s11;s12s13;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s12;s3;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
