<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000139113</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-2.2627"
                        y3="-0.9903"
                        z3="-0.4045"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="2.2654"
                        y3="-0.9866"
                        z3="0.4033"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.5653"
                        y3="-0.6328"
                        z3="0.5053"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.5672"
                        y3="-0.6306"
                        z3="-0.5061"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.5790"
                        y3="0.7752"
                        z3="1.0860"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.5787"
                        y3="0.7785"
                        z3="-1.0842"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.0044"
                        y3="1.6867"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.4868"
                        y3="-1.4030"
                        z3="1.2780"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.4905"
                        y3="-1.3995"
                        z3="-1.2803"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.0789"
                        y3="0.8161"
                        z3="1.9630"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.5671"
                        y3="1.1126"
                        z3="1.4159"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.0751"
                        y3="0.8186"
                        z3="-1.9643"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.5670"
                        y3="1.1201"
                        z3="-1.4089"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.7820"
                        y3="2.3328"
                        z3="-0.4222"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.7667"
                        y3="2.3414"
                        z3="0.4210"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
               </bondArray>
               <formula concise="C 5 H 8 Br 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">219.86149999999992</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/C5H8Br2/c6-4-2-1-3-5(4)7/h4-5H,1-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)/rA:15BrBrCCCCCHHHHHHHH/rB:;s1;s2s3;s3;s4;s5s6;s3;s4;s5;s5;s6;s6;s7;s7;/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-15356.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=000139113.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000139113</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">79 79 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">78.9183361 78.9183361 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">3 3 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">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="15">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">1 2 3 3 3 4 4 5 5 5 6 6 6 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">3 4 4 5 8 6 9 7 10 11 7 12 13 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="15">1.9588 1.959 1.5184 1.5231 1.0938 1.5231 1.0938 1.5298 1.0971 1.095 1.5299 1.0971 1.0949 1.0956 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 1 4 4 5 2 2 2 3 3 6 3 3 3 7 7 10 4 4 4 7 7 12 5 5 5 6 6 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">4 5 8 5 8 8 3 6 9 6 9 9 7 10 11 10 11 11 7 12 13 12 13 13 6 14 15 14 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="30">109.7072 109.7559 105.1766 105.0302 114.7112 112.4724 109.6995 109.7412 105.1656 105.0577 114.7172 112.4705 106.0692 109.502 114.0683 108.6617 111.667 106.7865 106.1002 109.499 114.0793 108.6464 111.6538 106.7744 107.0105 111.0012 110.3474 110.328 111.0244 107.169</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 8 8 8 2 2 2 3 3 3 9 9 9 3 3 3 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="45">2 6 9 2 6 9 2 6 9 7 10 11 7 10 11 7 10 11 7 12 13 7 12 13 7 12 13 6 14 15 6 14 15 6 14 15 5 14 15 5 14 15 5 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="45">-157.692 84.4132 -39.6117 84.4073 -33.4875 -157.5124 -39.596 -157.4907 78.4844 -90.6953 152.2222 32.6353 27.1724 -89.9101 150.503 152.5873 35.5048 -84.0821 -90.9883 151.9318 32.3552 26.8782 -90.2017 150.2216 152.3186 35.2387 -84.338 -10.5357 109.9006 -131.4398 107.1084 -132.4553 -13.7957 -135.3634 -14.9271 103.7324 -10.0574 -130.9222 110.416 107.5921 -13.2727 -131.9345 -134.9119 104.2233 -14.4385</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">100</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</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">15</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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= 1596 NPrTT= 7401 LenC2= 1597 LenP2D= 6135.</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= 88 RedAO= T EigKep= 2.86D-03 NBF= 88</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88</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 5 out of a maximum of 100</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="39">0.00413 0.00653 0.01729 0.02206 0.03489 0.04097 0.04123 0.05034 0.05438 0.05553 0.05803 0.06159 0.07099 0.07289 0.07331 0.07473 0.08733 0.08739 0.09568 0.10347 0.12076 0.14499 0.15543 0.15653 0.20999 0.21486 0.26952 0.27838 0.29648 0.29663 0.30815 0.34004 0.34147 0.34170 0.34245 0.34291 0.34368 0.34374 0.34648</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.14537526D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00064416 0.00000058</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00002452 0.00002452</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="90">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="90">3.91522 3.91533 2.89850 2.90662 2.07518 2.90690 2.07518 2.95394 2.09111 2.08116 2.95427 2.09106 2.08116 2.08422 2.08420 1.85098 1.92489 1.79237 1.83873 2.01719 2.03204 1.85104 1.92507 1.79220 1.83895 2.01711 2.03186 1.84836 1.87408 1.95495 1.93037 1.97698 1.87716 1.84866 1.87437 1.95460 1.93039 1.97687 1.87702 1.85819 1.93790 1.92697 1.92665 1.93840 1.87661 -2.79595 1.44580 -0.82338 1.44614 -0.59530 -2.86448 -0.82316 -2.86460 1.14941 -1.51136 2.70886 0.65177 0.47884 -1.58413 2.64197 2.73944 0.67647 -1.38062 -1.51520 2.70470 0.64778 0.47527 -1.58801 2.63825 2.73581 0.67253 -1.38440 -0.18392 1.91380 -2.28968 1.84121 -2.34425 -0.26455 -2.33318 -0.23546 1.84424 -0.17824 -2.28321 1.92016 1.84741 -0.25756 -2.33737 -2.32722 1.85100 -0.22882</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="90">0.00024 0.00024 -0.00072 -0.00015 -0.00005 -0.00015 -0.00005 -0.00001 0.00006 -0.00008 -0.00002 0.00006 -0.00008 0.00001 0.00001 0.00005 -0.00002 0.00003 0.00008 -0.00002 -0.00010 0.00004 -0.00002 0.00003 0.00009 -0.00002 -0.00010 -0.00004 0.00009 0.00006 0.00000 -0.00005 -0.00006 -0.00004 0.00008 0.00007 0.00000 -0.00005 -0.00006 -0.00013 0.00009 0.00002 0.00002 0.00008 -0.00007 -0.00003 -0.00006 0.00002 -0.00006 -0.00010 -0.00001 0.00002 -0.00001 0.00007 -0.00002 -0.00004 -0.00006 0.00007 0.00004 0.00003 0.00003 0.00001 -0.00001 -0.00002 -0.00004 -0.00006 0.00007 0.00004 0.00003 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00009 0.00008 0.00006 -0.00002 -0.00003 -0.00005 0.00001 -0.00002 0.00000 0.00009 0.00006 0.00008 -0.00002 -0.00005 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="90">0.00227 0.00226 -0.00118 -0.00046 -0.00044 -0.00047 -0.00044 -0.00047 -0.00030 -0.00043 -0.00047 -0.00030 -0.00043 -0.00031 -0.00031 0.00039 -0.00055 -0.00040 0.00022 0.00029 -0.00015 0.00040 -0.00055 -0.00040 0.00021 0.00029 -0.00015 -0.00021 0.00137 0.00070 -0.00088 -0.00033 -0.00057 -0.00022 0.00134 0.00072 -0.00089 -0.00032 -0.00056 0.00015 0.00006 0.00006 0.00007 0.00005 -0.00038 -0.00046 -0.00016 -0.00056 -0.00015 0.00016 -0.00025 -0.00057 -0.00026 -0.00067 -0.00057 -0.00013 -0.00070 -0.00024 0.00020 -0.00036 0.00049 0.00093 0.00037 -0.00050 -0.00003 -0.00060 -0.00015 0.00032 -0.00025 0.00057 0.00103 0.00046 0.00020 0.00041 0.00001 0.00125 0.00146 0.00106 -0.00032 -0.00011 -0.00051 0.00005 -0.00015 0.00025 0.00107 0.00087 0.00126 -0.00050 -0.00070 -0.00031</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="90">0.00026 0.00022 -0.00198 -0.00037 0.00026 -0.00038 0.00026 0.00063 0.00043 0.00017 0.00059 0.00043 0.00017 0.00033 0.00033 -0.00007 -0.00002 -0.00016 0.00028 0.00031 -0.00035 -0.00012 -0.00005 -0.00013 0.00028 0.00032 -0.00032 -0.00001 0.00029 -0.00010 0.00092 -0.00046 -0.00057 -0.00004 0.00028 -0.00006 0.00092 -0.00046 -0.00056 -0.00071 0.00052 0.00012 0.00016 0.00046 -0.00052 -0.00033 -0.00035 -0.00040 -0.00041 -0.00043 -0.00048 -0.00041 -0.00043 -0.00048 0.00011 -0.00109 -0.00053 0.00017 -0.00104 -0.00047 0.00056 -0.00064 -0.00008 0.00046 -0.00072 -0.00018 0.00044 -0.00074 -0.00019 0.00088 -0.00030 0.00024 0.00022 0.00027 0.00003 0.00102 0.00106 0.00083 0.00063 0.00068 0.00045 -0.00022 -0.00050 -0.00025 0.00055 0.00027 0.00052 0.00017 -0.00011 0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="90">0.00252 0.00248 -0.00318 -0.00084 -0.00017 -0.00086 -0.00017 0.00018 0.00013 -0.00025 0.00013 0.00014 -0.00026 0.00002 0.00002 0.00033 -0.00056 -0.00060 0.00051 0.00071 -0.00043 0.00030 -0.00058 -0.00058 0.00050 0.00072 -0.00040 -0.00023 0.00166 0.00060 0.00005 -0.00078 -0.00113 -0.00027 0.00162 0.00067 0.00003 -0.00077 -0.00111 -0.00055 0.00057 0.00018 0.00023 0.00051 -0.00089 -0.00083 -0.00053 -0.00097 -0.00058 -0.00028 -0.00072 -0.00099 -0.00069 -0.00113 -0.00046 -0.00121 -0.00122 -0.00007 -0.00082 -0.00082 0.00101 0.00026 0.00026 -0.00004 -0.00074 -0.00077 0.00030 -0.00040 -0.00043 0.00140 0.00070 0.00067 0.00042 0.00067 0.00004 0.00227 0.00252 0.00189 0.00031 0.00056 -0.00007 -0.00016 -0.00065 0.00000 0.00161 0.00113 0.00178 -0.00033 -0.00081 -0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="90">3.91774 3.91782 2.89531 2.90578 2.07501 2.90604 2.07500 2.95412 2.09124 2.08090 2.95440 2.09120 2.08090 2.08423 2.08422 1.85130 1.92433 1.79177 1.83925 2.01791 2.03161 1.85133 1.92448 1.79163 1.83945 2.01783 2.03146 1.84813 1.87573 1.95555 1.93042 1.97620 1.87603 1.84839 1.87599 1.95527 1.93042 1.97609 1.87591 1.85763 1.93847 1.92715 1.92687 1.93891 1.87571 -2.79678 1.44527 -0.82434 1.44555 -0.59558 -2.86520 -0.82415 -2.86529 1.14828 -1.51182 2.70765 0.65055 0.47877 -1.58495 2.64115 2.74045 0.67673 -1.38036 -1.51524 2.70397 0.64701 0.47557 -1.58841 2.63782 2.73721 0.67323 -1.38372 -0.18350 1.91448 -2.28964 1.84348 -2.34173 -0.26266 -2.33288 -0.23490 1.84417 -0.17840 -2.28386 1.92016 1.84903 -0.25643 -2.33560 -2.32755 1.85018 -0.22899</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">0.000720 0.000101 0.002019 0.000644</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.763747e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="15">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">1 2 3 3 3 4 4 5 5 5 6 6 6 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">3 4 4 5 8 6 9 7 10 11 7 12 13 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="15">2.0718 2.0719 1.5338 1.5381 1.0981 1.5383 1.0981 1.5632 1.1066 1.1013 1.5633 1.1065 1.1013 1.1029 1.1029</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0007|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 1 4 4 5 2 2 2 3 3 6 3 3 3 7 7 10 4 4 4 7 7 12 5 5 5 6 6 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">4 5 8 5 8 8 3 6 9 6 9 9 7 10 11 10 11 11 7 12 13 12 13 13 6 14 15 14 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="30">106.0532 110.2879 102.6954 105.3517 115.5767 116.4275 106.0566 110.2983 102.6856 105.3644 115.5719 116.417 105.9032 107.3768 112.0102 110.6023 113.2723 107.5531 105.9203 107.3937 111.9906 110.6032 113.266 107.5456 106.4662 111.0334 110.4072 110.3887 111.0623 107.5217</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 8 8 8 2 2 2 3 3 3 9 9 9 3 3 3 10 10 10 11 11 11 4 4 4 12 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="44">2 6 9 2 6 9 2 6 9 7 10 11 7 10 11 7 10 11 7 12 13 7 12 13 7 12 13 6 14 15 6 14 15 6 14 15 5 14 15 5 14 15 5 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="44">-160.1962 82.8383 -47.1761 82.8575 -34.108 -164.1224 -47.1638 -164.1294 65.8563 -86.5944 155.2062 37.3435 27.4357 -90.7637 151.3736 156.9584 38.759 -79.1037 -86.8145 154.9681 37.1152 27.2311 -90.9863 151.1608 156.7503 38.5329 -79.32 -10.5377 109.6529 -131.1891 105.4937 -134.3157 -15.1577 -133.6815 -13.4909 105.6672 -10.2123 -130.8184 110.017 105.849 -14.757 -133.9216 -133.3396 106.0543</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-2.2627"
                                 y3="-0.9903"
                                 z3="-0.4045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="2.2654"
                                 y3="-0.9866"
                                 z3="0.4033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.5653"
                                 y3="-0.6328"
                                 z3="0.5053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.5672"
                                 y3="-0.6306"
                                 z3="-0.5061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.5790"
                                 y3="0.7752"
                                 z3="1.0860">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.5787"
                                 y3="0.7785"
                                 z3="-1.0842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.0044"
                                 y3="1.6867"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.4868"
                                 y3="-1.4030"
                                 z3="1.2780">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.4905"
                                 y3="-1.3995"
                                 z3="-1.2803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.0789"
                                 y3="0.8161"
                                 z3="1.9630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.5671"
                                 y3="1.1126"
                                 z3="1.4159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.0751"
                                 y3="0.8186"
                                 z3="-1.9643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.5670"
                                 y3="1.1201"
                                 z3="-1.4089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.7820"
                                 y3="2.3328"
                                 z3="-0.4222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.7667"
                                 y3="2.3414"
                                 z3="0.4210">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 8 Br 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">219.86149999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H8Br2/c6-4-2-1-3-5(4)7/h4-5H,1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)/rA:15BrBrCCCCCHHHHHHHH/rB:;s1;s2s3;s3;s4;s5s6;s3;s4;s5;s5;s6;s6;s7;s7;/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="|"
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-0.09813</matrix>
                     <list dictRef="x:label">
                        <scalar dataType="xsd:string" dictRef="x:label">1   Br 1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4PZ</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">2   Br 1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4PZ</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">3   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">4   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">5   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">6   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">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   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  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="88">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</array>
                     <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="88">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   C  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   H  1S|2S|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S</array>
                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="88">1.21263 0.76855 1.03713 1.35441 1.27615 0.25624 0.53240 0.45792 0.02059 0.03186 0.02940 1.21264 0.76847 1.03685 1.35457 1.27620 0.25606 0.53262 0.45806 0.02059 0.03185 0.02940 1.17450 0.81396 0.72879 0.74506 0.74698 0.94100 0.87738 0.07476 0.18684 0.21813 1.17450 0.81396 0.72881 0.74501 0.74682 0.94089 0.87751 0.07489 0.18637 0.21876 1.17426 0.81421 0.72773 0.59618 0.94111 0.83265 0.90853 0.27386 0.03244 0.13809 1.17426 0.81421 0.72773 0.59599 0.94096 0.83274 0.90867 0.27305 0.03252 0.13872 1.17424 0.81428 0.72594 0.59159 0.91498 0.90410 0.86363 0.18007 0.14707 0.09885 0.51425 0.12999 0.51425 0.13002 0.51597 0.22712 0.51473 0.20967 0.51600 0.22700 0.51474 0.20963 0.51937 0.23777 0.51938 0.23796</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0022 1.5843 0.0000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5843</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-67.9703 -61.8656 -59.2122</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0000 -1.0830 -0.0028</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.9542 1.1504 3.8038 0.0000 -1.0830 -0.0028</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.1055 53.5531 0.0271 -0.0051 23.7755 0.0149 -0.0283 16.0851 0.0162 -0.3171</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1066.3485 -494.3311 -254.0753 -0.0997 -23.0956 -0.0821 -0.0642 -43.4914 -0.0526 -266.5541 -218.0585 -119.7977 -0.0157 -15.0022 -0.0523</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-2.318325"
                                 y3="-0.968889"
                                 z3="-0.510879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="2.321563"
                                 y3="-0.964403"
                                 z3="0.509538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.557354"
                                 y3="-0.6254"
                                 z3="0.52524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.559676"
                                 y3="-0.623118"
                                 z3="-0.525872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.557636"
                                 y3="0.792135"
                                 z3="1.122227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.556566"
                                 y3="0.795426"
                                 z3="-1.120842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.004204"
                                 y3="1.72947"
                                 z3="0.000365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.532594"
                                 y3="-1.457381"
                                 z3="1.24155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.536911"
                                 y3="-1.453975"
                                 z3="-1.24355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.1239"
                                 y3="0.783735"
                                 z3="1.993965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.555182"
                                 y3="1.087694"
                                 z3="1.483354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.121675"
                                 y3="0.785957"
                                 z3="-1.995106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.554356"
                                 y3="1.095029"
                                 z3="-1.477945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.800407"
                                 y3="2.377854"
                                 z3="-0.402243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.786403"
                                 y3="2.385066"
                                 z3="0.402296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 8 Br 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">219.86149999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H8Br2/c6-4-2-1-3-5(4)7/h4-5H,1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)/rA:15BrBrCCCCCHHHHHHHH/rB:;s1;s2s3;s3;s4;s5s6;s3;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 4.750772 0.000000 2.071846 2.898850 0.000000 2.898736 2.071906 1.533818 0.000000 2.977963 3.427915 1.538115 2.442858 0.000000 3.427807 2.978313 2.443185 1.538267 2.504559 0.000000 3.591332 3.595191 2.475254 2.475794 1.563157 1.563331 0.000000 2.549210 2.987487 1.098138 2.238935 2.252818 3.441265 3.460601 0.000000 2.987387 2.549115 2.238877 1.098137 3.440922 2.252831 3.460412 2.705472 0.000000 3.912851 3.176356 2.146374 2.918684 1.106567 3.144735 2.210264 2.453511 3.957200 0.000000 2.964606 4.493170 2.201894 3.381789 1.101302 3.365522 2.239792 2.753465 4.274686 1.781132 0.000000 3.179258 3.912341 2.921282 2.146713 3.147675 1.106543 2.210411 3.959465 2.452726 3.996623 3.774344 0.000000 4.493621 2.963099 3.381116 2.201786 3.363502 1.101303 2.239871 4.273852 2.754552 3.767926 4.294016 1.781028 0.000000 3.676489 4.663553 3.152592 3.297112 2.213019 2.204958 1.102921 4.181245 4.144772 3.022808 2.406174 2.352026 2.889236 0.000000 4.660713 3.686077 3.299046 3.156275 2.205034 2.213533 1.102912 4.148313 4.184411 2.352995 2.887020 3.021472 2.406087 1.779129 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2626394 0.5237287 0.4749795</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= 88 88 88 88 88 MxSgAt= 15 MxSgA2= 15.</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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= 1596 NPrTT= 7401 LenC2= 1596 LenP2D= 6105.</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= 88 RedAO= T EigKep= 2.51D-03 NBF= 88</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88</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= 88 88 88 88 88 MxSgAt= 15 MxSgA2= 15.</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">-221.673048149240</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-221.697155679770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024107530530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-221.805102390475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107946710705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-221.807134125663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002031735188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-221.809040815743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001906690080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-221.809079083226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038267483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-221.809080238008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001154782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-221.809080284055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-221.809080289116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-221.809080289146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-221.809080289149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-221.809080289</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.033351290969e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.047536448160e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.506167386579e+02</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=8623574.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       42868 IEndB=       42868 NGot=   939524096 MDV=   931811743</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   931811743 LenY=   931803558</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=   3916 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">-8.78318785e-04 6.23315124e-01 1.69782508e-05</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="15">35 35 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023199957 -0.007160801 -0.015040009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023172334 -0.007165429 0.015021787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009452991 -0.000817058 0.021301053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009317599 -0.000848430 -0.021229833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000086222 0.007583617 0.010715491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000024635 0.007649220 -0.010792245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000088415 0.016583110 0.000018101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000629112 -0.005121353 0.000129874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000623784 -0.005109727 -0.000127456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002703443 -0.003876436 0.005899976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004679919 -0.002849555 0.001923501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002637779 -0.003852321 -0.005926234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004741417 -0.002854089 -0.001911414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002904943 0.003898801 -0.001882020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002863955 0.003940452 0.001899428</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.023199957</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008973724</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">-221.818220488853</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-221.818267335326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046846473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-221.818266315914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001019412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-221.818267928063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001612149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-221.818267941743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-221.818267945487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-221.818267945547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-221.818267945551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-221.818267945550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-221.818267946</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">2.028966629447e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.036992113426e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.456044362958e+02</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=8623574.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       42868 IEndB=       42868 NGot=   939524096 MDV=   931811743</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   931811743 LenY=   931803558</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=   3916 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="88">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="88">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="88">-9.977240 -9.977150 -9.917847 -9.917838 -9.910201 -0.809148 -0.738363 -0.718746 -0.663861 -0.647628 -0.532386 -0.520390 -0.468142 -0.449030 -0.391655 -0.377638 -0.351703 -0.348838 -0.330060 -0.321336 -0.305183 -0.297980 -0.254077 -0.250075 -0.248066 -0.245269 -0.091695 -0.042207 0.021240 0.028585 0.042193 0.049421 0.050531 0.060332 0.091777 0.092323 0.104450 0.104821 0.124280 0.127029 0.179263 0.194049 0.213489 0.213813 0.229186 0.238318 0.259912 0.263905 0.277954 0.280644 0.316508 0.327036 0.330419 0.365094 0.366765 0.390606 0.394276 0.422373 0.423441 0.430527 0.431885 0.452656 0.454725 0.468179 0.473882 0.534171 0.538676 0.553856 0.729925 0.924722 0.930092 0.978182 1.004454 1.015275 1.032298 1.115269 1.131616 1.141052 1.213723 1.236319 1.398244 5.753718 7.165981 22.407032 22.566122 22.568511 22.617184 22.650080</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="88">15.960337 15.958552 15.957228 15.957841 15.958719 1.142167 0.625331 0.897993 1.345934 1.276659 1.341617 1.320542 0.956836 0.840722 0.960516 0.927225 1.226535 1.243317 1.256984 1.284401 0.951885 1.056468 0.726044 0.739404 0.755903 0.779171 1.289142 1.346525 0.345644 0.316823 0.251020 0.368532 0.320450 0.452757 1.143252 1.191956 0.931788 1.201840 1.021469 0.888078 1.083694 1.357609 1.350639 1.344976 1.546668 1.198863 1.538856 1.175776 0.989654 1.179261 1.254137 1.416158 1.201942 1.263403 1.629151 1.615343 1.703136 2.963998 1.769497 2.044999 1.658216 1.328785 1.222510 1.169567 1.043901 2.052031 1.270024 1.318755 2.403803 3.084105 3.045112 2.894502 3.016791 3.033347 2.629188 2.516769 2.586492 2.701412 2.750814 2.735976 2.766904 2.947925 3.303067 57.410654 57.401868 57.409588 57.373244 57.371523</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.028966629447D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT267.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-12T07:58:16.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Br Br C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.022708 0.022694 -0.507404 -0.507510 -0.439064 -0.438840 -0.414756 0.355767 0.355737 0.256913 0.275599 0.257000 0.275626 0.242863 0.242666</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="21">-0.80915 -0.73836 -0.71875 -0.66386 -0.64763 -0.53239 -0.52039 -0.46814 -0.44903 -0.39166 -0.37764 -0.35170 -0.34884 -0.33006 -0.32134 -0.30518 -0.29798 -0.25408 -0.25007 -0.24807 -0.24527</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="62">-0.09169 -0.04221 0.02124 0.02858 0.04219 0.04942 0.05053 0.06033 0.09178 0.09232 0.10445 0.10482 0.12428 0.12703 0.17926 0.19405 0.21349 0.21381 0.22919 0.23832 0.25991 0.26391 0.27795 0.28064 0.31651 0.32704 0.33042 0.36509 0.36676 0.39061 0.39428 0.42237 0.42344 0.43053 0.43189 0.45266 0.45472 0.46818 0.47388 0.53417 0.53868 0.55386 0.72993 0.92472 0.93009 0.97818 1.00445 1.01527 1.03230 1.11527 1.13162 1.14105 1.21372 1.23632 1.39824 5.75372 7.16598 22.40703 22.56612 22.56851 22.61718 22.65008</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="88">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="88">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="88">-9.97724 -9.97715 -9.91785 -9.91784 -9.91020 -0.80915 -0.73836 -0.71875 -0.66386 -0.64763 -0.53239 -0.52039 -0.46814 -0.44903 -0.39166 -0.37764 -0.35170 -0.34884 -0.33006 -0.32134 -0.30518 -0.29798 -0.25408 -0.25007 -0.24807 -0.24527 -0.09169 -0.04221 0.02124 0.02858 0.04219 0.04942 0.05053 0.06033 0.09178 0.09232 0.10445 0.10482 0.12428 0.12703 0.17926 0.19405 0.21349 0.21381 0.22919 0.23832 0.25991 0.26391 0.27795 0.28064 0.31651 0.32704 0.33042 0.36509 0.36676 0.39061 0.39428 0.42237 0.42344 0.43053 0.43189 0.45266 0.45472 0.46818 0.47388 0.53417 0.53868 0.55386 0.72993 0.92472 0.93009 0.97818 1.00445 1.01527 1.03230 1.11527 1.13162 1.14105 1.21372 1.23632 1.39824 5.75372 7.16598 22.40703 22.56612 22.56851 22.61718 22.65008</array>
                        <matrix cols="88"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="88">-0.00020 0.00020 0.00001 -0.00025 -0.00005 0.16686 -0.39077 0.32920 0.13942 0.22866 -0.03486 -0.09157 0.03318 0.09012 -0.04496 -0.07850 -0.00475 -0.00813 0.00808 0.00608 -0.03488 0.00587 0.00351 -0.00167 -0.00217 -0.00263 0.12550 -0.10200 0.01127 0.01353 0.04042 -0.01454 -0.01035 -0.02821 -0.04886 0.00313 0.04093 -0.02849 0.02149 0.01109 0.01561 -0.01262 0.01267 0.04061 0.00409 -0.02915 0.04018 0.01103 -0.01100 0.03529 0.07515 0.05846 -0.04972 0.04797 -0.05011 -0.02350 0.11831 -0.01426 0.02032 -0.00418 0.07142 0.03452 0.01412 -0.01477 0.00863 -0.01239 -0.01776 -0.00463 -0.11093 -0.02903 0.04062 0.02891 0.05957 0.05734 -0.02672 -0.01159 -0.02315 -0.00980 -0.02142 -0.01493 0.01378 -1.49991 -1.62666 0.02923 0.00841 -0.00485 0.02151 -0.00597 0.00144 0.00099 -0.00025 0.00030 0.00001 0.08524 -0.24228 0.21464 0.10073 0.17064 -0.03407 -0.08940 0.02447 0.09378 -0.06597 -0.10992 -0.00157 -0.01270 0.01745 0.00943 -0.06029 0.01995 0.01650 0.01904 -0.01039 -0.01204 0.29814 -0.31059 0.01756 0.05724 0.08683 -0.09296 0.02645 -0.18506 -0.10569 0.02479 0.08194 -0.17982 -0.12636 0.08411 0.03827 -0.04313 0.05077 0.30954 0.06092 0.03175 0.17316 -0.06461 0.14718 0.10995 0.06417 0.38574 -0.61873 0.11264 -0.13882 0.34170 0.48854 -0.12959 0.32348 -0.09801 0.42247 -0.02565 0.22345 -0.09208 0.06276 -0.05956 0.53404 -0.54020 -0.11835 -0.12384 0.27520 0.03562 0.19589 0.19606 0.03059 -0.10484 -0.12429 -0.04223 -0.01311 -0.33467 -0.13196 2.06464 2.58285 -0.07207 0.03362 0.04064 -0.01115 -0.00725 0.00028 0.00061 -0.00011 -0.00021 -0.00005 0.04358 -0.04697 0.02807 -0.00361 -0.03132 0.03527 0.06108 -0.02688 -0.11490 0.07015 0.25163 0.07154 0.02339 -0.04154 -0.01547 0.33307 -0.16013 -0.17702 0.14755 -0.02661 -0.27338 0.36618 -0.19843 0.02665 0.04296 -0.15545 -0.11962 0.08284 -0.10487 -0.00513 0.00190 -0.02250 -0.01875 -0.07043 0.04111 -0.02679 0.03089 0.00129 -0.04312 0.02717 -0.04640 0.03442 0.05606 -0.02770 -0.00716 0.07162 0.02415 0.14725 -0.28692 -0.01259 -0.07423 -0.50492 0.08346 -0.37972 0.08492 -0.31805 -0.21643 0.26731 0.32964 0.36470 -0.15883 0.66318 -0.25943 -0.09289 -0.11470 0.27103 0.04587 0.20269 0.21547 0.01323 -0.06015 -0.06752 0.01198 -0.11695 -0.24366 -0.11333 -0.12027 -0.09884 -0.00343 0.02484 0.01480 0.01644 -0.01063 0.00012 0.00016 -0.00004 -0.00015 -0.00012 0.01073 -0.01019 -0.00054 -0.00631 0.00161 -0.01424 0.00245 0.03104 -0.05965 0.06211 0.02420 0.01491 -0.08494 0.08441 -0.01266 0.09242 0.07337 0.15656 0.34127 -0.45585 0.33735 0.06025 -0.05470 -0.00111 -0.13604 0.01723 -0.03510 0.11618 -0.02633 -0.03658 -0.00328 -0.00279 0.00989 0.02919 -0.12172 -0.00771 -0.02223 -0.00633 -0.05146 -0.02341 -0.04541 -0.01494 0.15903 -0.07677 -0.00141 0.11312 -0.07918 -0.01455 -0.05893 0.12141 -0.09810 -0.09427 0.05172 -0.03699 0.16478 -0.09083 0.14350 -0.61631 -0.24231 -0.76051 -0.02715 0.40151 -0.55418 0.07166 -0.01221 0.08780 0.01393 0.13231 0.02304 0.05062 -0.05730 -0.09341 -0.01950 -0.04353 -0.08896 -0.06975 -0.04074 -0.06139 0.00138 0.00537 0.01004 0.00514 -0.00352 0.00018 0.00024 0.00005 -0.00010 0.00000 0.02058 -0.02882 0.01591 -0.01688 -0.00985 0.00280 0.06155 -0.04314 -0.04103 0.12880 0.09423 -0.05965 0.04600 -0.02595 -0.02477 0.21005 -0.01183 0.43483 -0.32209 0.16268 0.23078 0.15461 -0.18308 -0.10890 0.00910 -0.02048 0.07822 0.05923 -0.16707 0.00893 0.00406 -0.00699 -0.00103 -0.04208 0.06458 0.06370 0.02220 0.08506 0.01024 -0.03153 0.01614 -0.07694 0.01761 0.00222 0.04923 -0.05143 -0.11956 0.02507 -0.02354 -0.01312 0.23590 -0.18693 0.01162 -0.09713 0.16266 -0.15949 -0.74493 0.34835 -0.72948 -0.26828 0.17316 -0.25168 -0.01471 -0.14384 -0.07069 0.11963 0.02028 0.09267 0.06091 -0.00126 0.07506 -0.02814 0.01303 -0.06043 -0.08132 -0.04342 -0.05175 -0.02835 -0.00482 0.00744 0.00737 0.00975 -0.00570 0.00093 0.00049 -0.00017 0.00034 -0.00001 -0.00333 -0.00114 0.00570 0.00478 0.00236 0.00366 -0.00050 -0.00462 -0.02020 0.00977 0.05667 0.02486 0.00611 -0.01065 -0.00596 0.13050 -0.05844 -0.07959 0.08250 -0.01238 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                        <array dataType="xsd:integer" dictRef="cc:serial" size="88">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</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="88">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   C  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   H  1S|2S|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S</array>
                        <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="88">1.21488 0.76590 1.04529 1.34855 1.25518 0.30022 0.55055 0.46822 0.02077 0.03330 0.02973 1.21488 0.76586 1.04497 1.34871 1.25531 0.29996 0.55072 0.46834 0.02076 0.03330 0.02973 1.17465 0.81394 0.73680 0.74102 0.70736 0.93989 0.85377 0.10794 0.17753 0.19768 1.17465 0.81394 0.73680 0.74103 0.70722 0.93982 0.85392 0.10803 0.17727 0.19814 1.17431 0.81423 0.72772 0.61768 0.93691 0.82205 0.89931 0.25552 0.04125 0.13707 1.17431 0.81423 0.72771 0.61766 0.93672 0.82210 0.89938 0.25479 0.04143 0.13755 1.17431 0.81431 0.72538 0.61836 0.91270 0.89307 0.84584 0.16852 0.14870 0.09477 0.51106 0.14530 0.51106 0.14526 0.51023 0.23168 0.51128 0.22082 0.51026 0.23151 0.51127 0.22088 0.51517 0.24727 0.51517 0.24743</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Br Br C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.032575 -0.032530 -0.450574 -0.450805 -0.426036 -0.425881 -0.395951 0.343646 0.343675 0.258087 0.267908 0.258222 0.267849 0.237564 0.237402</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">-9.18971014e-04 6.59254275e-01 3.02454812e-04</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">-0.0023 1.6757 0.0008</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6757</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-69.6451 -61.7391 -59.0801</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0061 -1.7516 -0.0043</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.1570 1.7490 4.4080 -0.0061 -1.7516 -0.0043</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.1331 51.0200 0.0341 -0.0107 24.4011 0.0171 -0.0340 15.2198 0.0208 0.2533</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1132.0165 -492.4034 -278.7509 -0.1766 -48.3247 -0.1735 -0.1074 -68.5117 -0.0984 -277.4505 -228.4828 -124.7997 -0.0278 -24.1466 -0.0682</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">-221.8182679</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.051E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.283E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.5775554,1.300333,3.2772224,-0.0045563,-1.3022448,-0.003173</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C5H8Br2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.000919 0.6592543 0.0003025</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-2.31832458"
                        y3="-0.96888944"
                        z3="-0.51087941">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000227345 -0.000021736 -0.000089677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000221801 -0.000018920 0.000090253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000588170 0.000132643 -0.000668326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000590745 0.000130798 0.000664159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000071040 -0.000480119 -0.000043442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000055265 -0.000477057 0.000054552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000004006 -0.000010218 -0.000008272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000028859 0.000094580 0.000033112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000028168 0.000094410 -0.000032749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000056347 0.000141921 0.000114842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000102777 0.000062510 0.000002049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000050781 0.000139315 -0.000111953</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000107307 0.000065236 -0.000006398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000048610 0.000077247 0.000003809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000042854 0.000069389 -0.000001959</array>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a2"
                        x3="2.32156336"
                        y3="-0.96440288"
                        z3="0.50953803"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.55735391"
                        y3="-0.62540013"
                        z3="0.52524038"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.55967638"
                        y3="-0.62311784"
                        z3="-0.52587163"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.5576363"
                        y3="0.79213475"
                        z3="1.12222668"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.55656632"
                        y3="0.79542611"
                        z3="-1.12084169"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.00420376"
                        y3="1.72946993"
                        z3="0.00036462"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.5325935"
                        y3="-1.45738143"
                        z3="1.24155045"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.5369106"
                        y3="-1.45397497"
                        z3="-1.24355049"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.12389958"
                        y3="0.78373521"
                        z3="1.99396541"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.55518215"
                        y3="1.08769424"
                        z3="1.48335434"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.12167492"
                        y3="0.7859566"
                        z3="-1.99510555"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.55435629"
                        y3="1.09502922"
                        z3="-1.47794466"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.8004067"
                        y3="2.37785447"
                        z3="-0.40224258"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.7864033"
                        y3="2.38506615"
                        z3="0.4022961"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">219.86149999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H8Br2/c6-4-2-1-3-5(4)7/h4-5H,1-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)/rA:15BrBrCCCCCHHHHHHHH/rB:;s1;s2s3;s3;s4;s5s6;s3;s4;s5;s5;s6;s6;s7;s7;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000139113</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">39</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C5H8Br2)]</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">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-2.31833"
                        y3="-0.96889"
                        z3="-0.51088"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="2.32156"
                        y3="-0.9644"
                        z3="0.50954"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.55735"
                        y3="-0.6254"
                        z3="0.52524"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.55968"
                        y3="-0.62312"
                        z3="-0.52587"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.55764"
                        y3="0.79214"
                        z3="1.12223"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.55657"
                        y3="0.79543"
                        z3="-1.12084"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.0042"
                        y3="1.72947"
                        z3="0.00037"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.53259"
                        y3="-1.45738"
                        z3="1.24155"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.53691"
                        y3="-1.45398"
                        z3="-1.24355"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.1239"
                        y3="0.78374"
                        z3="1.99397"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.55518"
                        y3="1.08769"
                        z3="1.48335"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.12168"
                        y3="0.78596"
                        z3="-1.99511"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.55436"
                        y3="1.09503"
                        z3="-1.47795"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.80041"
                        y3="2.37785"
                        z3="-0.40224"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.7864"
                        y3="2.38507"
                        z3="0.4023"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
               </bondArray>
               <formula concise="C 5 H 8 Br 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">219.86149999999992</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/C5H8Br2/c6-4-2-1-3-5(4)7/h4-5H,1-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)/rA:15BrBrCCCCCHHHHHHHH/rB:;s1;s2s3;s3;s4;s5s6;s3;s4;s5;s5;s6;s6;s7;s7;/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-9405.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=000139113-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">000139113</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">79 79 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">78.9183361 78.9183361 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">3 3 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">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">0.000671 0.000211 0.011534 0.004342</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.621010e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">266.6727508366</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">88</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">88</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">26</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-2.318325"
                                 y3="-0.968889"
                                 z3="-0.510879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="2.321563"
                                 y3="-0.964403"
                                 z3="0.509538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.557354"
                                 y3="-0.6254"
                                 z3="0.52524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.559676"
                                 y3="-0.623118"
                                 z3="-0.525872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.557636"
                                 y3="0.792135"
                                 z3="1.122227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.556566"
                                 y3="0.795426"
                                 z3="-1.120842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.004204"
                                 y3="1.72947"
                                 z3="0.000365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.532594"
                                 y3="-1.457381"
                                 z3="1.24155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.536911"
                                 y3="-1.453975"
                                 z3="-1.24355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.1239"
                                 y3="0.783735"
                                 z3="1.993965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.555182"
                                 y3="1.087694"
                                 z3="1.483354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.121675"
                                 y3="0.785957"
                                 z3="-1.995106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.554356"
                                 y3="1.095029"
                                 z3="-1.477945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.800407"
                                 y3="2.377854"
                                 z3="-0.402243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.786403"
                                 y3="2.385066"
                                 z3="0.402296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 8 Br 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">219.86149999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H8Br2/c6-4-2-1-3-5(4)7/h4-5H,1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)/rA:15BrBrCCCCCHHHHHHHH/rB:;s1;s2s3;s3;s4;s5s6;s3;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 4.750772 0.000000 2.071846 2.898850 0.000000 2.898736 2.071906 1.533818 0.000000 2.977963 3.427915 1.538115 2.442858 0.000000 3.427807 2.978314 2.443184 1.538267 2.504559 0.000000 3.591332 3.595191 2.475254 2.475794 1.563156 1.563332 0.000000 2.549209 2.987487 1.098137 2.238935 2.252818 3.441265 3.460600 0.000000 2.987388 2.549114 2.238877 1.098136 3.440922 2.252831 3.460412 2.705471 0.000000 3.912850 3.176355 2.146374 2.918684 1.106566 3.144735 2.210264 2.453510 3.957199 0.000000 2.964606 4.493169 2.201893 3.381788 1.101302 3.365522 2.239791 2.753464 4.274686 1.781132 0.000000 3.179259 3.912341 2.921282 2.146714 3.147676 1.106543 2.210412 3.959465 2.452727 3.996624 3.774344 0.000000 4.493621 2.963099 3.381116 2.201786 3.363503 1.101303 2.239872 4.273852 2.754552 3.767926 4.294016 1.781028 0.000000 3.676488 4.663553 3.152592 3.297111 2.213019 2.204958 1.102921 4.181245 4.144771 3.022809 2.406174 2.352026 2.889236 0.000000 4.660712 3.686076 3.299046 3.156275 2.205033 2.213533 1.102912 4.148313 4.184410 2.352994 2.887019 3.021472 2.406087 1.779129 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C5H8Br2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-2.374124"
                                 y3="-0.507329"
                                 z3="-0.066478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="2.374792"
                                 y3="-0.506517"
                                 z3="0.066266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.449899"
                                 y3="-0.164878"
                                 z3="0.621004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.450344"
                                 y3="-0.164193"
                                 z3="-0.620834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.337166"
                                 y3="1.252984"
                                 z3="1.206459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.336907"
                                 y3="1.254027"
                                 z3="-1.205685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.003053"
                                 y3="2.189197"
                                 z3="0.000088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.29199"
                                 y3="-0.996488"
                                 z3="1.320572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.292818"
                                 y3="-0.995422"
                                 z3="-1.320938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.495664"
                                 y3="1.24444"
                                 z3="1.935025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.249121"
                                 y3="1.549651"
                                 z3="1.747933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.493175"
                                 y3="1.244697"
                                 z3="-1.937338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.250327"
                                 y3="1.552523"
                                 z3="-1.743675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.860088"
                                 y3="2.838087"
                                 z3="-0.246625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.849393"
                                 y3="2.844292"
                                 z3="0.246259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 8 Br 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">219.86149999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H8Br2/c6-4-2-1-3-5(4)7/h4-5H,1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)/rA:15BrBrCCCCCHHHHHHHH/rB:;s1;s2s3;s3;s4;s5s6;s3;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2626395 0.5237287 0.4749795</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= 1596 NPrTT= 7401 LenC2= 1596 LenP2D= 6105.</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= 88 RedAO= T EigKep= 2.51D-03 NBF= 88</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88</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= 88 88 88 88 88 MxSgAt= 15 MxSgA2= 15.</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">-221.702962815368</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-221.722251885696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019289070328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-221.812920410700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090668525004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-221.815481405987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002560995287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-221.818139852769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002658446782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-221.818174293207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034440438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-221.818175698037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001404830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-221.818175770636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-221.818175778911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-221.818175778947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-221.818175778950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-221.818175778949</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">-221.818175779</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.028969922975e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.036992272469e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.456043535560e+02</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=8623718.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       43012 IEndB=       43012 NGot=   402653184 MDV=   394940687</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   394940687 LenY=   394932502</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=   3916 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=    15.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     16 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=111111111111111</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= 402652942 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=8608295.</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= 3916 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 0 Test12= 3.36D-15 2.08D-09 XBig12= 2.14D+02 1.06D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 48 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 1 Test12= 3.36D-15 2.08D-09 XBig12= 3.41D+01 1.50D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 2 Test12= 3.36D-15 2.08D-09 XBig12= 3.32D-01 9.44D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 3 Test12= 3.36D-15 2.08D-09 XBig12= 1.28D-04 2.98D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 4 Test12= 3.36D-15 2.08D-09 XBig12= 9.92D-09 1.76D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 3.36D-15 2.08D-09 XBig12= 2.08D-13 6.80D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 209 with 48 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 84.16 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">124.024 0.008 65.550 10.238 0.002 62.915</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">227.131 0.018 93.793 35.420 0.006 100.715</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">PT264S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-12T07:59:54.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="26">-9.97723 -9.97714 -9.91785 -9.91784 -9.91020 -0.80914 -0.73836 -0.71875 -0.66387 -0.64763 -0.53239 -0.52039 -0.46813 -0.44903 -0.39166 -0.37764 -0.35171 -0.34885 -0.33007 -0.32135 -0.30518 -0.29798 -0.25407 -0.25007 -0.24807 -0.24527</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="62">-0.09169 -0.04221 0.02123 0.02857 0.04218 0.04941 0.05053 0.06033 0.09176 0.09230 0.10445 0.10482 0.12429 0.12705 0.17925 0.19404 0.21348 0.21381 0.22918 0.23831 0.25991 0.26391 0.27795 0.28063 0.31660 0.32704 0.33041 0.36514 0.36678 0.39064 0.39428 0.42236 0.42344 0.43052 0.43190 0.45268 0.45471 0.46821 0.47387 0.53418 0.53872 0.55388 0.73000 0.92472 0.93010 0.97818 1.00446 1.01527 1.03232 1.11525 1.13161 1.14106 1.21372 1.23633 1.39825 5.75373 7.16598 22.40704 22.56613 22.56851 22.61719 22.65008</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="15">Br Br C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="15">-0.032705 -0.032664 -0.450258 -0.450474 -0.426284 -0.426124 -0.395804 0.343568 0.343595 0.258124 0.267948 0.258258 0.267886 0.237548 0.237385</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="7">1 2 3 4 5 6 7</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="7">Br Br C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="7">-0.032705 -0.032664 -0.106690 -0.106879 0.099789 0.100021 0.079129</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">-3.21655306e-04 6.59423091e-01 4.44314766e-06</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.24024490e+02 7.88620560e-03 6.55501348e+01 1.02379473e+01 1.77260938e-03 6.29147864e+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">-25.0635 -13.1502 -0.0002 0.0001 0.0002 11.7515 37.6292 99.1236 161.5058</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="39">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="39">37.3819 99.1064 161.4689 167.9753 269.3484 276.8963 492.7785 560.4398 691.6046 712.8604 781.0931 879.4330 883.6787 898.8745 920.2136 1044.5770 1068.3503 1073.6641 1121.8247 1155.2207 1196.6805 1197.2186 1206.6578 1249.4731 1252.0803 1293.2039 1325.4309 1325.7762 1449.9443 1450.7233 1481.3536 3007.5965 3007.7844 3031.0263 3076.8214 3092.0250 3102.5980 3121.0560 3131.7144</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="39">2.0786 5.9484 4.4753 14.1480 3.0188 2.7598 4.2468 2.9375 4.8900 2.3666 1.7522 1.5872 3.7352 2.1792 2.7242 1.6542 2.6324 1.4697 1.0485 1.1236 1.8440 1.2745 1.2546 1.3767 1.2257 1.2824 1.4981 1.4792 1.0749 1.0765 1.0866 1.0655 1.0647 1.0630 1.0999 1.0976 1.1021 1.0880 1.0927</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="39">0.0017 0.0344 0.0687 0.2352 0.1290 0.1247 0.6076 0.5436 1.3781 0.7086 0.6299 0.7232 1.7185 1.0374 1.3592 1.0634 1.7702 0.9982 0.7774 0.8835 1.5558 1.0763 1.0763 1.2663 1.1322 1.2636 1.5506 1.5318 1.3314 1.3349 1.4049 5.6786 5.6748 5.7538 6.1348 6.1826 6.2506 6.2444 6.3141</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="39">0.0617 2.3531 4.5384 0.3776 3.3885 0.7905 76.0456 7.7278 0.5161 11.7550 26.4687 3.8266 3.3104 16.8342 2.4798 16.3993 7.7567 2.0151 0.8177 35.3820 6.0600 8.9366 5.3548 0.3521 0.3326 7.0857 4.8644 4.5056 3.9851 27.3856 12.0395 21.3013 6.9141 29.0443 6.4791 2.2581 28.3364 1.7704 2.7802</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="15">35 35 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1755">-0.02 -0.03 0.00 -0.02 0.03 0.00 -0.02 0.01 -0.01 -0.02 -0.01 -0.01 -0.02 0.02 -0.01 -0.02 -0.02 -0.01 0.27 0.00 0.04 -0.02 0.02 0.00 -0.02 -0.02 0.00 -0.16 -0.02 0.15 -0.10 0.09 -0.19 -0.16 0.02 0.15 -0.10 -0.09 -0.19 0.50 0.31 0.09 0.50 -0.31 0.09 -0.06 0.10 -0.02 0.06 0.10 0.02 0.00 -0.20 0.00 0.00 -0.20 0.00 0.11 -0.23 0.03 -0.11 -0.23 -0.03 0.00 -0.23 0.00 -0.08 -0.25 -0.04 0.08 -0.25 0.04 0.20 -0.27 -0.07 0.19 -0.21 0.14 -0.20 -0.27 0.06 -0.18 -0.21 -0.14 -0.03 -0.23 0.08 0.02 -0.23 -0.08 -0.04 -0.02 0.06 -0.05 0.02 0.06 0.06 -0.07 -0.24 0.06 0.07 -0.24 0.16 -0.13 -0.09 0.16 0.13 -0.09 0.06 0.00 -0.02 0.14 -0.13 -0.33 0.14 0.13 -0.33 0.23 -0.24 -0.19 0.22 -0.17 0.03 0.23 0.24 -0.18 0.22 0.17 0.03 -0.03 -0.09 0.04 -0.03 0.09 0.04 0.27 0.03 -0.03 -0.27 0.03 0.03 0.09 -0.05 0.05 -0.09 -0.05 -0.05 0.22 -0.07 0.06 -0.22 -0.07 -0.06 0.00 -0.06 0.00 0.16 -0.06 0.02 -0.16 -0.06 -0.02 0.35 -0.08 -0.09 0.32 -0.07 0.23 -0.35 -0.08 0.09 -0.31 -0.07 -0.23 -0.05 -0.06 0.16 0.05 -0.06 -0.16 0.04 0.04 0.03 0.04 -0.04 0.03 0.03 -0.06 -0.12 0.03 0.06 -0.12 -0.20 -0.06 -0.06 -0.19 0.06 -0.06 -0.07 0.00 0.01 0.11 -0.07 -0.15 0.11 0.07 -0.15 -0.35 0.06 0.11 -0.35 -0.17 -0.26 -0.35 -0.06 0.11 -0.34 0.17 -0.26 0.05 0.18 0.06 0.05 -0.18 0.06 -0.04 -0.03 -0.03 0.04 -0.03 0.03 0.03 0.07 0.02 -0.03 0.08 -0.02 0.20 0.06 0.03 -0.21 0.06 -0.04 0.00 0.09 0.00 0.00 0.05 0.00 0.00 0.06 0.00 0.39 -0.05 -0.17 0.36 0.09 0.28 -0.39 -0.05 0.18 -0.37 0.09 -0.29 -0.04 0.09 0.15 0.04 0.08 -0.15 0.05 0.00 0.02 0.05 0.00 0.02 -0.34 0.02 -0.07 -0.34 -0.02 -0.07 -0.02 -0.03 -0.03 -0.02 0.03 -0.03 0.01 0.00 0.01 -0.23 0.06 -0.05 -0.23 -0.06 -0.05 0.16 -0.33 -0.25 0.19 0.15 0.22 0.16 0.33 -0.24 0.19 -0.16 0.22 0.06 0.08 0.05 0.06 -0.08 0.05 -0.02 0.00 -0.01 0.02 0.00 0.01 0.23 0.00 0.13 -0.23 0.00 -0.14 0.03 0.03 0.10 -0.03 0.03 -0.10 0.00 -0.06 0.00 0.25 -0.09 0.02 -0.26 -0.09 -0.02 -0.19 0.31 0.34 -0.19 -0.08 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               <property>
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                        inline="InChI=1S/C5H8Br2/c6-4-2-1-3-5(4)7/h4-5H,1-3H2">
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      </module>
   </module>
</module>
