<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000012415</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Apr-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="2.4675"
                        y3="0.0334"
                        z3="-0.0017"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.4694"
                        y3="0.0042"
                        z3="-0.0006"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.7659"
                        y3="-0.9146"
                        z3="0.0012"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.4935"
                        y3="0.9311"
                        z3="1.2273"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.5527"
                        y3="0.8466"
                        z3="-1.2855"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.7179"
                        y3="-0.9007"
                        z3="0.0593"/>
                  <atom elementType="H"
                        id="a7"
                        x3="0.7906"
                        y3="-1.5497"
                        z3="0.8930"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.7870"
                        y3="-1.5616"
                        z3="-0.8820"/>
                  <atom elementType="H" id="a9" x3="0.3087" y3="1.6753" z3="1.1982"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.4388"
                        y3="1.4836"
                        z3="1.2830"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.3902"
                        y3="0.3590"
                        z3="2.1562"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.5142"
                        y3="0.2112"
                        z3="-2.1774"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.2651"
                        y3="1.5711"
                        z3="-1.3537"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.4897"
                        y3="1.4143"
                        z3="-1.3234"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.7198"
                        y3="-1.5135"
                        z3="0.9679"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.6401"
                        y3="-0.3084"
                        z3="0.0569"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.7568"
                        y3="-1.5786"
                        z3="-0.8011"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
               </bondArray>
               <formula concise="C 5 H 11 Br 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">139.95749999999998</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/C5H11Br/c1-5(2,3)4-6/h4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,3,2,1/E:(1,2,3)/rA:17BrCCCCCHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/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-27969.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=000012415.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000012415</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">79 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">3 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="16">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">3 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="16">1.9479 1.5395 1.5387 1.5387 1.5431 1.0951 1.095 1.0946 1.0963 1.0958 1.0958 1.0947 1.0962 1.0959 1.096 1.0961</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">3 3 3 4 4 5 1 1 1 2 2 7 2 2 2 9 9 10 2 2 2 12 12 13 2 2 2 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">4 5 6 5 6 6 2 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="30">111.7869 111.7868 107.4081 109.6184 108.0357 108.039 114.2353 105.2933 105.6361 111.4175 111.5393 108.2835 112.1396 110.955 111.1306 106.8953 107.9624 107.5365 111.1207 111.9577 111.0186 107.8675 107.5891 107.0771 111.1912 111.3323 111.1575 107.6095 107.753 107.617</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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">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:atom4" size="36">1 7 8 1 7 8 1 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="36">-59.4279 59.7342 -179.1271 63.8815 -176.9564 -55.8176 -177.7712 -58.6091 62.5296 68.0053 -172.5363 -52.9377 -56.5229 62.9355 -177.4659 -174.0261 -54.5678 65.0309 54.1705 -66.5182 173.871 178.6987 58.01 -61.6008 -63.8001 175.5112 55.9004 60.253 -179.7641 -59.7943 -60.4882 59.4947 179.4645 -179.004 -59.0211 60.9488</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">92</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">102</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">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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= 1653 NPrTT= 7770 LenC2= 1648 LenP2D= 6288.</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= 83 RedAO= T EigKep= 5.22D-03 NBF= 83</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83</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 6 out of a maximum of 92</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="45">0.00228 0.00250 0.00268 0.00543 0.03773 0.04351 0.04797 0.05220 0.05335 0.05425 0.05436 0.05532 0.05537 0.05575 0.05727 0.12690 0.14343 0.15081 0.15312 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16132 0.16189 0.19325 0.23048 0.26089 0.28242 0.28720 0.29488 0.33805 0.34099 0.34117 0.34130 0.34145 0.34152 0.34201 0.34234 0.34325 0.34346 0.35458</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.03354274D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00043841 0.00000014</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000187 0.00000187</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="82">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="82">3.86459 2.91682 2.92758 2.92734 2.94984 2.08246 2.08246 2.08620 2.08906 2.09099 2.09090 2.08623 2.08901 2.09048 2.08863 2.09046 1.94189 1.94206 1.83657 1.92579 1.90769 1.90741 1.99802 1.80767 1.80785 1.95493 1.95483 1.93040 1.93846 1.92277 1.94089 1.88876 1.88557 1.88562 1.94130 1.93825 1.92249 1.88561 1.88556 1.88886 1.94681 1.91286 1.94609 1.88249 1.89100 1.88235 -1.07592 0.97528 -3.12728 1.07932 3.13051 -0.97204 -3.14002 -1.08883 1.09180 1.12224 -3.06843 -0.97828 -1.04225 1.05027 3.14041 -3.14020 -1.04768 1.04247 0.98455 -1.11617 3.07470 -3.13425 1.04822 -1.04409 -1.03612 -3.13684 1.05403 1.06221 -3.13745 -1.05456 -1.02477 1.05875 -3.14154 -3.13395 -1.05043 1.03246</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="82">0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00004 0.00002 0.00004 0.00003 0.00003 0.00002 0.00003 0.00003 0.00000 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="82">-0.00024 0.00005 0.00003 0.00002 -0.00004 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00006 0.00010 -0.00002 -0.00002 0.00000 0.00009 0.00033 0.00027 -0.00019 -0.00022 -0.00024 0.00008 -0.00001 0.00002 -0.00005 -0.00002 -0.00002 0.00002 0.00006 0.00001 -0.00002 -0.00002 -0.00005 0.00001 0.00006 0.00002 -0.00001 -0.00006 -0.00002 -0.00014 0.00022 -0.00039 -0.00020 0.00016 -0.00045 -0.00017 0.00018 -0.00043 0.00039 0.00037 0.00035 0.00047 0.00045 0.00043 0.00050 0.00048 0.00046 -0.00015 -0.00017 -0.00015 -0.00019 -0.00021 -0.00019 -0.00023 -0.00025 -0.00023 0.00008 0.00011 0.00013 0.00002 0.00005 0.00008 0.00006 0.00009 0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="82">0.00013 -0.00007 -0.00003 -0.00002 0.00004 0.00009 0.00010 0.00004 0.00011 0.00007 0.00007 0.00004 0.00010 0.00007 0.00000 0.00007 0.00024 0.00024 0.00011 -0.00006 -0.00028 -0.00027 0.00001 -0.00006 -0.00010 0.00018 0.00018 -0.00027 0.00003 0.00006 -0.00001 -0.00006 -0.00003 0.00001 0.00001 0.00000 0.00008 -0.00008 0.00003 -0.00005 -0.00003 -0.00006 -0.00005 0.00008 -0.00004 0.00012 -0.00036 -0.00030 -0.00038 -0.00009 -0.00003 -0.00010 -0.00022 -0.00016 -0.00024 -0.00002 -0.00004 -0.00001 -0.00046 -0.00048 -0.00044 0.00008 0.00007 0.00010 -0.00073 -0.00064 -0.00064 -0.00029 -0.00020 -0.00020 -0.00084 -0.00075 -0.00075 -0.00040 -0.00037 -0.00029 -0.00060 -0.00057 -0.00049 -0.00020 -0.00016 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="82">-0.00011 -0.00002 0.00000 0.00000 0.00000 0.00011 0.00012 0.00005 0.00011 0.00008 0.00008 0.00005 0.00010 0.00008 -0.00001 0.00008 0.00026 0.00018 0.00021 -0.00008 -0.00030 -0.00027 0.00010 0.00027 0.00018 0.00000 -0.00003 -0.00050 0.00012 0.00005 0.00000 -0.00011 -0.00005 -0.00001 0.00002 0.00006 0.00009 -0.00010 0.00001 -0.00010 -0.00002 0.00000 -0.00003 0.00006 -0.00010 0.00010 -0.00050 -0.00008 -0.00077 -0.00028 0.00013 -0.00056 -0.00039 0.00002 -0.00067 0.00036 0.00033 0.00034 0.00001 -0.00003 -0.00001 0.00058 0.00055 0.00057 -0.00088 -0.00081 -0.00079 -0.00048 -0.00042 -0.00039 -0.00107 -0.00101 -0.00098 -0.00032 -0.00026 -0.00015 -0.00058 -0.00052 -0.00042 -0.00014 -0.00007 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="82">3.86447 2.91680 2.92757 2.92734 2.94985 2.08258 2.08258 2.08625 2.08917 2.09107 2.09098 2.08628 2.08911 2.09056 2.08861 2.09055 1.94215 1.94223 1.83678 1.92571 1.90739 1.90714 1.99812 1.80793 1.80803 1.95493 1.95480 1.92990 1.93857 1.92283 1.94089 1.88865 1.88552 1.88561 1.94133 1.93831 1.92258 1.88552 1.88557 1.88876 1.94679 1.91286 1.94607 1.88255 1.89090 1.88244 -1.07641 0.97520 -3.12805 1.07904 3.13064 -0.97260 -3.14041 -1.08880 1.09114 1.12260 -3.06811 -0.97794 -1.04224 1.05024 3.14041 -3.13961 -1.04713 1.04303 0.98367 -1.11698 3.07392 -3.13473 1.04781 -1.04448 -1.03720 -3.13785 1.05305 1.06189 -3.13771 -1.05472 -1.02535 1.05823 3.14123 -3.13408 -1.05050 1.03249</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">0.000038 0.000015 0.001485 0.000438</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">-9.790585e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="16">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">3 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="16">2.0451 1.5435 1.5492 1.5491 1.561 1.102 1.102 1.104 1.1055 1.1065 1.1065 1.104 1.1055 1.1062 1.1053 1.1062</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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">3 3 3 4 4 5 1 1 1 2 2 7 2 2 2 9 9 10 2 2 2 12 12 13 2 2 2 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">4 5 6 5 6 6 2 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="30">111.2622 111.2717 105.2279 110.3398 109.3029 109.2864 114.4782 103.5716 103.5823 112.0095 112.0037 110.6038 111.0654 110.1669 111.2046 108.2182 108.0349 108.038 111.2284 111.0534 110.1506 108.0375 108.0347 108.2235 111.5438 109.5989 111.5029 107.8587 108.3463 107.8505</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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">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:atom4" size="35">1 7 8 1 7 8 1 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="35">-61.6455 55.8791 -179.1799 61.8405 179.3652 -55.6939 -179.9098 -62.3852 62.5558 64.2996 -175.8081 -56.0515 -59.7164 60.1759 179.9325 -179.92 -60.0277 59.7289 56.4104 -63.9519 176.1675 -179.5791 60.0586 -59.822 -59.3656 -179.7279 60.3915 60.8602 -179.7628 -60.4219 -58.7148 60.6622 180.0031 -179.562 -60.1851</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="2.4675"
                                 y3="0.0334"
                                 z3="-0.0017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.4694"
                                 y3="0.0042"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.7659"
                                 y3="-0.9146"
                                 z3="0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.4935"
                                 y3="0.9311"
                                 z3="1.2273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.5527"
                                 y3="0.8466"
                                 z3="-1.2855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.7179"
                                 y3="-0.9007"
                                 z3="0.0593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.7906"
                                 y3="-1.5497"
                                 z3="0.8930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.7870"
                                 y3="-1.5616"
                                 z3="-0.8820">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a9" x3="0.3087" y3="1.6753" z3="1.1982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.4388"
                                 y3="1.4836"
                                 z3="1.2830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.3902"
                                 y3="0.3590"
                                 z3="2.1562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.5142"
                                 y3="0.2112"
                                 z3="-2.1774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.2651"
                                 y3="1.5711"
                                 z3="-1.3537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.4897"
                                 y3="1.4143"
                                 z3="-1.3234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.7198"
                                 y3="-1.5135"
                                 z3="0.9679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.6401"
                                 y3="-0.3084"
                                 z3="0.0569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.7568"
                                 y3="-1.5786"
                                 z3="-0.8011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 11 Br 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">139.95749999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H11Br/c1-5(2,3)4-6/h4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,3,2,1/E:(1,2,3)/rA:17BrCCCCCHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/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"
                            size="3">4.3708016 1.1384008 1.1358321</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="83">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</array>
                     <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="83">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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   H  1S|2S|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|16  H  1S|2S|17  H  1S|2S</array>
                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="83">1.21070 0.76927 1.04308 1.26333 1.36479 0.26412 0.46084 0.55400 0.02585 0.02906 0.03179 1.17439 0.81411 0.73133 0.43023 0.83536 0.85922 0.87177 -0.00210 0.01459 -0.01564 1.17442 0.81405 0.72542 0.82709 0.76441 0.88058 0.96859 0.08301 0.16690 0.33867 1.17423 0.81426 0.72561 0.69196 0.92998 0.90650 0.88255 0.21736 0.19496 0.15307 1.17423 0.81426 0.72575 0.69071 0.92968 0.91032 0.87907 0.21741 0.19913 0.14634 1.17425 0.81425 0.72664 0.69160 0.88128 0.90691 0.92575 0.16562 0.20013 0.21934 0.51471 0.20166 0.51463 0.20274 0.51319 0.24646 0.51444 0.27119 0.51508 0.27086 0.51518 0.27321 0.51330 0.24762 0.51435 0.27107 0.51490 0.26923 0.51324 0.26170 0.51484 0.26995</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.3010 -0.6879 0.0088</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4017</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-53.6491 -47.1171 -48.6955</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0393 0.0063 0.0032</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.8285 2.7035 1.1250 -0.0393 0.0063 0.0032</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-70.6119 -2.6043 0.2432 -18.4448 5.9702 -0.0099 -20.7635 -3.7709 -0.1641 -0.1076</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-838.6847 -241.6256 -242.0287 10.1744 0.0712 -2.6225 0.1825 0.0834 -0.0894 -177.8903 -186.2291 -77.9389 0.0596 0.1123 -0.0083</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="2.538037"
                                 y3="0.062814"
                                 z3="-0.057537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.49098"
                                 y3="0.017317"
                                 z3="0.00144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.741404"
                                 y3="-0.912004"
                                 z3="0.006297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.502761"
                                 y3="0.941285"
                                 z3="1.244897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.553905"
                                 y3="0.860503"
                                 z3="-1.296533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.724702"
                                 y3="-0.937465"
                                 z3="0.056333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.804222"
                                 y3="-1.509798"
                                 z3="0.929922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.769604"
                                 y3="-1.564998"
                                 z3="-0.880942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.358889"
                                 y3="1.631359"
                                 z3="1.234664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.428757"
                                 y3="1.544868"
                                 z3="1.262456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.45942"
                                 y3="0.353012"
                                 z3="2.181063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.553853"
                                 y3="0.21414"
                                 z3="-2.194565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.309878"
                                 y3="1.544335"
                                 z3="-1.367499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.477616"
                                 y3="1.467591"
                                 z3="-1.311869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.721027"
                                 y3="-1.55353"
                                 z3="0.975137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.655372"
                                 y3="-0.341294"
                                 z3="0.051701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.751942"
                                 y3="-1.615434"
                                 z3="-0.817365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 11 Br 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">139.95749999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H11Br/c1-5(2,3)4-6/h4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,3,2,1/E:(1,2,3)/rA:17BrCCCCCHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 3.029933 0.000000 2.045051 1.543513 0.000000 3.422645 1.549206 2.552794 0.000000 3.425131 1.549082 2.552836 2.543227 0.000000 4.380008 1.560991 2.466746 2.536833 2.536474 0.000000 2.540531 2.207194 1.101992 2.795571 3.524192 2.736088 0.000000 2.540693 2.207123 1.101993 3.524139 2.794181 2.737489 1.812035 0.000000 2.979732 2.201875 2.850246 1.103970 2.798994 3.511221 3.187170 3.855019 0.000000 4.435575 2.191575 3.510521 1.105482 2.789650 2.775661 3.798389 4.370150 1.789953 0.000000 3.752372 2.205549 2.787805 1.106504 3.515700 2.789399 2.575307 3.816430 1.788707 1.789965 0.000000 3.761591 2.205704 2.791000 3.515857 1.106457 2.786328 3.818212 2.577300 3.821154 3.806217 4.378850 0.000000 2.979194 2.201625 2.847302 2.801547 1.103985 3.510861 3.853601 3.180572 2.604079 3.152700 3.821435 1.788712 0.000000 4.435337 2.191238 3.510567 2.786466 1.105456 2.778006 4.370040 3.798985 3.143947 2.575948 3.805205 1.789869 1.790006 0.000000 4.671039 2.220058 2.722824 2.789451 3.514287 1.106232 2.526032 3.106188 3.812731 3.125387 2.584726 3.812343 4.382840 3.796948 0.000000 5.210252 2.194475 3.444686 2.775330 2.770959 1.105254 3.755723 3.754695 3.791640 2.555019 3.136630 3.125796 3.789780 2.553134 1.787526 0.000000 4.668809 2.219537 2.718457 3.514284 2.791982 1.106225 3.098087 2.522852 4.382705 3.797054 3.812606 2.584461 3.812859 3.134459 1.793837 1.787427 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.2710326 1.0905261 1.0874452</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= 83 83 83 83 83 MxSgAt= 17 MxSgA2= 17.</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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= 1653 NPrTT= 7770 LenC2= 1649 LenP2D= 6280.</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= 83 RedAO= T EigKep= 5.52D-03 NBF= 83</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83</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= 83 83 83 83 83 MxSgAt= 17 MxSgA2= 17.</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">-210.028136195787</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-210.078902762489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050766566702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-210.222342558619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.143439796130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-210.223754719615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001412160995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-210.225193865607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001439145992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-210.225211400884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017535278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-210.225214628139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003227255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-210.225214658161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-210.225214659009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-210.225214659052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-210.225214659057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-210.225214659058</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">-210.225214659</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">2.004265613472e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.559468331439e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.081154701188e+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=7024346.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       40247 IEndB=       40247 NGot=   402653184 MDV=   396535097</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   396535097 LenY=   396527767</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=   3486 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">-9.05293582e-01 -2.70645113e-01 3.47491872e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="17">35 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024056352 0.012426016 -0.000640183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005833428 0.006317541 -0.000143453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018381584 -0.009467070 0.000522455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001825731 0.001754176 0.002091973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002537655 0.001180649 -0.001989740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001426994 -0.006514409 0.000116187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001281271 -0.001973085 0.005123680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001128956 -0.001978129 -0.005163793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005930074 0.002875887 -0.000528273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006066455 0.001854189 -0.001178038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000916613 -0.003628737 0.006164717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000335522 -0.004094288 -0.005981399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005950692 0.003174674 0.000033189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005792932 0.002172552 0.001360039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000463412 -0.004099630 0.006008729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003305985 0.004563082 -0.000190008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000725610 -0.004563419 -0.005606078</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.024056352</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005906611</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">-210.229013979978</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-210.229044612601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030632623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-210.229044699918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-210.229044746872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-210.229044753587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-210.229044754042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-210.229044754073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-210.229044754075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-210.229044754</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.001553721970e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.503858386157e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.054951320802e+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=7023890.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       40247 IEndB=       40247 NGot=   402653184 MDV=   396535097</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   396535097 LenY=   396527767</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=   3486 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="83">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="83">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="83">-9.948306 -9.930884 -9.896180 -9.885319 -9.885307 -0.767481 -0.717171 -0.625708 -0.619634 -0.609446 -0.487260 -0.420485 -0.413167 -0.398051 -0.371758 -0.358367 -0.332385 -0.323433 -0.323374 -0.304688 -0.292698 -0.287658 -0.235791 -0.233605 -0.049278 0.041284 0.046037 0.051626 0.088342 0.109308 0.111512 0.127390 0.130888 0.149430 0.156576 0.161894 0.165556 0.170745 0.183623 0.184599 0.209697 0.228002 0.235950 0.257018 0.280619 0.286953 0.303723 0.328794 0.354737 0.357501 0.361617 0.381478 0.389447 0.407841 0.423025 0.457561 0.482726 0.499409 0.511408 0.515546 0.542502 0.715438 0.874025 0.942261 0.957115 0.974083 1.035753 1.043414 1.083166 1.115632 1.137147 1.137647 1.153161 1.211100 1.241368 1.262780 1.272955 6.552323 22.462018 22.598815 22.630455 22.636758 22.653918</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="83">15.958195 15.961467 15.956773 15.955953 15.957298 1.149152 0.831182 1.320375 1.330861 1.281300 1.332320 0.939355 0.952272 0.962669 0.957306 0.945543 1.047864 1.053227 0.998841 1.207701 1.254752 1.222567 0.765439 0.735274 1.301413 0.386023 0.274158 0.549922 0.731110 1.126878 1.105871 1.176118 1.137981 0.889550 0.838847 0.996514 0.788082 1.100535 1.006451 1.171024 1.314055 1.464629 1.521131 1.019738 1.068513 1.179943 1.273332 1.442018 2.083029 1.684519 1.996959 0.930865 1.413041 1.516180 2.836379 1.368736 1.184903 1.934380 1.825323 1.940223 1.423359 2.222061 3.067236 3.168847 3.182332 3.153114 2.666712 2.684448 2.640910 2.575369 2.586308 2.589107 2.610504 2.649763 3.030578 2.582495 2.592742 3.118658 57.409176 57.397646 57.395491 57.398248 57.371523</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.001553721970D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT299.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-22T09:54:08.000+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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">Br C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.016833 0.286736 -0.743149 -0.690512 -0.686911 -0.705788 0.283622 0.282627 0.240358 0.214370 0.214067 0.211618 0.239072 0.214580 0.215876 0.225058 0.215209</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="19">-0.76748 -0.71717 -0.62571 -0.61963 -0.60945 -0.48726 -0.42048 -0.41317 -0.39805 -0.37176 -0.35837 -0.33239 -0.32343 -0.32337 -0.30469 -0.29270 -0.28766 -0.23579 -0.23360</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="59">-0.04928 0.04128 0.04604 0.05163 0.08834 0.10931 0.11151 0.12739 0.13089 0.14943 0.15658 0.16189 0.16556 0.17074 0.18362 0.18460 0.20970 0.22800 0.23595 0.25702 0.28062 0.28695 0.30372 0.32879 0.35474 0.35750 0.36162 0.38148 0.38945 0.40784 0.42302 0.45756 0.48273 0.49941 0.51141 0.51555 0.54250 0.71544 0.87403 0.94226 0.95711 0.97408 1.03575 1.04341 1.08317 1.11563 1.13715 1.13765 1.15316 1.21110 1.24137 1.26278 1.27296 6.55232 22.46202 22.59881 22.63046 22.63676 22.65392</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="83">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="83">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</array>
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                        <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   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">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>
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                           <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
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                           <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>
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                           <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   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="83">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</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="83">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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   H  1S|2S|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|16  H  1S|2S|17  H  1S|2S</array>
                        <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="83">1.21274 0.76777 1.03279 1.26291 1.35814 0.28803 0.48453 0.56682 0.02491 0.03013 0.03419 1.17443 0.81411 0.73104 0.44823 0.82728 0.85411 0.86940 0.00195 0.01982 -0.00878 1.17454 0.81402 0.73107 0.81966 0.73204 0.86437 0.96339 0.10228 0.17497 0.30875 1.17426 0.81429 0.72461 0.69991 0.92681 0.90057 0.87519 0.21661 0.18894 0.15052 1.17426 0.81429 0.72463 0.69979 0.92660 0.90423 0.87182 0.21724 0.19425 0.14434 1.17428 0.81428 0.72522 0.70190 0.87478 0.89914 0.92084 0.16857 0.19230 0.22039 0.51140 0.21330 0.51140 0.21339 0.50875 0.25317 0.51069 0.27903 0.51076 0.28153 0.51077 0.28165 0.50874 0.25328 0.51070 0.27900 0.51042 0.27527 0.50929 0.26711 0.51043 0.27544</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">Br C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.062950 0.268421 -0.685108 -0.671710 -0.671445 -0.691698 0.275299 0.275209 0.238087 0.210286 0.207707 0.207573 0.237977 0.210305 0.214316 0.223597 0.214134</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.02539438e+00 -2.97515829e-01 2.86078481e-02</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">-2.6063 -0.7562 0.0727</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7148</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-54.4929 -47.2556 -48.7098</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0421 0.1274 -0.0393</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.3401 2.8972 1.4429 0.0421 0.1274 -0.0393</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-75.3918 -4.1393 2.7455 -19.7732 5.6219 0.8279 -21.8552 -4.5032 0.5653 -0.2619</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-881.1397 -247.8703 -246.1708 5.8654 6.0576 -7.6851 0.4812 6.9530 -0.0722 -184.9690 -193.7614 -79.5622 -0.4766 2.3042 -1.2322</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">-210.2290448</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.136E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.224E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.2267767,2.1539787,1.072798,0.0312995,0.0946974,-0.0292356</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C5H11Br1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.0253944 -0.2975158 0.0286078</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="2.53803702"
                        y3="0.0628136"
                        z3="-0.05753704">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000004259 -0.000001518 -0.000006841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000100321 -0.000043746 0.000006895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000016609 0.000113389 -0.000002428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000024196 -0.000026042 -0.000040287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000025453 -0.000024745 0.000046780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000050910 0.000072149 -0.000003723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000012498 -0.000056734 0.000006915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000008879 -0.000055759 -0.000007952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000006458 0.000015901 0.000009822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000027016 0.000025267 0.000004966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000004404 -0.000015647 0.000024112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000010157 -0.000010736 -0.000025067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000013225 0.000017342 -0.000005611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000022453 0.000026526 -0.000004666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000005194 -0.000022008 0.000015192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000003981 0.000008415 0.000001365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000006796 -0.000022056 -0.000019471</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.49098012"
                        y3="0.01731674"
                        z3="0.00143996"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.74140427"
                        y3="-0.91200403"
                        z3="0.00629681"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.50276122"
                        y3="0.94128458"
                        z3="1.24489689"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.55390456"
                        y3="0.86050317"
                        z3="-1.29653275"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.72470232"
                        y3="-0.93746478"
                        z3="0.05633308"/>
                  <atom elementType="H"
                        id="a7"
                        x3="0.80422161"
                        y3="-1.50979751"
                        z3="0.92992161"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.76960449"
                        y3="-1.56499803"
                        z3="-0.88094154"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.35888902"
                        y3="1.63135919"
                        z3="1.23466423"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.42875713"
                        y3="1.54486826"
                        z3="1.26245595"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.4594204"
                        y3="0.35301182"
                        z3="2.18106329"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.55385262"
                        y3="0.2141396"
                        z3="-2.19456485"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.30987847"
                        y3="1.54433507"
                        z3="-1.36749889"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.47761577"
                        y3="1.46759054"
                        z3="-1.31186884"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.7210268"
                        y3="-1.55352966"
                        z3="0.97513685"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.65537174"
                        y3="-0.34129412"
                        z3="0.05170064"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.75194222"
                        y3="-1.61543445"
                        z3="-0.81736541"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">139.95749999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H11Br/c1-5(2,3)4-6/h4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,3,2,1/E:(1,2,3)/rA:17BrCCCCCHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000012415</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Apr-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">45</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C5H11Br)]</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="2.53804"
                        y3="0.06281"
                        z3="-0.05754"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.49098"
                        y3="0.01732"
                        z3="0.00144"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.7414"
                        y3="-0.9120"
                        z3="0.0063"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.50276"
                        y3="0.94129"
                        z3="1.2449"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.55391"
                        y3="0.8605"
                        z3="-1.29653"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.7247"
                        y3="-0.93747"
                        z3="0.05633"/>
                  <atom elementType="H"
                        id="a7"
                        x3="0.80422"
                        y3="-1.5098"
                        z3="0.92992"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.7696"
                        y3="-1.5650"
                        z3="-0.88094"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.35889"
                        y3="1.63136"
                        z3="1.23466"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.42876"
                        y3="1.54487"
                        z3="1.26246"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.45942"
                        y3="0.35301"
                        z3="2.18106"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.55385"
                        y3="0.21414"
                        z3="-2.19456"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.30988"
                        y3="1.54434"
                        z3="-1.3675"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.47762"
                        y3="1.46759"
                        z3="-1.31187"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.72103"
                        y3="-1.55353"
                        z3="0.97514"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.65537"
                        y3="-0.34129"
                        z3="0.0517"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.75194"
                        y3="-1.61543"
                        z3="-0.81737"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
               </bondArray>
               <formula concise="C 5 H 11 Br 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">139.95749999999998</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/C5H11Br/c1-5(2,3)4-6/h4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,3,2,1/E:(1,2,3)/rA:17BrCCCCCHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/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-17057.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=000012415-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000012415</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">79 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">3 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000076 0.000032 0.007609 0.002590</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.851074e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">234.5062847542</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">83</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">183</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">83</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">24</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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="2.538037"
                                 y3="0.062814"
                                 z3="-0.057537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.49098"
                                 y3="0.017317"
                                 z3="0.00144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.741404"
                                 y3="-0.912004"
                                 z3="0.006297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.502761"
                                 y3="0.941285"
                                 z3="1.244897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.553905"
                                 y3="0.860503"
                                 z3="-1.296533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.724702"
                                 y3="-0.937465"
                                 z3="0.056333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.804222"
                                 y3="-1.509798"
                                 z3="0.929922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.769604"
                                 y3="-1.564998"
                                 z3="-0.880942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.358889"
                                 y3="1.631359"
                                 z3="1.234664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.428757"
                                 y3="1.544868"
                                 z3="1.262456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.45942"
                                 y3="0.353012"
                                 z3="2.181063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.553853"
                                 y3="0.21414"
                                 z3="-2.194565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.309878"
                                 y3="1.544335"
                                 z3="-1.367499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.477616"
                                 y3="1.467591"
                                 z3="-1.311869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.721027"
                                 y3="-1.55353"
                                 z3="0.975137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.655372"
                                 y3="-0.341294"
                                 z3="0.051701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.751942"
                                 y3="-1.615434"
                                 z3="-0.817365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 11 Br 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">139.95749999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H11Br/c1-5(2,3)4-6/h4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,3,2,1/E:(1,2,3)/rA:17BrCCCCCHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 3.029933 0.000000 2.045051 1.543513 0.000000 3.422645 1.549207 2.552794 0.000000 3.425131 1.549082 2.552836 2.543228 0.000000 4.380008 1.560991 2.466745 2.536834 2.536474 0.000000 2.540531 2.207194 1.101992 2.795572 3.524193 2.736088 0.000000 2.540693 2.207123 1.101993 3.524139 2.794181 2.737489 1.812036 0.000000 2.979732 2.201874 2.850245 1.103969 2.798994 3.511221 3.187171 3.855019 0.000000 4.435574 2.191575 3.510521 1.105482 2.789650 2.775661 3.798389 4.370150 1.789953 0.000000 3.752372 2.205548 2.787804 1.106504 3.515700 2.789399 2.575307 3.816430 1.788707 1.789965 0.000000 3.761592 2.205704 2.791001 3.515857 1.106457 2.786328 3.818213 2.577300 3.821154 3.806217 4.378850 0.000000 2.979194 2.201625 2.847302 2.801547 1.103985 3.510861 3.853602 3.180572 2.604079 3.152700 3.821435 1.788711 0.000000 4.435337 2.191238 3.510567 2.786466 1.105456 2.778007 4.370041 3.798986 3.143947 2.575948 3.805205 1.789869 1.790005 0.000000 4.671039 2.220059 2.722824 2.789452 3.514287 1.106233 2.526032 3.106188 3.812732 3.125387 2.584727 3.812344 4.382840 3.796948 0.000000 5.210253 2.194475 3.444686 2.775331 2.770959 1.105255 3.755724 3.754695 3.791640 2.555018 3.136630 3.125796 3.789780 2.553135 1.787526 0.000000 4.668809 2.219537 2.718457 3.514284 2.791981 1.106224 3.098087 2.522852 4.382704 3.797053 3.812606 2.584461 3.812858 3.134459 1.793837 1.787427 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C5H11Br</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="1.672382"
                                 y3="0.004176"
                                 z3="0.000067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.357458"
                                 y3="-0.019582"
                                 z3="0.00004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.146967"
                                 y3="0.93809"
                                 z3="-0.002834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.372574"
                                 y3="-0.909748"
                                 z3="-1.267799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.375557"
                                 y3="-0.89866"
                                 z3="1.275403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.613518"
                                 y3="0.907229"
                                 z3="-0.005191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-0.116004"
                                 y3="1.561848"
                                 z3="-0.910773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.116252"
                                 y3="1.567433"
                                 z3="0.901254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.495344"
                                 y3="-1.579514"
                                 z3="-1.292872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.284701"
                                 y3="-1.534122"
                                 z3="-1.284244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.361108"
                                 y3="-0.295623"
                                 z3="-2.188163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.372614"
                                 y3="-0.276893"
                                 z3="2.190631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.495144"
                                 y3="-1.563774"
                                 z3="1.31116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.284673"
                                 y3="-1.52737"
                                 z3="1.291695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.641994"
                                 y3="1.547734"
                                 z3="-0.906686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.530049"
                                 y3="0.289555"
                                 z3="0.000835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.639055"
                                 y3="1.560599"
                                 z3="0.887102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 11 Br 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">139.95749999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H11Br/c1-5(2,3)4-6/h4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,3,2,1/E:(1,2,3)/rA:17BrCCCCCHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.2710318 1.0905261 1.0874452</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= 1653 NPrTT= 7770 LenC2= 1649 LenP2D= 6280.</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= 83 RedAO= T EigKep= 5.52D-03 NBF= 83</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83</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= 83 83 83 83 83 MxSgAt= 17 MxSgA2= 17.</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">-210.045150964570</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-210.089408972598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044258008027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-210.225362690993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135953718396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-210.227183002834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001820311841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-210.229011497141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001828494306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-210.229044689388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033192247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-210.229048207992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003518605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-210.229048253997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-210.229048256640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-210.229048256875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-210.229048256885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-210.229048256886</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">-210.229048257</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">2.001553624255e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.503857952895e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.054950998529e+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=7024030.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       40387 IEndB=       40387 NGot=   939524096 MDV=   933405869</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   933405869 LenY=   933398539</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=   3486 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=    17.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     18 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=11111111111111111</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= 939523839 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=7020122.</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= 3486 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 0 Test12= 2.62D-15 1.85D-09 XBig12= 1.01D+02 5.28D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 52 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 1 Test12= 2.62D-15 1.85D-09 XBig12= 1.17D+01 1.12D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 2 Test12= 2.62D-15 1.85D-09 XBig12= 2.84D-02 4.77D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 3 Test12= 2.62D-15 1.85D-09 XBig12= 3.81D-06 3.11D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 4 Test12= 2.62D-15 1.85D-09 XBig12= 4.73D-10 3.40D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 5 Test12= 2.62D-15 1.85D-09 XBig12= 4.13D-14 3.31D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 224 with 54 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 69.10 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">89.185 -7.707 60.984 0.031 -0.007 57.120</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">140.565 -19.807 96.576 0.070 -0.027 85.423</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">PT287S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-22T09:56:07.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="24">-9.94831 -9.93088 -9.89618 -9.88532 -9.88531 -0.76748 -0.71717 -0.62571 -0.61963 -0.60945 -0.48726 -0.42049 -0.41317 -0.39805 -0.37176 -0.35837 -0.33238 -0.32343 -0.32338 -0.30469 -0.29270 -0.28766 -0.23579 -0.23361</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="59">-0.04928 0.04128 0.04602 0.05162 0.08834 0.10930 0.11151 0.12739 0.13089 0.14943 0.15658 0.16189 0.16555 0.17074 0.18362 0.18460 0.20970 0.22800 0.23595 0.25702 0.28062 0.28695 0.30372 0.32879 0.35474 0.35750 0.36162 0.38148 0.38945 0.40785 0.42303 0.45757 0.48272 0.49942 0.51141 0.51554 0.54250 0.71544 0.87402 0.94226 0.95712 0.97408 1.03575 1.04341 1.08317 1.11563 1.13715 1.13765 1.15316 1.21110 1.24136 1.26278 1.27296 6.55232 22.46201 22.59881 22.63045 22.63676 22.65392</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="17">Br C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="17">-0.062935 0.268406 -0.685176 -0.671645 -0.671443 -0.691684 0.275316 0.275219 0.238071 0.210276 0.207697 0.207564 0.237979 0.210305 0.214329 0.223594 0.214128</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="6">1 2 3 4 5 6</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="6">Br C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="6">-0.062935 0.268406 -0.134641 -0.015602 -0.015595 -0.039633</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.03230111e+00 2.74139424e-01 -8.67108211e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">8.91845505e+01 -7.70675359e+00 6.09842239e+01 3.09898438e-02 -7.24087240e-03 5.71199418e+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">-12.4939 -5.5582 -0.0005 -0.0004 -0.0003 17.5447 87.4481 167.6612 178.6173</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="45">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="45">87.3581 167.6515 178.5509 239.1751 245.3753 271.6022 322.2601 372.4711 400.3749 438.7027 625.0181 732.2246 851.0385 899.7274 930.7163 934.9581 948.5449 1014.2003 1020.5171 1106.2088 1185.3744 1247.8305 1262.3714 1278.8448 1375.2189 1380.1276 1402.0723 1436.3730 1455.9297 1463.3992 1465.5229 1482.0102 1482.1200 1496.2930 2972.0782 2976.5791 2981.0687 3038.9396 3067.6713 3071.5285 3072.8423 3079.0357 3085.6952 3090.4714 3125.7632</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="45">2.2098 4.4003 1.1197 1.1881 1.0514 2.3031 2.1112 2.3499 2.0274 2.3575 4.7211 3.7808 1.5002 2.1958 1.5805 1.6120 1.2046 1.4305 1.3079 1.1818 1.8687 1.6015 2.4060 2.3590 1.1885 1.2076 1.1879 1.1084 1.0478 1.0485 1.0456 1.0562 1.0573 1.0641 1.0346 1.0354 1.0363 1.0563 1.1003 1.0999 1.0994 1.0986 1.0996 1.0988 1.1106</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="45">0.0099 0.0729 0.0210 0.0400 0.0373 0.1001 0.1292 0.1921 0.1915 0.2673 1.0866 1.1943 0.6402 1.0473 0.8067 0.8302 0.6386 0.8669 0.8025 0.8520 1.5471 1.4693 2.2590 2.2731 1.3243 1.3552 1.3759 1.3473 1.3087 1.3229 1.3231 1.3668 1.3684 1.4036 5.3843 5.4050 5.4262 5.7476 6.1007 6.1140 6.1164 6.1366 6.1686 6.1832 6.3934</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="45">0.7737 1.4448 0.0270 0.1776 0.0806 1.3739 0.1091 0.1384 0.6558 2.1870 38.0489 3.9414 4.7381 28.4533 3.5563 1.5955 0.0009 0.6591 0.8523 4.4792 20.1477 12.1395 24.2694 3.8674 20.6347 27.6714 15.4554 2.4772 0.2041 0.9513 0.0415 18.3998 13.1223 26.9906 31.1030 43.3873 13.9533 19.1133 1.9892 47.9242 7.6041 78.0775 3.7470 46.5982 14.9515</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="17">35 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2295">0.00 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 -0.20 -0.13 0.00 -0.06 0.13 0.00 -0.06 0.00 0.00 0.09 0.03 -0.16 -0.31 -0.03 0.16 -0.31 -0.04 0.13 -0.24 -0.05 -0.13 0.12 -0.41 0.01 -0.06 0.42 -0.01 -0.06 0.04 -0.13 -0.24 0.04 0.13 0.13 -0.02 0.12 0.17 0.00 0.00 0.02 0.02 -0.12 0.17 0.11 0.05 0.00 -0.10 -0.08 0.00 -0.03 -0.16 0.00 -0.25 -0.09 0.01 -0.25 -0.09 -0.01 0.02 0.10 0.00 -0.05 -0.15 0.01 -0.05 -0.15 0.00 -0.33 -0.20 0.00 -0.32 0.01 0.05 -0.20 -0.11 0.00 -0.19 -0.11 0.00 -0.33 -0.21 0.00 -0.33 0.02 -0.05 0.12 0.11 0.00 -0.07 0.24 -0.01 0.12 0.11 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.04 0.05 -0.01 0.03 -0.04 0.01 0.02 0.00 0.00 -0.03 0.00 0.02 0.06 0.00 -0.02 0.06 0.19 0.18 -0.07 0.18 -0.21 0.14 -0.20 -0.01 0.02 0.22 0.01 0.02 -0.19 -0.19 -0.08 -0.19 0.22 0.14 0.23 0.28 0.16 0.00 0.00 -0.47 -0.23 -0.28 0.16 -0.03 0.01 0.00 0.03 -0.02 0.00 0.01 -0.01 0.01 0.03 -0.03 0.01 0.03 -0.04 -0.01 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            </propertyList>
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                        <array dataType="xsd:double" id="a1.22" size="3">-0.000070639 0.000047529 -0.000004163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000005883 -0.000076373 0.000010525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000010172 -0.000076170 -0.000008456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000010983 -0.000008602 -0.000020228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000021048 0.000029909 -0.000005436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000009597 0.000009615 0.000011742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001571 -0.000026128 -0.000019697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000003433 0.000012037 0.000017168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000021902 0.000047488 -0.000016615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000036994 -0.000008939 0.000007740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000025144 0.000000773 0.000006371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000010883 -0.000039431 -0.000016160</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.49098"
                        y3="0.017317"
                        z3="0.00144"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.741404"
                        y3="-0.912004"
                        z3="0.006297"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.502761"
                        y3="0.941285"
                        z3="1.244897"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.553905"
                        y3="0.860503"
                        z3="-1.296533"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.724702"
                        y3="-0.937465"
                        z3="0.056333"/>
                  <atom elementType="H"
                        id="a7"
                        x3="0.804222"
                        y3="-1.509798"
                        z3="0.929922"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.769604"
                        y3="-1.564998"
                        z3="-0.880942"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.358889"
                        y3="1.631359"
                        z3="1.234664"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.428757"
                        y3="1.544868"
                        z3="1.262456"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.45942"
                        y3="0.353012"
                        z3="2.181063"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.553853"
                        y3="0.21414"
                        z3="-2.194565"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.309878"
                        y3="1.544335"
                        z3="-1.367499"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.477616"
                        y3="1.467591"
                        z3="-1.311869"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.721027"
                        y3="-1.55353"
                        z3="0.975137"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.655372"
                        y3="-0.341294"
                        z3="0.051701"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.751942"
                        y3="-1.615434"
                        z3="-0.817365"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">139.95749999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H11Br/c1-5(2,3)4-6/h4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,3,2,1/E:(1,2,3)/rA:17BrCCCCCHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
