<?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-KIMIK2078</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000257931</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-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-3.41623"
                        y3="-4.31583"
                        z3="0.83968"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-3.48934"
                        y3="4.23608"
                        z3="0.72361"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.00879"
                        y3="-0.04313"
                        z3="-2.27998"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.70583"
                        y3="-0.02688"
                        z3="-0.88004"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.18088"
                        y3="-1.22308"
                        z3="-0.50771"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.20123"
                        y3="1.16362"
                        z3="-0.53997"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.43538"
                        y3="-0.76997"
                        z3="-0.00146"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.44797"
                        y3="0.70304"
                        z3="-0.02142"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.02897"
                        y3="-0.00587"
                        z3="-0.14758"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.10014"
                        y3="-2.57127"
                        z3="-0.61138"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.05678"
                        y3="2.51312"
                        z3="-0.68016"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.40526"
                        y3="-1.67387"
                        z3="0.40373"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.43328"
                        y3="1.60091"
                        z3="0.35924"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.03894"
                        y3="0.01349"
                        z3="1.25552"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.23579"
                        y3="-0.00581"
                        z3="-0.85799"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.88142"
                        y3="-3.49865"
                        z3="-0.20453"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.9406"
                        y3="3.4343"
                        z3="-0.29844"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.09917"
                        y3="-3.04222"
                        z3="0.29021"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.15054"
                        y3="2.97072"
                        z3="0.20868"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.25551"
                        y3="0.03265"
                        z3="1.94091"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.45058"
                        y3="0.01343"
                        z3="-0.16594"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.46215"
                        y3="0.03264"
                        z3="1.23174"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.05991"
                        y3="-2.91676"
                        z3="-0.99801"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.01062"
                        y3="2.86432"
                        z3="-1.07621"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.36573"
                        y3="-1.33923"
                        z3="0.79437"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.38805"
                        y3="1.26063"
                        z3="0.75886"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.18082"
                        y3="-0.05812"
                        z3="-2.80943"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.09982"
                        y3="0.01354"
                        z3="1.80859"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.22005"
                        y3="-0.02075"
                        z3="-1.95091"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.6727"
                        y3="-4.56726"
                        z3="-0.28095"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.75013"
                        y3="4.50386"
                        z3="-0.40382"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.26421"
                        y3="0.04764"
                        z3="3.02958"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.38823"
                        y3="0.01332"
                        z3="-0.71933"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.40877"
                        y3="0.04752"
                        z3="1.76915"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
               </bondArray>
               <formula concise="C19H12Br2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">404.01069999999976</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/C19H12Br2O/c20-13-6-8-17-15(10-13)16-11-14(21)7-9-18(16)19(17,22)12-4-2-1-3-5-12/h1-11,22H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,14,15,16,17,10,11,12,13,9,18,19,7,8,5,6,4,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34BrBrOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s4;s5;s6;s7;s8;s9;s9;s10;s11;s1s12s16;s2s13s17;s14;s15;s20s21;s10;s11;s12;s13;s3;s14;s15;s16;s17;s20;s21;s22;/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-412.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=000257931.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000257931</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">79 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">78.9183361 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">18 19 4 27 5 6 9 7 10 8 11 8 12 13 14 15 16 23 17 24 18 25 19 26 20 28 21 29 18 30 19 31 22 32 22 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.9128 1.9128 1.4324 0.9829 1.5349 1.5348 1.5125 1.4267 1.3811 1.4267 1.3811 1.4732 1.3863 1.3863 1.4033 1.4004 1.4103 1.0909 1.4103 1.0909 1.4068 1.0895 1.4068 1.0895 1.3965 1.0899 1.3982 1.0931 1.3914 1.0915 1.3914 1.0915 1.3996 1.0888 1.3979 1.0888 1.0886</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">4 3 3 3 5 5 6 4 4 7 4 4 8 5 5 8 6 6 7 4 4 14 5 5 16 6 6 17 7 7 18 8 8 19 9 9 20 9 9 21 10 10 18 11 11 19 1 1 12 2 2 13 14 14 22 15 15 22 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">27 5 6 9 6 9 9 7 10 10 8 11 11 8 12 12 7 13 13 14 15 15 16 23 23 17 24 24 18 25 25 19 26 26 20 28 28 21 29 29 18 30 30 19 31 31 12 16 16 13 17 17 22 32 32 22 33 33 21 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">110.3926 110.5135 110.5081 106.7633 102.0839 113.499 113.511 110.2766 128.6856 121.0377 110.278 128.6838 121.0381 108.6792 120.7848 130.5349 108.678 120.7844 130.5366 119.3817 120.5454 120.0729 118.5969 120.9836 120.4194 118.5966 120.9832 120.4203 117.2843 121.4168 121.2989 117.2847 121.417 121.2983 119.8094 120.084 120.1066 119.844 119.6548 120.5012 119.7345 119.3736 120.8918 119.7344 119.3736 120.8918 118.338 119.1006 122.5615 118.3376 119.1009 122.5615 120.1574 119.8597 119.9829 120.1498 119.7787 120.0715 119.9666 119.9689 120.0645</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="97">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">27 27 27 3 3 6 6 9 9 3 3 5 5 9 9 3 3 5 5 6 6 4 4 10 10 4 4 7 7 4 4 11 11 4 4 8 8 5 5 12 12 5 5 8 8 6 6 7 7 4 4 15 15 4 4 14 14 5 5 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 28 28 9 9 29 29 10 10 30 30 11 11 31 31 14 14 32 32 15 15 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">5 6 9 7 10 7 10 7 10 8 11 8 11 8 11 14 15 14 15 14 15 8 12 8 12 16 23 16 23 7 13 7 13 17 24 17 24 6 13 6 13 18 25 18 25 19 26 19 26 20 28 20 28 21 29 21 29 18 30 18 30 19 31 19 31 1 16 1 16 2 17 2 17 22 32 22 32 22 33 22 33 1 12 1 12 2 13 2 13 21 34 21 34 20 34 20 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">56.0734 -56.1731 179.9444 -118.184 61.7084 -0.6266 179.2658 121.917 -58.1905 118.1853 -61.7019 0.6241 -179.2632 -121.9114 58.2014 179.9802 -0.0274 -58.0114 121.981 57.971 -122.0366 0.4183 -179.9202 -179.4837 0.1778 -179.9131 0.1568 -0.0308 -179.961 -0.4118 179.9283 179.4855 -0.1744 179.9061 -0.1599 0.0295 179.9635 -0.0041 179.6115 -179.6214 -0.0059 -0.1621 179.8338 179.4159 -0.5882 0.1577 -179.8409 -179.4183 0.583 179.9851 -0.0133 -0.0074 179.9942 -179.9849 0.0201 0.0074 -179.9875 -0.1213 -179.9973 179.8093 -0.0668 0.1219 179.9989 -179.8125 0.0645 -179.9638 0.0079 0.0403 -179.988 179.964 -0.0041 -0.0373 179.9945 0.003 -179.998 -179.9986 0.0004 -0.0031 179.9915 179.9918 -0.0136 -179.8925 0.136 -0.0183 -179.9898 179.8941 -0.1379 0.0191 179.987 0.0012 -179.9948 -179.9977 0.0062 -0.0012 179.9949 -179.9958 0.0003</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">204</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 11935 NPrTT= 60499 LenC2= 11006 LenP2D= 36011.</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= 246 RedAO= T EigKep= 2.68D-04 NBF= 246</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 5 out of a maximum of 204</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="96">0.00579 0.00646 0.01203 0.01262 0.01411 0.01476 0.01554 0.01689 0.01828 0.02041 0.02043 0.02067 0.02090 0.02092 0.02092 0.02098 0.02100 0.02100 0.02104 0.02108 0.02111 0.02115 0.02119 0.02142 0.02143 0.02179 0.02194 0.02203 0.02226 0.04925 0.07044 0.11538 0.12784 0.13878 0.15770 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16014 0.16406 0.17641 0.18991 0.21509 0.21992 0.22039 0.22345 0.22458 0.22504 0.23520 0.23692 0.24316 0.24617 0.24684 0.24997 0.25000 0.26353 0.27557 0.28548 0.31776 0.34126 0.34264 0.34642 0.34669 0.34711 0.34725 0.34817 0.34866 0.34942 0.34950 0.34966 0.35233 0.35720 0.36509 0.39244 0.41538 0.41553 0.41662 0.42135 0.43397 0.43514 0.45470 0.45736 0.45836 0.45916 0.45977 0.46989 0.47000 0.48014 0.48291 0.48618 0.50910</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.80678178D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00225159 0.00000215 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000114 0.00000021 0.00000021</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="195">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="195">3.71219 3.71214 2.79894 1.87328 2.91194 2.91205 2.90474 2.69000 2.64999 2.69004 2.65003 2.79929 2.66490 2.66491 2.67989 2.67248 2.68007 2.06841 2.68007 2.06841 2.66830 2.06661 2.66835 2.06665 2.66540 2.07271 2.67336 2.06498 2.67095 2.06621 2.67093 2.06623 2.67487 2.07063 2.66924 2.07106 2.07069 1.88505 1.94469 1.94527 1.85786 1.76765 1.97535 1.97527 1.93560 2.23910 2.10843 1.93552 2.23928 2.10834 1.89298 2.11007 2.28010 1.89302 2.11015 2.27998 2.08622 2.11268 2.08428 2.07913 2.10777 2.09628 2.07916 2.10795 2.09607 2.04909 2.12747 2.10662 2.04908 2.12749 2.10661 2.10102 2.09272 2.08944 2.09615 2.07553 2.11151 2.08120 2.10444 2.09754 2.08125 2.10440 2.09752 2.07097 2.07379 2.13843 2.07109 2.07371 2.13838 2.09725 2.09080 2.09514 2.10153 2.08723 2.09443 2.08614 2.09738 2.09967 0.98051 -0.98002 -3.14148 -2.07036 1.06005 -0.00014 3.13026 2.11975 -1.03303 2.07009 -1.06097 0.00029 -3.13078 -2.11966 1.03246 3.13867 -0.00364 -1.00247 2.13839 0.99596 -2.14636 -0.00005 3.13355 -3.13142 0.00218 -3.12770 0.01794 0.00173 -3.13583 -0.00033 -3.13409 3.13164 -0.00211 3.12840 -0.01727 -0.00174 3.13578 0.00023 3.13297 -3.13232 0.00041 -0.00340 3.13847 3.12820 -0.01312 0.00337 -3.13835 -3.12843 0.01303 3.14053 -0.00121 -0.00035 3.14109 -3.14063 0.00108 0.00024 -3.14124 -0.00423 3.14126 3.13335 -0.00435 0.00416 -3.14124 -3.13338 0.00440 3.14118 0.00082 -0.00069 -3.14105 -3.14140 -0.00087 0.00032 3.14085 0.00020 -3.14140 -3.14125 0.00034 0.00003 -3.14157 3.14150 -0.00010 -3.13735 0.00301 0.00036 3.14072 3.13762 -0.00291 -0.00017 -3.14070 0.00008 3.14159 -3.14152 -0.00001 -0.00019 3.14149 3.14141 -0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="195">-0.00001 -0.00001 0.00022 -0.00010 0.00000 -0.00001 -0.00007 0.00013 -0.00003 0.00014 -0.00003 -0.00003 -0.00004 -0.00004 0.00005 0.00005 0.00004 0.00000 0.00004 0.00000 0.00011 0.00001 0.00011 0.00001 0.00007 -0.00001 0.00005 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00005 0.00000 0.00001 0.00003 -0.00006 -0.00006 0.00004 0.00001 0.00002 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00008 0.00011 -0.00003 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00004 -0.00005 0.00002 0.00004 -0.00005 0.00002 0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00006 -0.00003 -0.00003 0.00006 -0.00003 -0.00003 0.00006 0.00000 -0.00007 0.00006 0.00000 -0.00007 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00005 0.00006 -0.00003 -0.00003 0.00003 0.00003 -0.00005 -0.00006 0.00003 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00004 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="195">0.00044 0.00044 0.00071 -0.00005 -0.00025 -0.00026 -0.00025 0.00007 -0.00008 0.00007 -0.00008 0.00006 0.00013 0.00013 -0.00004 -0.00003 0.00004 -0.00005 0.00004 -0.00005 0.00000 -0.00013 0.00000 -0.00013 0.00007 -0.00010 0.00000 -0.00002 0.00007 -0.00007 0.00007 -0.00007 -0.00011 -0.00006 -0.00005 -0.00007 -0.00006 0.00047 -0.00034 -0.00034 0.00002 0.00016 0.00023 0.00025 -0.00004 0.00004 -0.00001 -0.00004 0.00005 -0.00001 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00009 0.00008 0.00001 -0.00007 -0.00037 0.00044 -0.00007 -0.00037 0.00043 0.00006 -0.00018 0.00013 0.00006 -0.00018 0.00013 -0.00002 -0.00003 0.00005 -0.00002 0.00007 -0.00006 0.00019 0.00015 -0.00034 0.00019 0.00015 -0.00034 0.00029 -0.00010 -0.00019 0.00029 -0.00010 -0.00019 -0.00001 0.00008 -0.00006 0.00000 0.00004 -0.00004 0.00003 -0.00002 -0.00001 -0.00003 0.00018 0.00005 0.00120 0.00109 0.00075 0.00064 0.00126 0.00115 -0.00121 -0.00109 -0.00075 -0.00063 -0.00124 -0.00112 -0.00031 -0.00036 -0.00059 -0.00064 -0.00007 -0.00012 -0.00050 -0.00035 -0.00040 -0.00025 0.00032 -0.00018 0.00020 -0.00030 0.00050 0.00035 0.00039 0.00024 -0.00032 0.00019 -0.00019 0.00032 0.00000 0.00017 -0.00017 0.00001 0.00017 -0.00012 0.00035 0.00006 -0.00016 0.00012 -0.00035 -0.00007 -0.00004 -0.00006 0.00001 -0.00001 0.00004 0.00006 -0.00001 0.00001 -0.00007 -0.00024 0.00043 0.00025 0.00007 0.00024 -0.00043 -0.00026 -0.00010 -0.00004 0.00018 0.00024 0.00010 0.00004 -0.00018 -0.00024 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00005 -0.00001 0.00022 0.00016 -0.00006 0.00000 -0.00023 -0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="195">-0.00036 -0.00036 0.00053 -0.00017 0.00005 -0.00001 -0.00026 0.00028 0.00006 0.00028 0.00006 -0.00010 -0.00013 -0.00013 0.00013 0.00013 -0.00004 0.00003 -0.00003 0.00003 0.00017 0.00013 0.00017 0.00013 0.00011 0.00005 0.00010 -0.00003 -0.00002 0.00012 -0.00003 0.00012 0.00007 0.00005 0.00014 0.00004 0.00007 -0.00055 -0.00079 -0.00079 -0.00008 0.00005 0.00073 0.00085 -0.00004 0.00008 -0.00004 -0.00002 0.00007 -0.00005 0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00002 -0.00033 0.00040 -0.00007 0.00000 -0.00012 0.00011 0.00001 -0.00012 0.00011 0.00006 -0.00023 0.00017 0.00006 -0.00023 0.00017 0.00005 -0.00008 0.00004 0.00006 0.00003 -0.00009 0.00007 -0.00007 0.00000 0.00007 -0.00008 0.00000 0.00011 -0.00005 -0.00006 0.00011 -0.00005 -0.00007 -0.00003 0.00004 0.00000 -0.00006 0.00009 -0.00003 0.00005 -0.00002 -0.00003 -0.00033 0.00054 0.00003 0.00124 0.00127 0.00000 0.00003 0.00140 0.00144 -0.00125 -0.00124 -0.00001 0.00000 -0.00133 -0.00132 -0.00143 -0.00166 -0.00203 -0.00226 -0.00092 -0.00115 0.00001 0.00005 -0.00002 0.00002 -0.00018 0.00033 -0.00014 0.00037 0.00002 -0.00002 0.00001 -0.00003 0.00014 -0.00037 0.00015 -0.00036 -0.00002 0.00002 -0.00007 -0.00002 0.00007 0.00023 0.00012 0.00028 -0.00007 -0.00023 -0.00012 -0.00028 -0.00021 -0.00026 0.00002 -0.00004 0.00019 0.00026 -0.00003 0.00003 0.00016 0.00041 -0.00034 -0.00010 -0.00018 -0.00041 0.00033 0.00010 0.00008 -0.00004 -0.00008 -0.00020 -0.00006 0.00004 0.00009 0.00020 0.00001 -0.00001 0.00006 0.00004 0.00003 0.00003 -0.00003 -0.00003 -0.00019 -0.00007 -0.00044 -0.00032 0.00019 0.00008 0.00042 0.00031 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="195">0.00008 0.00007 0.00124 -0.00022 -0.00020 -0.00027 -0.00051 0.00034 -0.00002 0.00035 -0.00002 -0.00003 0.00000 0.00000 0.00009 0.00010 0.00001 -0.00002 0.00001 -0.00002 0.00016 0.00000 0.00017 0.00000 0.00018 -0.00005 0.00010 -0.00006 0.00005 0.00005 0.00005 0.00005 -0.00004 -0.00002 0.00009 -0.00003 0.00001 -0.00008 -0.00114 -0.00112 -0.00006 0.00020 0.00095 0.00110 -0.00007 0.00012 -0.00005 -0.00006 0.00011 -0.00005 -0.00004 -0.00002 0.00006 -0.00003 -0.00002 0.00005 -0.00042 0.00048 -0.00005 -0.00006 -0.00048 0.00055 -0.00006 -0.00049 0.00055 0.00012 -0.00041 0.00029 0.00012 -0.00042 0.00030 0.00003 -0.00011 0.00008 0.00005 0.00010 -0.00015 0.00026 0.00008 -0.00034 0.00026 0.00008 -0.00034 0.00040 -0.00015 -0.00025 0.00040 -0.00015 -0.00025 -0.00004 0.00011 -0.00007 -0.00005 0.00012 -0.00007 0.00008 -0.00004 -0.00003 -0.00035 0.00072 0.00008 0.00244 0.00236 0.00075 0.00067 0.00266 0.00259 -0.00246 -0.00233 -0.00076 -0.00063 -0.00258 -0.00244 -0.00175 -0.00202 -0.00262 -0.00289 -0.00099 -0.00126 -0.00048 -0.00030 -0.00042 -0.00023 0.00014 0.00015 0.00006 0.00007 0.00052 0.00033 0.00040 0.00021 -0.00018 -0.00018 -0.00003 -0.00004 -0.00002 0.00019 -0.00023 -0.00002 0.00024 0.00011 0.00047 0.00034 -0.00023 -0.00011 -0.00047 -0.00035 -0.00025 -0.00032 0.00002 -0.00005 0.00023 0.00031 -0.00005 0.00004 0.00009 0.00017 0.00008 0.00016 -0.00011 -0.00017 -0.00010 -0.00016 -0.00002 -0.00008 0.00010 0.00004 0.00004 0.00008 -0.00008 -0.00004 0.00000 -0.00002 0.00008 0.00006 0.00004 0.00004 -0.00004 -0.00004 -0.00015 -0.00009 -0.00022 -0.00016 0.00013 0.00009 0.00019 0.00014 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="195">3.71227 3.71221 2.80019 1.87306 2.91173 2.91178 2.90423 2.69034 2.64997 2.69039 2.65001 2.79926 2.66490 2.66491 2.67999 2.67258 2.68008 2.06839 2.68008 2.06839 2.66846 2.06661 2.66852 2.06665 2.66558 2.07266 2.67345 2.06492 2.67099 2.06626 2.67098 2.06628 2.67484 2.07062 2.66933 2.07103 2.07070 1.88497 1.94356 1.94415 1.85780 1.76785 1.97630 1.97637 1.93553 2.23922 2.10839 1.93546 2.23939 2.10828 1.89294 2.11005 2.28016 1.89299 2.11013 2.28003 2.08580 2.11316 2.08423 2.07906 2.10729 2.09682 2.07910 2.10747 2.09661 2.04921 2.12706 2.10691 2.04920 2.12708 2.10690 2.10105 2.09261 2.08952 2.09620 2.07563 2.11136 2.08147 2.10451 2.09720 2.08152 2.10448 2.09718 2.07137 2.07364 2.13818 2.07149 2.07356 2.13813 2.09721 2.09091 2.09507 2.10147 2.08735 2.09436 2.08621 2.09734 2.09964 0.98016 -0.97930 -3.14139 -2.06792 1.06241 0.00061 3.13093 2.12242 -1.03044 2.06763 -1.06330 -0.00047 -3.13141 -2.12224 1.03002 3.13693 -0.00567 -1.00509 2.13550 0.99498 -2.14762 -0.00053 3.13325 -3.13183 0.00195 -3.12756 0.01809 0.00178 -3.13576 0.00019 -3.13376 3.13205 -0.00190 3.12822 -0.01745 -0.00178 3.13574 0.00021 3.13316 -3.13255 0.00040 -0.00317 3.13858 3.12866 -0.01277 0.00314 -3.13846 -3.12890 0.01268 3.14028 -0.00153 -0.00033 3.14104 -3.14040 0.00139 0.00019 -3.14120 -0.00414 3.14143 3.13343 -0.00419 0.00405 -3.14141 -3.13349 0.00423 3.14116 0.00074 -0.00058 -3.14100 -3.14136 -0.00079 0.00024 3.14081 0.00020 -3.14141 -3.14117 0.00040 0.00007 -3.14153 3.14146 -0.00014 -3.13750 0.00292 0.00014 3.14056 3.13775 -0.00282 0.00001 -3.14056 0.00007 3.14156 -3.14150 -0.00001 -0.00020 3.14149 3.14140 -0.00009</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">0.000221 0.000036 0.007870 0.002251</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">-9.354508e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">18 19 4 27 5 6 9 7 10 8 11 8 12 13 14 15 16 23 17 24 18 25 19 26 20 28 21 29 18 30 19 31 22 32 22 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.9644 1.9644 1.4811 0.9913 1.5409 1.541 1.5371 1.4235 1.4023 1.4235 1.4023 1.4813 1.4102 1.4102 1.4181 1.4142 1.4182 1.0946 1.4182 1.0946 1.412 1.0936 1.412 1.0936 1.4105 1.0968 1.4147 1.0927 1.4134 1.0934 1.4134 1.0934 1.4155 1.0957 1.4125 1.096 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">4 3 3 3 5 5 6 4 4 7 4 4 8 5 5 8 6 6 7 4 4 14 5 5 16 6 6 17 7 7 18 8 8 19 9 9 20 9 9 21 10 10 18 11 11 19 1 1 12 2 2 13 14 14 22 15 15 22 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">27 5 6 9 6 9 9 7 10 10 8 11 11 8 12 12 7 13 13 14 15 15 16 23 23 17 24 24 18 25 25 19 26 26 20 28 28 21 29 29 18 30 30 19 31 31 12 16 16 13 17 17 22 32 32 22 33 33 21 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">108.0056 111.4228 111.4558 106.4477 101.2789 113.1792 113.1747 110.9019 128.2907 120.8043 110.8973 128.3013 120.7987 108.4597 120.8982 130.6401 108.4623 120.9026 130.6333 119.5315 121.0479 119.4206 119.1252 120.7666 120.1078 119.127 120.7769 120.0957 117.4045 121.8953 120.7002 117.4038 121.8964 120.6998 120.3797 119.9041 119.7162 120.1006 118.919 120.9804 119.2441 120.5753 120.1803 119.247 120.5735 120.1791 118.6577 118.8192 122.5231 118.6649 118.8147 122.5204 120.1636 119.7937 120.0426 120.4086 119.5895 120.0019 119.5268 120.171 120.3022</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="96">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">27 27 27 3 3 6 6 9 9 3 3 5 5 9 9 3 3 5 5 6 6 4 4 10 10 4 4 7 7 4 4 11 11 4 4 8 8 5 5 12 12 5 5 8 8 6 6 7 7 4 4 15 15 4 4 14 14 5 5 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 28 28 9 9 29 29 10 10 30 30 11 11 31 31 14 14 32 32 15 15 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">5 6 9 7 10 7 10 7 10 8 11 8 11 8 11 14 15 14 15 14 15 8 12 8 12 16 23 16 23 7 13 7 13 17 24 17 24 6 13 6 13 18 25 18 25 19 26 19 26 20 28 20 28 21 29 21 29 18 30 18 30 19 31 19 31 1 16 1 16 2 17 2 17 22 32 22 32 22 33 22 33 1 12 1 12 2 13 2 13 21 34 21 34 20 34 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">56.1793 -56.1511 -179.9933 -118.6227 60.7361 -0.0079 179.3509 121.4529 -59.1882 118.6075 -60.7893 0.0164 -179.3803 -121.4476 59.1557 179.8327 -0.2088 -57.4376 122.5209 57.0644 -122.9771 -0.0027 179.5393 -179.4169 0.1252 -179.2038 1.0277 0.0989 -179.6696 -0.019 -179.57 179.4298 -0.1212 179.244 -0.9893 -0.0999 179.6668 0.0135 179.5058 -179.4687 0.0237 -0.195 179.821 179.2325 -0.7515 0.193 -179.8145 -179.2458 0.7468 179.939 -0.0695 -0.0202 179.9713 -179.9449 0.0619 0.0137 -179.9796 -0.2423 179.9808 179.5277 -0.2492 0.2385 -179.9799 -179.5297 0.2519 179.9764 0.047 -0.0393 -179.9687 -179.989 -0.05 0.0184 179.9574 0.0112 -179.9888 -179.9803 0.0196 0.0018 -179.9988 179.9949 -0.0056 -179.7569 0.1724 0.0209 179.9502 179.7724 -0.1665 -0.01 -179.9489 0.0044 179.9996 -179.9956 -0.0003 -0.0109 179.9939 179.9897</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.41623"
                                 y3="-4.315835"
                                 z3="0.839681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-3.489343"
                                 y3="4.236076"
                                 z3="0.723612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.008793"
                                 y3="-0.04313"
                                 z3="-2.279982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.705825"
                                 y3="-0.026877"
                                 z3="-0.880041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.18088"
                                 y3="-1.223079"
                                 z3="-0.507708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.201234"
                                 y3="1.163618"
                                 z3="-0.53997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.435376"
                                 y3="-0.76997"
                                 z3="-0.001455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.44797"
                                 y3="0.703039"
                                 z3="-0.021417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.028966"
                                 y3="-0.005871"
                                 z3="-0.147579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.100137"
                                 y3="-2.571271"
                                 z3="-0.611375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.05678"
                                 y3="2.513121"
                                 z3="-0.680159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.405259"
                                 y3="-1.673873"
                                 z3="0.403727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.433276"
                                 y3="1.600907"
                                 z3="0.359239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.038941"
                                 y3="0.013487"
                                 z3="1.255523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.235795"
                                 y3="-0.005809"
                                 z3="-0.857985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.881421"
                                 y3="-3.498654"
                                 z3="-0.204534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.940598"
                                 y3="3.434304"
                                 z3="-0.298436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.099171"
                                 y3="-3.042219"
                                 z3="0.290209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.150536"
                                 y3="2.970715"
                                 z3="0.208681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.255508"
                                 y3="0.032649"
                                 z3="1.940905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.450584"
                                 y3="0.013429"
                                 z3="-0.165938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.462148"
                                 y3="0.032635"
                                 z3="1.231735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.05991"
                                 y3="-2.916755"
                                 z3="-0.998014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.010621"
                                 y3="2.86432"
                                 z3="-1.076215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.365725"
                                 y3="-1.339228"
                                 z3="0.794372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.388054"
                                 y3="1.260628"
                                 z3="0.758859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.180824"
                                 y3="-0.058124"
                                 z3="-2.809433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.099816"
                                 y3="0.013537"
                                 z3="1.808588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.220046"
                                 y3="-0.020746"
                                 z3="-1.950914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.672701"
                                 y3="-4.567263"
                                 z3="-0.280949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.750129"
                                 y3="4.50386"
                                 z3="-0.403819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.264205"
                                 y3="0.047644"
                                 z3="3.029576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.388235"
                                 y3="0.013317"
                                 z3="-0.719329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.408769"
                                 y3="0.047516"
                                 z3="1.769147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                        </bondArray>
                        <formula concise="C19H12Br2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">404.01069999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H12Br2O/c20-13-6-8-17-15(10-13)16-11-14(21)7-9-18(16)19(17,22)12-4-2-1-3-5-12/h1-11,22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,14,15,16,17,10,11,12,13,9,18,19,7,8,5,6,4,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34BrBrOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s4;s5;s6;s7;s8;s9;s9;s10;s11;s1s12s16;s2s13s17;s14;s15;s20s21;s10;s11;s12;s13;s3;s14;s15;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 8.553011 0.000000 6.897038 6.896840 0.000000 6.192249 6.192246 1.432441 0.000000 4.674194 6.501111 2.438966 1.534854 0.000000 6.501080 4.674216 2.438862 1.534823 2.387002 0.000000 4.147825 5.459395 3.419641 2.430811 1.426660 2.356240 0.000000 5.459362 4.147846 3.419586 2.430812 2.356253 1.426668 1.473198 0.000000 7.014316 7.014615 2.364167 1.512496 2.548472 2.548621 3.550615 3.550712 0.000000 4.184962 7.810668 3.162499 2.629255 1.381064 3.747708 2.444277 3.669577 3.242956 0.000000 7.810656 4.184989 3.162306 2.629221 3.747721 1.381080 3.669585 2.444302 3.243221 5.085042 0.000000 2.862181 6.017064 4.638682 3.746932 2.445770 3.714787 1.386321 2.597472 4.769541 2.848291 4.976682 0.000000 6.017047 2.862195 4.638554 3.746926 3.714806 2.445774 2.597492 1.386324 4.769717 4.976680 2.848309 3.275202 0.000000 6.976736 6.976755 3.682962 2.517829 3.092844 3.092730 3.776861 3.776851 1.403271 3.731654 3.731487 4.829457 4.829488 0.000000 8.106037 8.106943 2.642538 2.530154 3.643914 3.644429 4.810138 4.810402 1.400397 4.058912 4.059897 6.016298 6.016771 2.428940 0.000000 2.860669 8.215154 4.452083 3.876712 2.400190 4.723553 2.791742 4.243670 4.546771 1.410324 6.103104 2.453954 5.360188 4.795353 5.438606 0.000000 8.215152 2.860685 4.451876 3.876693 4.723577 2.400211 4.243692 2.791769 4.547073 6.103113 1.410338 5.360199 2.453970 4.795251 5.439644 6.933846 0.000000 1.912763 7.422533 5.025919 4.281329 2.761482 4.688329 2.385122 3.814201 5.143207 2.423139 6.037511 1.406751 4.655643 5.233846 6.244998 1.391409 6.605615 0.000000 7.422530 1.912772 5.025740 4.281317 4.688354 2.761495 3.814228 2.385141 5.143464 6.037518 2.423153 4.655655 1.406764 5.233812 6.245801 6.605614 1.391414 6.013706 0.000000 8.039533 8.040125 4.782192 3.802915 4.402422 4.402601 5.140170 5.140315 2.422324 4.821919 4.822300 6.108962 6.109285 1.396478 2.799224 5.846981 5.847496 6.391572 6.392038 0.000000 9.035517 9.036841 4.039592 3.812452 4.805852 4.806480 5.940143 5.940487 2.421764 5.079909 5.081181 7.083367 7.084026 2.799388 1.398217 6.384864 6.386297 7.241847 7.242974 2.422264 0.000000 9.007316 9.008513 4.925805 4.309652 5.114703 5.115192 6.078299 6.078596 2.797207 5.404121 5.405129 7.124538 7.125138 2.423399 2.423293 6.564038 6.565245 7.306990 7.307978 1.399608 1.397853 0.000000 5.036902 8.650011 3.147026 2.913879 2.156038 4.295315 3.439225 4.510667 3.183639 1.090877 5.530900 3.939166 5.869732 3.824036 3.636989 2.176461 6.695326 3.413950 6.813617 4.707109 4.557960 5.024530 0.000000 8.649988 5.036940 3.146796 2.913830 4.295312 2.156047 4.510662 3.439245 3.183926 5.530887 1.090878 5.869724 3.939184 3.823832 3.638223 6.695303 2.176483 6.813598 3.413970 4.707536 4.559554 5.025745 5.781814 0.000000 2.977380 5.577123 5.501630 4.593848 3.442694 4.249554 2.164172 2.917902 5.636293 3.937798 5.359886 1.089535 3.114995 5.590430 6.934577 3.439869 5.464621 2.181403 4.516119 6.858375 7.990404 7.959202 5.028666 6.349907 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1684528 0.1262043 0.0785156</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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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  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="246">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="246">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="246">1.21304 0.79115 1.16519 1.18328 1.32334 0.35858 0.36674 0.51694 0.01759 0.02147 0.01924 1.21304 0.79115 1.15825 1.18579 1.32775 0.35276 0.36885 0.52066 0.01730 0.02158 0.01943 1.13228 0.85945 0.94058 0.91458 1.13138 1.35640 0.97459 0.34808 0.54943 0.23977 1.17435 0.81353 0.73131 0.64795 0.92502 0.89154 0.74390 0.12849 0.06692 0.03623 1.17434 0.81362 0.75245 0.39298 0.88188 0.92836 0.79840 -0.11600 -0.08456 0.20022 1.17434 0.81362 0.75245 0.39299 0.88139 0.92860 0.79865 -0.11482 -0.08601 0.20017 1.17432 0.81366 0.75466 0.43876 0.91166 0.91365 0.79993 -0.09590 -0.03452 0.17141 1.17432 0.81366 0.75466 0.43876 0.91200 0.91353 0.79972 -0.09730 -0.03433 0.17260 1.17434 0.81386 0.75223 0.40496 0.89936 0.78559 0.92633 -0.19411 0.22911 -0.20747 1.17433 0.81393 0.75201 0.55956 0.92414 0.93073 0.78130 0.21472 0.04864 0.21563 1.17433 0.81393 0.75201 0.55959 0.92358 0.93065 0.78192 0.21295 0.04917 0.21687 1.17429 0.81392 0.74847 0.54819 0.93305 0.90648 0.80842 0.19080 -0.00918 0.21149 1.17429 0.81392 0.74847 0.54818 0.93295 0.90648 0.80850 0.18829 -0.00818 0.21301 1.17434 0.81397 0.75110 0.54106 0.94463 0.76650 0.92426 0.14950 0.22735 0.09238 1.17435 0.81401 0.75101 0.55381 0.91423 0.75186 0.96498 0.01835 0.23312 0.24071 1.17436 0.81406 0.75444 0.51596 0.88297 0.95470 0.79110 -0.04648 0.16361 0.17597 1.17436 0.81406 0.75444 0.51598 0.88293 0.95461 0.79123 -0.04785 0.16423 0.17673 1.17447 0.81394 0.74698 0.67599 0.85539 0.87398 0.82692 0.03604 0.01483 0.23340 1.17447 0.81394 0.74698 0.67600 0.85259 0.87492 0.82876 0.03404 0.01561 0.23463 1.17438 0.81410 0.75549 0.51341 0.92079 0.75698 0.94553 -0.04747 0.24599 0.15441 1.17438 0.81411 0.75447 0.51626 0.94036 0.75508 0.92700 0.11972 0.24792 -0.02820 1.17439 0.81413 0.75538 0.52640 0.93736 0.75723 0.92575 0.10434 0.24309 0.01224 0.51415 0.21198 0.51415 0.21199 0.51449 0.21918 0.51449 0.21919 0.48726 0.15568 0.51880 0.23691 0.51149 0.19671 0.51324 0.23317 0.51324 0.23316 0.51922 0.24979 0.51954 0.24929 0.51935 0.24850</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.2982 0.0008 -0.6361</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4457</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-142.5986 -148.4090 -141.7888</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0411 1.7118 0.1228</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.6669 -4.1436 2.4767 0.0411 1.7118 0.1228</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">229.7956 10.3442 -47.9953 93.0722 3.3486 -0.2722 71.0268 3.9143 -35.9328 -0.0259</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5447.5543 -5639.4977 -820.3677 3.3015 130.8196 -9.1417 32.3286 214.4716 38.8402 -2060.0587 -1076.9546 -1156.6611 14.0432 24.2356 1.5291</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="-3.463796"
                                 y3="-4.385351"
                                 z3="0.862265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-3.53883"
                                 y3="4.304061"
                                 z3="0.747767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.023985"
                                 y3="-0.04406"
                                 z3="-2.350235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.700771"
                                 y3="-0.02698"
                                 z3="-0.904895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.191136"
                                 y3="-1.221031"
                                 z3="-0.513477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.211858"
                                 y3="1.161512"
                                 z3="-0.545398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.441596"
                                 y3="-0.774251"
                                 z3="-0.000597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.454405"
                                 y3="0.706883"
                                 z3="-0.020258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.044432"
                                 y3="-0.005238"
                                 z3="-0.158677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.0928"
                                 y3="-2.59002"
                                 z3="-0.621825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.048285"
                                 y3="2.531916"
                                 z3="-0.68985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.425249"
                                 y3="-1.695846"
                                 z3="0.413855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.453879"
                                 y3="1.621889"
                                 z3="0.370265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.056256"
                                 y3="0.017936"
                                 z3="1.259222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.270408"
                                 y3="-0.008845"
                                 z3="-0.863646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.885762"
                                 y3="-3.532302"
                                 z3="-0.214513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.946424"
                                 y3="3.467506"
                                 z3="-0.306957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.120169"
                                 y3="-3.069369"
                                 z3="0.295039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.172644"
                                 y3="2.996909"
                                 z3="0.215163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.278939"
                                 y3="0.036813"
                                 z3="1.96215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.49552"
                                 y3="0.010254"
                                 z3="-0.156501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.505569"
                                 y3="0.032993"
                                 z3="1.255782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.056574"
                                 y3="-2.932847"
                                 z3="-1.011263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.005894"
                                 y3="2.881231"
                                 z3="-1.088619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.390132"
                                 y3="-1.370705"
                                 z3="0.812913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.412938"
                                 y3="1.290713"
                                 z3="0.778357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.170857"
                                 y3="-0.058177"
                                 z3="-2.854859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.110064"
                                 y3="0.02137"
                                 z3="1.813974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.25173"
                                 y3="-0.02642"
                                 z3="-1.956083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.689543"
                                 y3="-4.605364"
                                 z3="-0.28897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.768795"
                                 y3="4.541474"
                                 z3="-0.409741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.27687"
                                 y3="0.054466"
                                 z3="3.057738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.440686"
                                 y3="0.007313"
                                 z3="-0.711274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.455516"
                                 y3="0.047663"
                                 z3="1.801752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                        </bondArray>
                        <formula concise="C19H12Br2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">404.01069999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H12Br2O/c20-13-6-8-17-15(10-13)16-11-14(21)7-9-18(16)19(17,22)12-4-2-1-3-5-12/h1-11,22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,14,15,16,17,10,11,12,13,9,18,19,7,8,5,6,4,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34BrBrOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s4;s5;s6;s7;s8;s9;s9;s10;s11;s1s12s16;s2s13s17;s14;s15;s20s21;s10;s11;s12;s13;s3;s14;s15;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 8.690490 0.000000 7.021904 7.023038 0.000000 6.281868 6.281992 1.481138 0.000000 4.755616 6.582130 2.497091 1.540930 0.000000 6.582120 4.755695 2.497629 1.540988 2.382847 0.000000 4.227749 5.545060 3.483256 2.442521 1.423484 2.357169 0.000000 5.545029 4.227810 3.483551 2.442524 2.357109 1.423510 1.481321 0.000000 7.111138 7.110873 2.417797 1.537120 2.569397 2.569378 3.573341 3.573253 0.000000 4.251483 7.911566 3.215030 2.649326 1.402316 3.764658 2.457094 3.691246 3.271769 0.000000 7.911533 4.251428 3.216290 2.649515 3.764710 1.402336 3.691281 2.457066 3.271681 5.122581 0.000000 2.917719 6.111501 4.718666 3.781034 2.465087 3.739487 1.410206 2.627566 4.812899 2.865789 5.021007 0.000000 6.111377 2.917820 4.719327 3.781087 3.739411 2.465166 2.627498 1.410210 4.812704 5.020955 2.865801 3.318145 0.000000 7.072304 7.066643 3.754678 2.553969 3.119018 3.115889 3.801273 3.799534 1.418138 3.767616 3.761772 4.871918 4.868699 0.000000 8.214747 8.219704 2.693994 2.570032 3.684332 3.687438 4.851153 4.852569 1.414218 4.100992 4.107036 6.076059 6.078593 2.445700 0.000000 2.921198 8.329066 4.514009 3.909091 2.431842 4.753475 2.821622 4.281563 4.585775 1.418232 6.154114 2.477384 5.419099 4.840615 5.487246 0.000000 8.328962 2.921102 4.515373 3.909247 4.753471 2.431882 4.281537 2.821574 4.585537 6.154084 1.418232 5.419105 2.477368 4.834101 5.493322 7.000681 0.000000 1.964405 7.522302 5.102516 4.318990 2.791275 4.716815 2.411519 3.847432 5.190246 2.442877 6.086591 1.412004 4.703714 5.282388 6.306162 1.413404 6.668644 0.000000 7.522205 1.964378 5.103645 4.319137 4.716810 2.791382 3.847419 2.411536 5.190026 6.086588 2.442906 4.703747 1.412030 5.277114 6.310721 6.668679 1.413395 6.067031 0.000000 8.138166 8.134255 4.867035 3.856289 4.444358 4.442793 5.176258 5.175276 2.454320 4.871207 4.867830 6.159309 6.157253 1.410467 2.826178 5.900947 5.896795 6.448100 6.444679 0.000000 9.149313 9.154521 4.106942 3.868022 4.858831 4.861691 5.990751 5.992116 2.451138 5.134383 5.140149 7.150742 7.153250 2.820343 1.414679 6.442923 6.449029 7.311313 7.315917 2.443247 0.000000 9.120712 9.122086 5.013055 4.375912 5.173189 5.174159 6.131794 6.132185 2.838900 5.466089 5.467859 7.192632 7.193236 2.449361 2.453436 6.628690 6.630404 7.378893 7.380122 1.415483 1.412502 0.000000 5.104274 8.751272 3.184179 2.929501 2.175980 4.311581 3.452801 4.531528 3.205255 1.094556 5.566290 3.960331 5.914180 3.855073 3.670510 2.183306 6.743335 3.437551 6.862505 4.753838 4.606388 5.082446 0.000000 8.751416 5.104045 3.185802 2.929940 4.311870 2.176107 4.531727 3.452861 3.205473 5.566527 1.094556 5.914373 3.960342 3.848906 3.678475 6.743577 2.183176 6.862683 3.437489 4.750226 4.613984 5.084920 5.814814 0.000000 3.015950 5.677087 5.590164 4.635941 3.466308 4.284689 2.194162 2.959322 5.687089 3.959296 5.414006 1.093602 3.166722 5.638321 7.002022 3.464098 5.534808 2.183223 4.573361 6.912189 8.064138 8.031724 5.053821 6.404672 0.000000 5.676912 3.016132 5.590707 4.635974 4.284589 3.466401 2.959229 2.194196 5.686863 5.413945 3.959328 3.166691 1.093623 5.635892 7.003723 5.534788 3.464106 4.573310 2.183259 6.910488 8.065807 8.031970 6.404509 5.053852 2.661740 0.000000 6.764033 6.765339 0.991299 2.020927 2.639193 2.639645 3.355530 3.355854 3.283669 3.376797 3.377998 4.483995 4.484784 4.526167 3.684370 4.489701 4.491165 4.923204 4.924488 5.733479 5.097895 5.974564 3.528040 3.529449 5.277871 5.278575 0.000000 6.422237 6.410184 4.165613 2.749928 2.941718 2.934969 3.230580 3.226583 2.182912 3.713125 3.701264 4.172241 4.165050 1.096833 3.440589 4.552654 4.539091 4.721677 4.710223 2.173986 3.917168 3.441100 4.088058 4.076114 4.815782 4.810538 4.763029 0.000000 8.487735 8.495621 2.262413 2.759056 3.919380 3.923985 5.139114 5.141290 2.165337 4.281486 4.290745 6.374298 6.378306 3.430643 1.092738 5.695886 5.705404 6.571483 6.578652 3.918838 2.187888 3.448437 3.762807 3.775012 7.320436 7.323237 3.209453 4.336168 0.000000 3.011681 9.411223 5.290603 4.824307 3.428195 5.792305 3.914865 5.373750 5.352827 2.187342 7.186505 3.460047 6.505855 5.595642 6.094214 1.093393 8.076976 2.178770 7.761977 6.508932 6.943079 7.133708 2.523479 7.717710 4.355497 6.581777 5.291595 5.391439 6.267346 0.000000 9.411123 3.011525 5.292136 4.824477 5.792315 3.428225 5.373732 3.914824 5.352557 7.186482 2.187328 6.505868 3.460042 5.588269 6.101360 8.076983 1.093400 7.761949 2.178756 6.503998 6.950475 7.135775 7.717466 2.523252 6.581805 4.355516 5.293236 5.376464 6.278651 9.147978 0.000000 8.364726 8.357559 5.859298 4.727090 5.138826 5.136085 5.683670 5.681960 3.444967 5.538121 5.532263 6.524405 6.520798 2.173912 3.921901 6.395313 6.387975 6.820474 6.814353 1.095732 3.437789 2.181103 5.514574 5.508195 7.177692 7.174776 6.679732 2.498618 5.014537 6.974733 6.965921 0.000000 10.052926 10.060943 4.711272 4.743992 5.767614 5.771564 6.962881 6.964853 3.440939 5.945925 5.954164 8.126475 8.130236 3.916291 2.175681 7.266333 7.275409 8.224668 8.231571 3.438200 1.095957 2.178167 5.287246 5.298036 9.066721 9.069332 5.689495 5.013119 2.518376 7.683413 7.694622 4.346237 0.000000 10.004417 10.006302 6.073374 5.471664 6.233342 6.234493 7.175943 7.176441 3.934664 6.449017 6.451182 8.189783 8.190596 3.442410 3.447062 7.556009 7.558228 8.329290 8.330915 2.182507 2.181226 1.095764 6.012253 6.015189 9.013050 9.013434 7.044349 4.345549 4.357004 7.986459 7.989186 2.514766 2.513394 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1643350 0.1225475 0.0764742</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= 245 245 245 245 245 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 11935 NPrTT= 60499 LenC2= 10981 LenP2D= 35824.</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= 246 RedAO= T EigKep= 2.95D-04 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 244 244 244 244 244 MxSgAt= 34 MxSgA2= 34.</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">-831.827717159799</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.917574547035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089857387235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.107064983793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.189490436758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.109847961890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002782978097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.120321693276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010473731386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.121192300056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000870606779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.121241641435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049341379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.121247839918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006198483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.121248626956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000787038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.121248750517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.121248760525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.121248762441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.121248762551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.121248762546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-832.121248763</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.111133877800e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.101572238821e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.869660419684e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203118 IEndB=      203118 NGot=   402653184 MDV=   402527469</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402527469 LenY=   402466512</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">Fock matrices will be formed incrementally for  20 cycles.</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">5.10748986e-01 3.11195242e-04 -2.50266701e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">35 35 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012877669 -0.012832000 0.005451409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013091659 0.012755696 0.005087737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013006867 -0.000287917 -0.026771123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010999840 -0.000029737 0.007594450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005399144 0.017527207 0.006094964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005114317 -0.017423157 0.006589698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012454042 0.006904171 -0.004803878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012595186 -0.006803117 -0.004620511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003677804 -0.000013667 -0.001439615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006106473 -0.007642942 -0.002671460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005955983 0.007664324 -0.002879423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009188395 -0.003170363 0.003533372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009231840 0.003086009 0.003443668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004364904 0.000016638 0.003385802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000944630 -0.000151807 -0.012012025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011352649 -0.010544336 -0.005042738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011179213 0.010582727 -0.005317721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005306514 0.006304624 0.002126651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005201907 -0.006322202 0.002297892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001345070 0.000126452 0.009928064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008023115 0.000008796 -0.003458961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010197181 0.000143773 0.005067859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002180535 -0.001063887 -0.000461499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002153932 0.001106370 -0.000491881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003019274 -0.000645724 0.001216311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003041250 0.000623591 0.001212243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005257495 -0.000072438 -0.002031594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003820488 0.000013135 0.002279772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001395135 0.000000143 0.000682531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001242029 -0.001862214 0.000515225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001274573 0.001855412 0.000462661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000146797 0.000063195 0.004766376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004222700 0.000008274 -0.002308049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004330003 0.000074974 0.002573793</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.026771123</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006821152</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">-832.129261286945</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.129295784734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034497789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.129292194464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003590270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.129296612025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004417561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.129296729107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000117082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.129296738737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.129296739213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.129296739156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.129296739227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</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">-832.129296739</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.102063821616e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.066272820495e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.852514792778e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203118 IEndB=      203118 NGot=   402653184 MDV=   402527469</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402527469 LenY=   402466512</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">Fock matrices will be formed incrementally for  20 cycles.</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="246">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                     <array dataType="xsd:string" dictRef="x:label" size="246">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="246">-18.780088 -9.990425 -9.977106 -9.977081 -9.941755 -9.941599 -9.935452 -9.935432 -9.933391 -9.933381 -9.931065 -9.931045 -9.930382 -9.930364 -9.923115 -9.909959 -9.909630 -9.909139 -9.908686 -9.904647 -0.949831 -0.835093 -0.808788 -0.785907 -0.775815 -0.754433 -0.727337 -0.721444 -0.693346 -0.684676 -0.676807 -0.666765 -0.622613 -0.601076 -0.564656 -0.550240 -0.548832 -0.536634 -0.525572 -0.493383 -0.469170 -0.465554 -0.450715 -0.447138 -0.423657 -0.413669 -0.411596 -0.408813 -0.401098 -0.398473 -0.394360 -0.390522 -0.375506 -0.365899 -0.354054 -0.349247 -0.347457 -0.330683 -0.328882 -0.321722 -0.319612 -0.306937 -0.299649 -0.290257 -0.286316 -0.268184 -0.262770 -0.262206 -0.249764 -0.235807 -0.233142 -0.228591 -0.225967 -0.211344 -0.091883 -0.077428 -0.056049 -0.054549 -0.053936 -0.043695 -0.037674 -0.023481 0.028100 0.030872 0.042972 0.044501 0.050397 0.054998 0.055104 0.062668 0.087038 0.087933 0.094517 0.105249 0.113165 0.115977 0.121668 0.129970 0.131649 0.137000 0.140603 0.150344 0.152124 0.164681 0.169686 0.179078 0.185069 0.192528 0.196861 0.202603 0.217374 0.218108 0.235681 0.241195 0.245661 0.254378 0.260371 0.267568 0.268376 0.271191 0.274507 0.278502 0.290173 0.296353 0.307688 0.311756 0.315025 0.324030 0.334376 0.335502 0.336063 0.342537 0.343293 0.349771 0.350233 0.359747 0.359944 0.363020 0.366115 0.376420 0.382418 0.393299 0.394266 0.395727 0.403866 0.403994 0.408312 0.409795 0.414014 0.419333 0.425224 0.427261 0.431646 0.435573 0.444207 0.450123 0.450893 0.456444 0.456678 0.467194 0.484124 0.502755 0.515099 0.517203 0.530727 0.533973 0.538012 0.539924 0.547698 0.577079 0.579219 0.588627 0.596179 0.603944 0.618509 0.632529 0.635586 0.650016 0.656879 0.668838 0.672758 0.707393 0.728148 0.734582 0.741682 0.760570 0.775582 0.807253 0.819277 0.846076 0.851136 0.868394 0.869336 0.906589 0.921518 0.937556 0.942137 0.946653 0.949043 0.951416 0.981537 1.000099 1.000370 1.001753 1.045728 1.047285 1.079418 1.112638 1.153545 1.168623 1.181025 1.189422 1.224716 1.230635 1.238182 1.292390 1.314210 1.340664 1.381602 1.394955 1.426136 1.454780 1.502221 1.761013 7.414776 7.860140 22.246490 22.371864 22.418053 22.498985 22.554588 22.562533 22.571292 22.574232 22.611490 22.648297 22.662884 22.677105 22.695846 22.699339 22.716024 22.740969 22.769376 22.789116 22.796907 41.544940</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="246">29.117376 15.957775 15.956874 15.957559 15.952633 15.951202 15.953268 15.953718 15.954815 15.955228 15.950516 15.951086 15.954444 15.954457 15.954411 15.955092 15.954842 15.956014 15.956052 15.954496 2.470194 1.508070 1.334014 1.329542 1.248358 0.913066 1.216270 1.593642 1.587404 1.575100 1.612382 1.598135 1.687110 1.493720 1.485753 1.492725 1.455805 1.529291 1.463003 1.282770 1.173991 1.169617 1.498943 1.338498 1.357323 1.372400 1.286661 1.339869 1.307927 1.263815 1.291024 1.405251 1.208934 1.122334 0.929276 1.342698 1.382856 1.288293 1.491827 1.139558 1.484534 1.326903 1.169685 1.804200 0.943341 1.058983 0.753849 0.766037 1.595414 1.403355 1.095893 1.155255 1.379829 1.326608 1.479345 1.440738 1.453969 1.491089 1.437727 1.409228 1.435220 1.547735 1.183992 0.408410 0.633536 0.305489 0.229397 0.696015 0.314020 1.261891 1.644850 1.163922 1.279107 1.238128 1.821396 1.310956 1.316777 1.102790 1.176968 1.356807 1.205014 1.570413 1.248835 1.358951 1.346454 1.394280 1.296446 1.848094 1.455777 1.358954 0.975222 1.485436 1.367266 1.251195 1.820124 1.247733 1.600822 1.388941 1.357628 1.415712 1.345411 1.503171 1.459314 1.389402 1.444043 1.346386 1.294849 1.861977 1.681389 1.663199 1.663763 1.689744 1.743563 1.402722 2.001193 1.591456 1.677450 1.298846 1.921597 1.495026 1.628808 1.564105 1.725589 2.051047 2.167425 1.456233 2.194775 1.618000 1.596995 1.853851 1.780085 1.821401 1.855515 1.773873 1.574474 1.746274 1.188160 1.953567 1.580694 2.091450 2.015511 2.149292 1.780895 1.598968 1.765389 1.874349 2.455038 2.053612 1.861687 2.644901 1.831023 2.749984 2.236573 3.059945 2.901902 2.478387 3.202551 2.111442 2.333977 2.114844 1.972960 2.063130 2.628405 2.372350 2.074407 2.446486 2.284087 2.444172 2.529079 2.274693 2.943798 2.297784 2.827426 2.910389 2.924467 2.863957 2.883890 2.818216 2.944651 3.018167 2.868917 2.757103 2.941565 2.894869 3.100233 3.005382 2.813142 2.690295 2.669595 2.571857 2.653047 2.899167 2.724801 2.976391 3.231255 2.814798 2.837891 2.830675 3.067274 3.378596 2.885390 2.957073 2.948486 5.139148 3.355028 3.459858 57.403917 57.405849 57.401450 57.404597 57.405896 57.403787 57.398624 57.409604 57.408902 57.399721 57.402291 57.400255 57.402245 57.404625 57.392666 57.401739 57.378338 57.389632 57.382735 105.844459</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.102063821616D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2829.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T15:15:00.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Br Br O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">0.023446 0.023438 -0.446538 -0.159243 0.258298 0.258611 0.152366 0.152379 0.415813 -0.414993 -0.415009 -0.325925 -0.325918 -0.385071 -0.416427 -0.180679 -0.180709 -0.251936 -0.251938 -0.233602 -0.221090 -0.250316 0.273866 0.273863 0.266328 0.266320 0.357063 0.244295 0.291799 0.253593 0.253598 0.230991 0.231167 0.232158</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                                dictRef="g:totaloccup"
                                rows="246">1.21444 0.78535 1.16271 1.17434 1.32204 0.37026 0.37379 0.52369 0.01783 0.02128 0.01998 1.21444 0.78535 1.15563 1.17699 1.32647 0.36443 0.37595 0.52731 0.01754 0.02139 0.02017 1.13237 0.85938 0.94632 0.92573 1.11471 1.35575 0.95924 0.34311 0.55337 0.25917 1.17442 0.81355 0.72718 0.68408 0.91398 0.88547 0.72861 0.12690 0.07203 0.04587 1.17436 0.81366 0.75070 0.41679 0.87908 0.92027 0.79788 -0.11470 -0.08520 0.19376 1.17436 0.81366 0.75066 0.41694 0.87853 0.92051 0.79819 -0.11286 -0.08697 0.19394 1.17434 0.81369 0.75285 0.46488 0.90535 0.90668 0.79895 -0.09701 -0.03691 0.17269 1.17434 0.81369 0.75285 0.46497 0.90554 0.90659 0.79881 -0.09808 -0.03688 0.17321 1.17439 0.81390 0.75115 0.42692 0.88864 0.78166 0.91641 -0.18602 0.23220 -0.21033 1.17437 0.81395 0.75239 0.56802 0.91981 0.92109 0.77705 0.20801 0.04908 0.21817 1.17437 0.81395 0.75239 0.56808 0.91920 0.92110 0.77765 0.20612 0.04976 0.21936 1.17433 0.81395 0.74877 0.55839 0.92687 0.89851 0.80526 0.18837 -0.00912 0.21502 1.17433 0.81395 0.74876 0.55851 0.92657 0.89856 0.80550 0.18584 -0.00792 0.21640 1.17437 0.81400 0.75067 0.55475 0.93849 0.76260 0.91620 0.14489 0.23199 0.08645 1.17438 0.81403 0.75143 0.56692 0.90554 0.74810 0.96162 0.02167 0.23752 0.23392 1.17439 0.81408 0.75525 0.52873 0.87330 0.95246 0.78598 -0.03818 0.15773 0.18143 1.17439 0.81408 0.75525 0.52877 0.87327 0.95234 0.78615 -0.03970 0.15847 0.18215 1.17454 0.81395 0.74851 0.67997 0.83862 0.86068 0.81776 0.04978 0.01483 0.23182 1.17454 0.81395 0.74851 0.68005 0.83557 0.86178 0.81970 0.04861 0.01538 0.23245 1.17441 0.81413 0.75533 0.52485 0.91216 0.75342 0.93961 -0.04515 0.24949 0.14941 1.17442 0.81414 0.75429 0.52776 0.93281 0.75169 0.91918 0.11817 0.25155 -0.02673 1.17442 0.81416 0.75524 0.53886 0.93082 0.75255 0.91827 0.10156 0.24657 0.01491 0.51220 0.21707 0.51220 0.21707 0.51201 0.22336 0.51200 0.22338 0.48514 0.16055 0.51559 0.24564 0.51152 0.19935 0.51174 0.23472 0.51174 0.23471 0.51588 0.25671 0.51609 0.25694 0.51584 0.25499</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Br Br O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">0.014290 0.014326 -0.449144 -0.172093 0.253404 0.253051 0.144486 0.144947 0.411089 -0.401936 -0.401973 -0.320353 -0.320500 -0.374407 -0.415133 -0.185176 -0.185163 -0.230469 -0.230542 -0.227655 -0.217285 -0.247348 0.270731 0.270733 0.264636 0.264623 0.354311 0.238774 0.289133 0.253542 0.253552 0.227403 0.226974 0.229172</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">5.59552750e-01 2.08002616e-03 -2.21658068e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.4222 0.0053 -0.5634</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5298</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-142.8927 -149.2092 -142.5448</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0281 1.9562 0.1436</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.9896 -4.3270 2.3374 0.0281 1.9562 0.1436</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">238.6986 10.5279 -47.8378 96.3268 3.2991 0.8050 72.8389 4.0415 -37.5475 0.0543</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5562.7582 -5794.5620 -852.2798 3.3688 141.5283 -9.3944 31.8337 229.5391 38.7516 -2119.9647 -1102.6701 -1192.1480 14.3093 26.1807 1.8098</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">-832.1292967</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.6E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.049E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.4791828,-3.2170148,1.737832,0.0209185,1.454377,0.1067611</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H12Br2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5595528 0.00208 -0.2216581</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="-3.46379555"
                        y3="-4.38535102"
                        z3="0.86226462">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000015587 -0.000005359 -0.000008825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000014222 0.000004370 -0.000013038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000168221 -0.000003196 -0.000280331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000133994 0.000026492 0.000576679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000130486 -0.000071480 -0.000172137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000126399 0.000045984 -0.000171760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000173447 0.000067624 0.000068044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000172845 -0.000068871 0.000068966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000075727 0.000002012 -0.000195591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000011703 -0.000029161 -0.000002784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000009366 0.000029049 -0.000006870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000083290 0.000075335 -0.000030133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000083768 -0.000075481 -0.000030127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000062817 0.000005781 0.000018790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000182 -0.000016837 -0.000004720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000056792 0.000090811 0.000015196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000056758 -0.000091785 0.000014759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000044485 -0.000171343 0.000027934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000049084 0.000171616 0.000019657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000049939 0.000001144 0.000048274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000058037 -0.000000296 -0.000051577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000017455 0.000001847 0.000037836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000013011 0.000039019 -0.000000302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000012769 -0.000040329 -0.000002281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000005382 0.000036470 -0.000004904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005671 -0.000037972 -0.000005406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000097700 0.000001657 0.000038226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001210 0.000004723 -0.000015075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000017607 0.000003600 0.000022866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000006285 -0.000023394 0.000008539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000004047 0.000022634 0.000003013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000009799 0.000001952 0.000004013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000005239 0.000000932 0.000015220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000006825 0.000002450 0.000007848</array>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a2"
                        x3="-3.53883034"
                        y3="4.30406103"
                        z3="0.74776697"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.02398539"
                        y3="-0.04406016"
                        z3="-2.35023528"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.7007713"
                        y3="-0.0269799"
                        z3="-0.90489468"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.19113626"
                        y3="-1.2210307"
                        z3="-0.51347672"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.21185824"
                        y3="1.16151221"
                        z3="-0.54539841"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.44159617"
                        y3="-0.7742513"
                        z3="-0.00059678"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.45440484"
                        y3="0.70688348"
                        z3="-0.02025829"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.04443187"
                        y3="-0.00523776"
                        z3="-0.1586774"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.09280013"
                        y3="-2.59001952"
                        z3="-0.62182535"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.04828485"
                        y3="2.53191587"
                        z3="-0.68985043"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.42524871"
                        y3="-1.69584636"
                        z3="0.41385467"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.45387864"
                        y3="1.62188919"
                        z3="0.3702649"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.05625633"
                        y3="0.01793593"
                        z3="1.25922179"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.27040809"
                        y3="-0.00884474"
                        z3="-0.86364614"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.88576196"
                        y3="-3.53230165"
                        z3="-0.21451276"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.94642365"
                        y3="3.46750607"
                        z3="-0.30695691"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.12016867"
                        y3="-3.06936894"
                        z3="0.29503912"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.17264373"
                        y3="2.9969088"
                        z3="0.21516283"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.27893864"
                        y3="0.03681326"
                        z3="1.96215042"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.4955196"
                        y3="0.01025412"
                        z3="-0.15650074"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.50556853"
                        y3="0.03299261"
                        z3="1.25578213"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.05657418"
                        y3="-2.93284694"
                        z3="-1.01126342"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.00589353"
                        y3="2.88123135"
                        z3="-1.08861932"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.39013245"
                        y3="-1.37070462"
                        z3="0.81291294"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.41293801"
                        y3="1.29071321"
                        z3="0.77835725"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.17085673"
                        y3="-0.05817726"
                        z3="-2.85485939"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.11006375"
                        y3="0.02136962"
                        z3="1.81397385"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.25173032"
                        y3="-0.0264199"
                        z3="-1.95608308"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.68954276"
                        y3="-4.60536366"
                        z3="-0.28897004"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.76879515"
                        y3="4.54147423"
                        z3="-0.40974102"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.27686952"
                        y3="0.0544659"
                        z3="3.05773831"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.44068626"
                        y3="0.00731271"
                        z3="-0.71127376"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.45551611"
                        y3="0.04766283"
                        z3="1.80175213"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">404.01069999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H12Br2O/c20-13-6-8-17-15(10-13)16-11-14(21)7-9-18(16)19(17,22)12-4-2-1-3-5-12/h1-11,22H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,14,15,16,17,10,11,12,13,9,18,19,7,8,5,6,4,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34BrBrOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s4;s5;s6;s7;s8;s9;s9;s10;s11;s1s12s16;s2s13s17;s14;s15;s20s21;s10;s11;s12;s13;s3;s14;s15;s16;s17;s20;s21;s22;/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-KIMIK2078</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000257931</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-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H12Br2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-3.4638"
                        y3="-4.38535"
                        z3="0.86227"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-3.53883"
                        y3="4.30406"
                        z3="0.74777"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.02398"
                        y3="-0.04406"
                        z3="-2.35024"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.70077"
                        y3="-0.02698"
                        z3="-0.9049"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.19114"
                        y3="-1.22103"
                        z3="-0.51348"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.21186"
                        y3="1.16151"
                        z3="-0.5454"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.4416"
                        y3="-0.77425"
                        z3="-0.0006"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.45441"
                        y3="0.70688"
                        z3="-0.02026"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.04443"
                        y3="-0.00524"
                        z3="-0.15868"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.0928"
                        y3="-2.59002"
                        z3="-0.62183"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.04829"
                        y3="2.53192"
                        z3="-0.68985"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.42525"
                        y3="-1.69585"
                        z3="0.41386"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.45388"
                        y3="1.62189"
                        z3="0.37027"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.05626"
                        y3="0.01794"
                        z3="1.25922"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.27041"
                        y3="-0.00885"
                        z3="-0.86365"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.88576"
                        y3="-3.5323"
                        z3="-0.21451"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.94642"
                        y3="3.46751"
                        z3="-0.30696"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.12017"
                        y3="-3.06937"
                        z3="0.29504"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.17264"
                        y3="2.99691"
                        z3="0.21516"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.27894"
                        y3="0.03681"
                        z3="1.96215"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.49552"
                        y3="0.01025"
                        z3="-0.1565"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.50557"
                        y3="0.03299"
                        z3="1.25578"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.05657"
                        y3="-2.93285"
                        z3="-1.01126"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.00589"
                        y3="2.88123"
                        z3="-1.08862"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.39013"
                        y3="-1.37071"
                        z3="0.81291"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.41294"
                        y3="1.29071"
                        z3="0.77836"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.17086"
                        y3="-0.05818"
                        z3="-2.85486"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.11006"
                        y3="0.02137"
                        z3="1.81397"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.25173"
                        y3="-0.02642"
                        z3="-1.95608"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.68954"
                        y3="-4.60536"
                        z3="-0.28897"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.7688"
                        y3="4.54147"
                        z3="-0.40974"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.27687"
                        y3="0.05447"
                        z3="3.05774"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.44069"
                        y3="0.00731"
                        z3="-0.71127"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.45552"
                        y3="0.04766"
                        z3="1.80175"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
               </bondArray>
               <formula concise="C19H12Br2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">404.01069999999976</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/C19H12Br2O/c20-13-6-8-17-15(10-13)16-11-14(21)7-9-18(16)19(17,22)12-4-2-1-3-5-12/h1-11,22H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,14,15,16,17,10,11,12,13,9,18,19,7,8,5,6,4,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34BrBrOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s4;s5;s6;s7;s8;s9;s9;s10;s11;s1s12s16;s2s13s17;s14;s15;s20s21;s10;s11;s12;s13;s3;s14;s15;s16;s17;s20;s21;s22;/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-916.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=000257931-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000257931</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">79 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">78.9183361 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000534 0.000092 0.019708 0.006475</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.190090e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1571.4223173849</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">566</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">74</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="-3.463796"
                                 y3="-4.385351"
                                 z3="0.862265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-3.53883"
                                 y3="4.304061"
                                 z3="0.747767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.023985"
                                 y3="-0.04406"
                                 z3="-2.350235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.700771"
                                 y3="-0.02698"
                                 z3="-0.904895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.191136"
                                 y3="-1.221031"
                                 z3="-0.513477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.211858"
                                 y3="1.161512"
                                 z3="-0.545398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.441596"
                                 y3="-0.774251"
                                 z3="-0.000597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.454405"
                                 y3="0.706883"
                                 z3="-0.020258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.044432"
                                 y3="-0.005238"
                                 z3="-0.158677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.0928"
                                 y3="-2.59002"
                                 z3="-0.621825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.048285"
                                 y3="2.531916"
                                 z3="-0.68985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.425249"
                                 y3="-1.695846"
                                 z3="0.413855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.453879"
                                 y3="1.621889"
                                 z3="0.370265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.056256"
                                 y3="0.017936"
                                 z3="1.259222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.270408"
                                 y3="-0.008845"
                                 z3="-0.863646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.885762"
                                 y3="-3.532302"
                                 z3="-0.214513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.946424"
                                 y3="3.467506"
                                 z3="-0.306957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.120169"
                                 y3="-3.069369"
                                 z3="0.295039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.172644"
                                 y3="2.996909"
                                 z3="0.215163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.278939"
                                 y3="0.036813"
                                 z3="1.96215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.49552"
                                 y3="0.010254"
                                 z3="-0.156501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.505569"
                                 y3="0.032993"
                                 z3="1.255782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.056574"
                                 y3="-2.932847"
                                 z3="-1.011263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.005894"
                                 y3="2.881231"
                                 z3="-1.088619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.390132"
                                 y3="-1.370705"
                                 z3="0.812913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.412938"
                                 y3="1.290713"
                                 z3="0.778357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.170857"
                                 y3="-0.058177"
                                 z3="-2.854859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.110064"
                                 y3="0.02137"
                                 z3="1.813974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.25173"
                                 y3="-0.02642"
                                 z3="-1.956083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.689543"
                                 y3="-4.605364"
                                 z3="-0.28897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.768795"
                                 y3="4.541474"
                                 z3="-0.409741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.27687"
                                 y3="0.054466"
                                 z3="3.057738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.440686"
                                 y3="0.007313"
                                 z3="-0.711274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.455516"
                                 y3="0.047663"
                                 z3="1.801752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                        </bondArray>
                        <formula concise="C19H12Br2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">404.01069999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H12Br2O/c20-13-6-8-17-15(10-13)16-11-14(21)7-9-18(16)19(17,22)12-4-2-1-3-5-12/h1-11,22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,14,15,16,17,10,11,12,13,9,18,19,7,8,5,6,4,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34BrBrOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s4;s5;s6;s7;s8;s9;s9;s10;s11;s1s12s16;s2s13s17;s14;s15;s20s21;s10;s11;s12;s13;s3;s14;s15;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 8.690490 0.000000 7.021904 7.023037 0.000000 6.281868 6.281992 1.481137 0.000000 4.755617 6.582130 2.497090 1.540930 0.000000 6.582120 4.755695 2.497629 1.540988 2.382847 0.000000 4.227750 5.545060 3.483255 2.442520 1.423485 2.357168 0.000000 5.545029 4.227810 3.483551 2.442524 2.357110 1.423511 1.481320 0.000000 7.111138 7.110873 2.417798 1.537120 2.569397 2.569378 3.573340 3.573253 0.000000 4.251483 7.911566 3.215030 2.649327 1.402316 3.764658 2.457094 3.691246 3.271769 0.000000 7.911533 4.251427 3.216290 2.649515 3.764710 1.402337 3.691281 2.457067 3.271681 5.122581 0.000000 2.917720 6.111501 4.718666 3.781034 2.465087 3.739487 1.410206 2.627565 4.812899 2.865790 5.021007 0.000000 6.111377 2.917820 4.719327 3.781087 3.739412 2.465166 2.627497 1.410210 4.812704 5.020955 2.865801 3.318145 0.000000 7.072304 7.066643 3.754678 2.553969 3.119018 3.115888 3.801273 3.799534 1.418138 3.767616 3.761771 4.871918 4.868699 0.000000 8.214748 8.219704 2.693994 2.570032 3.684332 3.687437 4.851153 4.852569 1.414218 4.100992 4.107036 6.076059 6.078593 2.445700 0.000000 2.921199 8.329066 4.514009 3.909092 2.431843 4.753475 2.821623 4.281563 4.585775 1.418232 6.154115 2.477385 5.419100 4.840615 5.487246 0.000000 8.328962 2.921102 4.515373 3.909247 4.753471 2.431882 4.281536 2.821574 4.585538 6.154084 1.418232 5.419105 2.477368 4.834101 5.493322 7.000681 0.000000 1.964405 7.522302 5.102516 4.318990 2.791276 4.716815 2.411520 3.847432 5.190246 2.442877 6.086591 1.412004 4.703714 5.282388 6.306162 1.413404 6.668644 0.000000 7.522206 1.964377 5.103645 4.319137 4.716811 2.791383 3.847419 2.411537 5.190026 6.086589 2.442907 4.703747 1.412030 5.277114 6.310721 6.668679 1.413395 6.067031 0.000000 8.138167 8.134255 4.867034 3.856289 4.444358 4.442793 5.176258 5.175276 2.454319 4.871207 4.867830 6.159309 6.157253 1.410467 2.826178 5.900947 5.896795 6.448100 6.444679 0.000000 9.149314 9.154521 4.106942 3.868023 4.858831 4.861691 5.990751 5.992117 2.451138 5.134384 5.140150 7.150743 7.153251 2.820344 1.414680 6.442924 6.449030 7.311314 7.315918 2.443247 0.000000 9.120713 9.122086 5.013055 4.375912 5.173190 5.174159 6.131794 6.132185 2.838900 5.466090 5.467859 7.192633 7.193236 2.449362 2.453436 6.628691 6.630404 7.378894 7.380123 1.415483 1.412502 0.000000 5.104275 8.751272 3.184179 2.929500 2.175979 4.311580 3.452801 4.531527 3.205255 1.094556 5.566290 3.960331 5.914180 3.855073 3.670509 2.183306 6.743335 3.437551 6.862505 4.753838 4.606388 5.082447 0.000000 8.751417 5.104045 3.185801 2.929940 4.311870 2.176107 4.531727 3.452862 3.205473 5.566527 1.094556 5.914373 3.960343 3.848906 3.678475 6.743577 2.183176 6.862683 3.437489 4.750225 4.613983 5.084919 5.814813 0.000000 3.015950 5.677088 5.590163 4.635941 3.466308 4.284689 2.194162 2.959322 5.687088 3.959295 5.414006 1.093601 3.166722 5.638320 7.002022 3.464098 5.534808 2.183222 4.573361 6.912189 8.064138 8.031724 5.053820 6.404672 0.000000 5.676912 3.016132 5.590706 4.635974 4.284589 3.466401 2.959229 2.194196 5.686863 5.413945 3.959328 3.166690 1.093623 5.635892 7.003723 5.534788 3.464105 4.573310 2.183259 6.910488 8.065807 8.031970 6.404509 5.053852 2.661740 0.000000 6.764033 6.765339 0.991298 2.020926 2.639193 2.639644 3.355529 3.355854 3.283669 3.376798 3.377998 4.483996 4.484784 4.526167 3.684370 4.489701 4.491165 4.923204 4.924488 5.733478 5.097895 5.974564 3.528040 3.529449 5.277871 5.278575 0.000000 6.422238 6.410184 4.165612 2.749929 2.941719 2.934968 3.230580 3.226583 2.182912 3.713125 3.701263 4.172242 4.165051 1.096832 3.440588 4.552655 4.539091 4.721677 4.710223 2.173986 3.917168 3.441100 4.088059 4.076114 4.815782 4.810539 4.763028 0.000000 8.487736 8.495621 2.262413 2.759056 3.919379 3.923985 5.139113 5.141290 2.165337 4.281487 4.290745 6.374298 6.378306 3.430643 1.092738 5.695886 5.705404 6.571483 6.578652 3.918838 2.187888 3.448437 3.762806 3.775011 7.320435 7.323237 3.209452 4.336167 0.000000 3.011682 9.411223 5.290604 4.824307 3.428195 5.792305 3.914865 5.373750 5.352827 2.187342 7.186505 3.460048 6.505855 5.595642 6.094215 1.093393 8.076976 2.178770 7.761977 6.508932 6.943080 7.133709 2.523479 7.717710 4.355496 6.581777 5.291596 5.391440 6.267346 0.000000 9.411123 3.011525 5.292136 4.824477 5.792315 3.428225 5.373732 3.914824 5.352557 7.186483 2.187328 6.505867 3.460042 5.588269 6.101360 8.076983 1.093400 7.761949 2.178756 6.503998 6.950475 7.135775 7.717466 2.523253 6.581805 4.355516 5.293235 5.376463 6.278650 9.147979 0.000000 8.364727 8.357559 5.859298 4.727090 5.138826 5.136084 5.683670 5.681960 3.444966 5.538122 5.532263 6.524406 6.520798 2.173912 3.921900 6.395314 6.387975 6.820475 6.814353 1.095732 3.437789 2.181102 5.514574 5.508195 7.177692 7.174776 6.679731 2.498618 5.014536 6.974733 6.965921 0.000000 10.052926 10.060942 4.711272 4.743992 5.767614 5.771563 6.962881 6.964853 3.440939 5.945925 5.954164 8.126475 8.130236 3.916291 2.175680 7.266333 7.275409 8.224668 8.231571 3.438200 1.095956 2.178167 5.287246 5.298035 9.066721 9.069332 5.689494 5.013119 2.518376 7.683413 7.694621 4.346237 0.000000 10.004418 10.006301 6.073374 5.471664 6.233342 6.234493 7.175943 7.176441 3.934663 6.449017 6.451181 8.189783 8.190597 3.442411 3.447062 7.556010 7.558228 8.329290 8.330915 2.182506 2.181226 1.095764 6.012253 6.015188 9.013049 9.013434 7.044349 4.345549 4.357004 7.986459 7.989186 2.514765 2.513394 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H12Br2O</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="4.343183"
                                 y3="-2.634379"
                                 z3="0.329909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-4.347305"
                                 y3="-2.628199"
                                 z3="0.329186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.002509"
                                 y3="2.194422"
                                 z3="-2.343734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.001231"
                                 y3="1.724381"
                                 z3="-0.939161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.191901"
                                 y3="0.787481"
                                 z3="-0.658112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.190945"
                                 y3="0.789082"
                                 z3="-0.658849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.740185"
                                 y3="-0.505517"
                                 z3="-0.270276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.741134"
                                 y3="-0.504468"
                                 z3="-0.270545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.001748"
                                 y3="2.984277"
                                 z3="-0.058592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.561954"
                                 y3="1.070172"
                                 z3="-0.755741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.560626"
                                 y3="1.073585"
                                 z3="-0.756729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.657878"
                                 y3="-1.533878"
                                 z3="0.028045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.660266"
                                 y3="-1.531513"
                                 z3="0.027897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.002853"
                                 y3="2.850357"
                                 z3="1.353201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.007618"
                                 y3="4.276204"
                                 z3="-0.633833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.500285"
                                 y3="0.047445"
                                 z3="-0.464286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.500395"
                                 y3="0.052228"
                                 z3="-0.4651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.032525"
                                 y3="-1.229116"
                                 z3="-0.077886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.034505"
                                 y3="-1.224898"
                                 z3="-0.078344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.001165"
                                 y3="3.994351"
                                 z3="2.178242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.009162"
                                 y3="5.422182"
                                 z3="0.195655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.004906"
                                 y3="5.287071"
                                 z3="1.601674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.908661"
                                 y3="2.066141"
                                 z3="-1.048814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.906151"
                                 y3="2.069881"
                                 z3="-1.050088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.328969"
                                 y3="-2.532081"
                                 z3="0.330326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.332771"
                                 y3="-2.530066"
                                 z3="0.330632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.002092"
                                 y3="1.397648"
                                 z3="-2.933499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.007895"
                                 y3="1.852173"
                                 z3="1.807782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.010794"
                                 y3="4.369869"
                                 z3="-1.722544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.574071"
                                 y3="0.241751"
                                 z3="-0.533105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.573905"
                                 y3="0.248015"
                                 z3="-0.534139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.004572"
                                 y3="3.879726"
                                 z3="3.267957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.013701"
                                 y3="6.419351"
                                 z3="-0.259045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.006212"
                                 y3="6.175898"
                                 z3="2.242519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                        </bondArray>
                        <formula concise="C19H12Br2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">404.01069999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H12Br2O/c20-13-6-8-17-15(10-13)16-11-14(21)7-9-18(16)19(17,22)12-4-2-1-3-5-12/h1-11,22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,14,15,16,17,10,11,12,13,9,18,19,7,8,5,6,4,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34BrBrOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s4;s5;s6;s7;s8;s9;s9;s10;s11;s1s12s16;s2s13s17;s14;s15;s20s21;s10;s11;s12;s13;s3;s14;s15;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1643350 0.1225475 0.0764742</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= 11935 NPrTT= 60499 LenC2= 10981 LenP2D= 35824.</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= 246 RedAO= T EigKep= 2.95D-04 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 244 244 244 244 244 MxSgAt= 34 MxSgA2= 34.</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">-831.856350061313</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.932601771422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076251710110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.111932833583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.179331062161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.116727702264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004794868681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.128134839805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011407137541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.129259624445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001124784640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.129327842039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068217594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.129337255117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009413078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.129339555411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002300293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.129339654013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.129339672115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.129339675254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.129339675409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.129339675432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-832.129339675</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.102062458497e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.066272582309e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.852514679399e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203518 IEndB=      203518 NGot=   402653184 MDV=   402527069</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402527069 LenY=   402466112</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">Fock matrices will be formed incrementally for  20 cycles.</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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 402652594 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 840000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">104 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 6.52D+02 1.24D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 104 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.18D+02 1.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 1.10D+00 1.71D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 1.32D-03 5.32D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 2.96D-07 4.32D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 3.25D-11 5.33D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 5.52D-15 8.59D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 525 with 105 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 247.77 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">299.851 0.101 297.710 -0.103 -20.444 145.739</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">521.982 0.308 551.605 -0.338 -80.407 283.573</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">PT5408.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T15:37:43.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-18.78009 -9.99043 -9.97711 -9.97708 -9.94175 -9.94160 -9.93545 -9.93543 -9.93339 -9.93338 -9.93107 -9.93105 -9.93038 -9.93036 -9.92313 -9.90996 -9.90963 -9.90914 -9.90868 -9.90465 -0.94983 -0.83510 -0.80879 -0.78591 -0.77582 -0.75444 -0.72734 -0.72144 -0.69335 -0.68467 -0.67681 -0.66677 -0.62261 -0.60108 -0.56466 -0.55024 -0.54883 -0.53664 -0.52557 -0.49338 -0.46917 -0.46556 -0.45072 -0.44714 -0.42366 -0.41367 -0.41160 -0.40881 -0.40110 -0.39847 -0.39436 -0.39052 -0.37550 -0.36590 -0.35405 -0.34925 -0.34746 -0.33068 -0.32888 -0.32172 -0.31961 -0.30694 -0.29965 -0.29026 -0.28632 -0.26818 -0.26277 -0.26221 -0.24977 -0.23581 -0.23315 -0.22860 -0.22597 -0.21135</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="172">-0.09188 -0.07743 -0.05605 -0.05455 -0.05394 -0.04370 -0.03767 -0.02348 0.02810 0.03087 0.04296 0.04451 0.05040 0.05502 0.05511 0.06267 0.08704 0.08793 0.09451 0.10526 0.11316 0.11596 0.12167 0.12997 0.13165 0.13700 0.14060 0.15035 0.15213 0.16468 0.16969 0.17908 0.18507 0.19254 0.19685 0.20260 0.21737 0.21811 0.23569 0.24119 0.24566 0.25438 0.26040 0.26760 0.26839 0.27120 0.27455 0.27851 0.29016 0.29636 0.30770 0.31177 0.31502 0.32404 0.33441 0.33549 0.33604 0.34253 0.34328 0.34976 0.35024 0.35976 0.35996 0.36302 0.36610 0.37641 0.38244 0.39330 0.39428 0.39573 0.40387 0.40400 0.40830 0.40980 0.41401 0.41936 0.42523 0.42727 0.43165 0.43560 0.44422 0.45014 0.45090 0.45645 0.45668 0.46722 0.48414 0.50276 0.51510 0.51722 0.53073 0.53396 0.53800 0.53994 0.54766 0.57706 0.57920 0.58862 0.59617 0.60394 0.61851 0.63254 0.63558 0.65001 0.65687 0.66882 0.67275 0.70734 0.72814 0.73456 0.74166 0.76057 0.77552 0.80724 0.81927 0.84608 0.85115 0.86837 0.86934 0.90660 0.92152 0.93756 0.94212 0.94666 0.94904 0.95141 0.98154 1.00013 1.00038 1.00174 1.04576 1.04728 1.07941 1.11263 1.15354 1.16861 1.18106 1.18945 1.22470 1.23061 1.23824 1.29239 1.31421 1.34067 1.38162 1.39495 1.42613 1.45478 1.50224 1.76101 7.41475 7.86012 22.24649 22.37186 22.41805 22.49898 22.55459 22.56253 22.57129 22.57423 22.61149 22.64829 22.66288 22.67711 22.69585 22.69934 22.71603 22.74097 22.76938 22.78911 22.79691 41.54494</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">Br Br O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">0.014294 0.014328 -0.449076 -0.172413 0.253447 0.253046 0.144536 0.144973 0.411343 -0.401870 -0.401926 -0.320366 -0.320518 -0.374426 -0.415258 -0.185209 -0.185180 -0.230504 -0.230571 -0.227672 -0.217247 -0.247365 0.270739 0.270736 0.264628 0.264618 0.354306 0.238751 0.289175 0.253559 0.253564 0.227413 0.226971 0.229174</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Br Br O C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.014294 0.014328 -0.094770 -0.172413 0.253447 0.253046 0.144536 0.144973 0.411343 -0.131132 -0.131190 -0.055739 -0.055899 -0.135675 -0.126083 0.068351 0.068384 -0.230504 -0.230571 -0.000258 0.009724 -0.018192</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">2.76947574e-04 5.79321527e-01 -1.62861149e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.99850606e+02 1.01341918e-01 2.97710136e+02 -1.03225007e-01 -2.04440746e+01 1.45738991e+02</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">-20.1145 -4.3160 -1.2603 -0.0004 0.0003 0.0006 3.8803 33.6184 35.8119</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="96">-20.0541 33.6110 35.8073 66.9183 74.6055 77.8084 133.6400 174.1687 189.1201 197.6493 202.9482 203.6106 245.9012 278.7109 310.7682 316.8231 333.3083 351.5240 379.2565 399.5132 415.3002 456.9050 457.9009 472.4288 512.4448 558.3286 583.1111 598.2277 616.0587 627.7984 644.4209 666.6294 702.9236 704.2445 734.5652 756.8539 774.6941 799.1738 827.9919 828.2251 856.5425 885.2173 888.4524 892.3166 897.1804 939.3697 962.9117 963.4123 982.0106 982.8574 990.4477 1001.2118 1013.9047 1027.7011 1052.4907 1053.5219 1081.9183 1113.1791 1118.7151 1153.8921 1172.2701 1178.2362 1181.8647 1189.7681 1227.9520 1259.8933 1264.0867 1296.5272 1327.5367 1354.7949 1383.0092 1383.5161 1391.0458 1407.1789 1435.3097 1450.5222 1471.1503 1481.1043 1577.9442 1580.2959 1593.0362 1601.9713 1603.9479 1612.5233 3120.6754 3129.1133 3143.0327 3149.8564 3150.2392 3160.8071 3161.0853 3163.1160 3175.2832 3175.4229 3181.1766 3560.9825</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">3.8787 7.4545 6.8774 26.1615 4.6036 5.9111 6.7301 7.0809 6.7194 5.5444 11.5761 4.4795 5.4304 6.6459 1.8204 2.3290 6.3688 4.0230 5.3778 2.8330 3.1116 6.4618 3.2973 7.2773 3.5081 5.3406 4.2002 4.7106 6.4252 8.0482 6.5300 6.8659 6.4525 1.7973 5.0881 2.2779 2.8315 6.4320 1.3653 1.4505 1.2575 1.4199 3.4468 1.6431 3.6652 1.7182 1.4425 1.3670 6.5786 1.3748 6.2826 1.3232 5.8779 2.2018 2.0375 2.2585 1.6513 1.9857 1.6979 1.8987 1.0610 2.1138 2.3656 1.1762 2.5534 1.3853 1.3428 1.7361 1.4322 8.3316 3.5421 9.1027 6.3721 2.7623 2.2266 2.6058 4.8226 2.3007 9.0980 7.5952 6.3769 7.8419 7.7058 6.1014 1.0861 1.0879 1.0938 1.0898 1.0899 1.0929 1.0992 1.0928 1.0961 1.0961 1.0950 1.0661</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0009 0.0050 0.0052 0.0690 0.0151 0.0211 0.0708 0.1266 0.1416 0.1276 0.2809 0.1094 0.1935 0.3042 0.1036 0.1377 0.4169 0.2929 0.4557 0.2664 0.3162 0.7948 0.4073 0.9570 0.5428 0.9809 0.8414 0.9932 1.4367 1.8689 1.5977 1.7977 1.8784 0.5252 1.6176 0.7688 1.0012 2.4204 0.5515 0.5862 0.5436 0.6556 1.6030 0.7708 1.7382 0.8933 0.7880 0.7475 3.7378 0.7825 3.6312 0.7815 3.5601 1.3701 1.3298 1.4769 1.1388 1.4498 1.2520 1.4895 0.8590 1.7290 1.9468 0.9810 2.2685 1.2956 1.2642 1.7195 1.4871 9.0100 3.9917 10.2657 7.2647 3.2227 2.7027 3.2303 6.1496 2.9736 13.3468 11.1754 9.5347 11.8571 11.6801 9.3473 6.2318 6.2760 6.3661 6.3705 6.3728 6.4331 6.4712 6.4422 6.5112 6.5120 6.5290 7.9648</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">0.0222 0.1853 0.0028 0.0290 0.8441 0.0664 0.3679 0.0075 2.8176 0.5002 0.6896 0.2047 1.9104 1.6797 35.4784 84.5453 1.3630 19.3751 3.3671 1.3477 12.1505 5.1593 6.7019 3.5658 1.0256 12.8590 29.5569 0.0672 0.0149 10.3027 20.3063 8.3715 5.9216 36.2964 2.9201 60.2423 30.7420 43.5639 0.0047 90.6270 0.0029 36.2382 35.7153 0.0113 16.7108 1.8261 3.9235 0.1350 73.7112 0.0557 0.7720 0.0409 46.4141 11.6480 22.3615 22.9352 0.6295 5.5379 15.2101 47.1644 0.1931 4.3614 0.5778 8.6275 2.3478 4.0518 0.0025 22.3017 35.3444 20.4316 9.9195 2.3031 0.1389 65.3458 18.2391 86.3152 3.3003 20.9295 7.9390 39.6237 0.6606 83.2561 5.6419 11.8186 6.3839 3.4237 32.6583 0.7019 4.0422 1.2006 27.9706 2.4993 4.9616 0.9731 6.6410 15.9982</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">35 35 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        y3="-1.221031"
                        z3="-0.513477"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.211858"
                        y3="1.161512"
                        z3="-0.545398"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.441596"
                        y3="-0.774251"
                        z3="-0.000597"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.454405"
                        y3="0.706883"
                        z3="-0.020258"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.044432"
                        y3="-0.005238"
                        z3="-0.158677"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.0928"
                        y3="-2.59002"
                        z3="-0.621825"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.048285"
                        y3="2.531916"
                        z3="-0.68985"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.425249"
                        y3="-1.695846"
                        z3="0.413855"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.453879"
                        y3="1.621889"
                        z3="0.370265"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.056256"
                        y3="0.017936"
                        z3="1.259222"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.270408"
                        y3="-0.008845"
                        z3="-0.863646"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.885762"
                        y3="-3.532302"
                        z3="-0.214513"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.946424"
                        y3="3.467506"
                        z3="-0.306957"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.120169"
                        y3="-3.069369"
                        z3="0.295039"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.172644"
                        y3="2.996909"
                        z3="0.215163"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.278939"
                        y3="0.036813"
                        z3="1.96215"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.49552"
                        y3="0.010254"
                        z3="-0.156501"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.505569"
                        y3="0.032993"
                        z3="1.255782"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.056574"
                        y3="-2.932847"
                        z3="-1.011263"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.005894"
                        y3="2.881231"
                        z3="-1.088619"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.390132"
                        y3="-1.370705"
                        z3="0.812913"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.412938"
                        y3="1.290713"
                        z3="0.778357"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.170857"
                        y3="-0.058177"
                        z3="-2.854859"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.110064"
                        y3="0.02137"
                        z3="1.813974"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.25173"
                        y3="-0.02642"
                        z3="-1.956083"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.689543"
                        y3="-4.605364"
                        z3="-0.28897"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.768795"
                        y3="4.541474"
                        z3="-0.409741"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.27687"
                        y3="0.054466"
                        z3="3.057738"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.440686"
                        y3="0.007313"
                        z3="-0.711274"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.455516"
                        y3="0.047663"
                        z3="1.801752"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">404.01069999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H12Br2O/c20-13-6-8-17-15(10-13)16-11-14(21)7-9-18(16)19(17,22)12-4-2-1-3-5-12/h1-11,22H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,14,15,16,17,10,11,12,13,9,18,19,7,8,5,6,4,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34BrBrOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s4;s5;s6;s7;s8;s9;s9;s10;s11;s1s12s16;s2s13s17;s14;s15;s20s21;s10;s11;s12;s13;s3;s14;s15;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
