<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000289393</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Apr-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="0.87194"
                        y3="3.47379"
                        z3="-0.05337"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.09159"
                        y3="-2.25294"
                        z3="0.00265"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.67858"
                        y3="0.97967"
                        z3="-0.06739"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.58414"
                        y3="-1.25004"
                        z3="-0.03734"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.82392"
                        y3="-0.74121"
                        z3="0.00235"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.2864"
                        y3="0.60129"
                        z3="-0.01085"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.59715"
                        y3="-0.99094"
                        z3="-0.00913"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.52245"
                        y3="0.05011"
                        z3="-0.03276"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.30877"
                        y3="1.65298"
                        z3="-0.03505"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.76421"
                        y3="-1.81395"
                        z3="0.02653"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.03695"
                        y3="1.39324"
                        z3="-0.04564"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.69631"
                        y3="0.83428"
                        z3="0.00058"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.11338"
                        y3="-1.56206"
                        z3="0.0371"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.58079"
                        y3="-0.2177"
                        z3="0.02381"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.96693"
                        y3="-0.21156"
                        z3="-0.04442"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.78314"
                        y3="2.20104"
                        z3="-0.06422"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.38579"
                        y3="-2.83916"
                        z3="0.03644"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.07143"
                        y3="1.8605"
                        z3="-0.00932"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.83825"
                        y3="-2.3750"
                        z3="0.05557"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.65716"
                        y3="-0.03681"
                        z3="0.03242"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.37097"
                        y3="-2.95044"
                        z3="0.0195"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.65997"
                        y3="0.82311"
                        z3="-0.07556"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
               </bondArray>
               <formula concise="C11H7BrO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.01989999999984</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/C11H7BrO3/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,13-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,12,10,11,6,5,8,9,7,15,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:22BrOOO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s2s5;s7;s1s6;s5;s8s9;s6;s10;s12s13;s3s4s8;s11;s10;s12;s13;s14;s2;s3;/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-21119.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=000289393.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000289393</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            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 cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 2 3 3 4 5 5 5 6 6 7 8 8 9 10 10 11 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">9 7 21 15 22 15 6 7 10 9 12 8 11 15 11 13 17 16 14 18 14 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.906 1.3555 1.003 1.3878 0.9938 1.2081 1.42 1.4429 1.4267 1.4361 1.4291 1.393 1.4282 1.468 1.3706 1.3725 1.0929 1.0999 1.3746 1.0927 1.4234 1.0893 1.0915</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">7 15 6 6 7 5 5 9 2 2 5 7 7 11 1 1 6 5 5 13 8 8 9 6 6 14 10 10 14 12 12 13 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">2 3 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">21 22 7 10 10 9 12 12 5 8 8 11 15 15 6 11 11 13 17 17 9 16 16 14 18 18 14 19 19 13 20 20 4 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">112.6757 111.7947 118.9677 119.7603 121.2719 118.0862 118.3844 123.5293 121.3547 116.9778 121.6675 118.4995 121.3663 120.1342 119.9078 118.1037 121.9885 120.6635 118.5086 120.8278 120.7905 117.4015 121.808 120.6763 119.4554 119.8682 119.7393 121.1499 119.1108 120.7761 120.5203 118.7036 118.4225 110.5907 130.9867</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">21 21 22 22 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 5 5 9 9 2 2 5 5 7 7 15 15 7 7 11 11 1 1 6 6 5 5 17 17 6 6 18 18 10 10 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">7 7 15 15 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 12 12 12 12 8 8 8 8 11 11 11 11 15 15 15 15 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">5 8 4 8 9 12 9 12 2 8 2 8 13 17 13 17 1 11 1 11 14 18 14 18 11 15 11 15 9 16 9 16 3 4 3 4 8 16 8 16 14 19 14 19 13 20 13 20 12 20 12 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">-0.0022 179.9978 0.0039 -179.9984 0.005 -179.9926 -179.9964 0.006 -179.9998 0.0001 0.0016 -179.9985 -0.0049 179.9942 179.9937 -0.0073 179.9918 -0.0066 -0.0107 179.9909 -0.0019 179.9977 -179.9994 0.0002 179.996 -0.0043 -0.004 179.9957 0.0025 -179.9971 -179.9972 0.0032 179.9812 -0.0216 -0.0191 179.9781 -179.9956 0.004 0.0028 -179.9976 -0.0004 179.9984 -179.9994 -0.0006 -0.0033 179.9954 179.997 -0.0043 0.0046 -179.9942 -179.9943 0.0069</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">120</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 5356 NPrTT= 27582 LenC2= 5014 LenP2D= 17460.</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= 165 RedAO= T EigKep= 2.22D-04 NBF= 165</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165</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 4 out of a maximum of 120</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="60">0.01189 0.01383 0.01642 0.01688 0.01703 0.01725 0.01853 0.01869 0.01912 0.01952 0.01969 0.02009 0.02065 0.02076 0.02103 0.02168 0.02200 0.02267 0.02281 0.12741 0.16000 0.16000 0.16000 0.16011 0.16160 0.16307 0.18360 0.21883 0.22195 0.23058 0.24142 0.24751 0.25000 0.25000 0.25000 0.25172 0.25433 0.31891 0.33774 0.34490 0.34505 0.34642 0.34895 0.36998 0.37737 0.38426 0.39204 0.40067 0.40774 0.41782 0.43320 0.46691 0.47321 0.48354 0.48451 0.49264 0.49844 0.50332 0.53432 0.94805</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.66472687D-06.</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">0.00183837 0.00000234 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000184 0.00000007 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="110">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="110">3.71673 2.62196 1.86988 2.67954 1.87912 2.36573 2.74185 2.73997 2.70910 2.71610 2.70488 2.67010 2.71209 2.80953 2.61669 2.63867 2.07685 2.06184 2.63865 2.06717 2.69687 2.06856 2.06905 1.94765 1.87829 2.09252 2.06806 2.12261 2.05100 2.07325 2.15894 2.11474 2.06564 2.10280 2.07522 2.13394 2.07402 2.10131 2.05380 2.12808 2.12024 2.11345 2.04949 2.11675 2.05125 2.11519 2.11549 2.06779 2.09990 2.09123 2.09711 2.09484 2.09810 2.09481 2.09028 2.10354 1.93585 2.24380 -0.00080 3.14088 -0.00007 3.14157 0.00006 -3.14158 -3.14152 0.00002 3.14143 -0.00026 -0.00017 3.14133 -0.00008 3.14136 3.14152 -0.00023 -3.14116 0.00018 0.00048 -3.14136 0.00005 -3.14154 -3.14159 0.00000 -3.14147 -0.00010 0.00021 3.14158 0.00003 3.14151 -3.14135 0.00014 3.14144 -0.00010 -0.00038 3.14127 3.14112 -0.00036 -0.00023 3.14147 0.00007 3.14158 -3.14137 0.00014 -0.00007 3.14158 3.14153 -0.00001 0.00000 3.14154 -3.14151 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="110">0.00018 0.00017 0.00051 -0.00024 -0.00006 -0.00075 0.00019 0.00028 0.00013 0.00024 0.00003 -0.00053 0.00071 -0.00040 0.00009 -0.00009 -0.00004 -0.00019 -0.00003 -0.00004 -0.00020 -0.00003 -0.00005 0.00041 0.00037 -0.00020 -0.00005 0.00025 0.00010 -0.00011 0.00001 0.00031 -0.00063 0.00032 -0.00013 -0.00053 0.00065 -0.00001 0.00011 -0.00010 0.00005 -0.00003 -0.00002 0.00000 0.00005 -0.00005 0.00005 0.00008 -0.00013 -0.00001 -0.00002 0.00003 0.00008 -0.00004 -0.00004 -0.00031 0.00041 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="110">-0.00007 -0.00050 -0.00021 0.00014 -0.00019 -0.00049 -0.00043 0.00045 0.00047 0.00033 0.00040 0.00012 0.00033 0.00100 0.00012 -0.00019 -0.00004 -0.00018 -0.00009 -0.00001 0.00039 0.00003 0.00005 0.00080 0.00131 -0.00009 0.00026 -0.00017 0.00043 -0.00012 -0.00031 0.00033 -0.00039 0.00006 -0.00029 -0.00076 0.00105 0.00009 0.00045 -0.00055 -0.00011 -0.00066 0.00077 0.00044 -0.00030 -0.00014 -0.00007 0.00017 -0.00010 -0.00012 0.00055 -0.00043 0.00015 0.00030 -0.00045 0.00013 0.00040 -0.00053 0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 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.quad" size="110">0.00093 0.00082 0.00129 -0.00075 0.00006 -0.00019 0.00089 0.00010 -0.00022 0.00024 -0.00037 -0.00113 0.00106 -0.00238 0.00000 -0.00002 -0.00007 -0.00023 -0.00002 -0.00009 -0.00091 -0.00013 -0.00020 0.00156 0.00043 -0.00068 -0.00034 0.00102 -0.00003 -0.00027 0.00030 0.00066 -0.00155 0.00089 -0.00007 -0.00068 0.00076 -0.00017 -0.00016 0.00033 0.00030 0.00057 -0.00087 -0.00043 0.00055 -0.00013 0.00027 0.00030 -0.00057 -0.00002 -0.00066 0.00068 0.00006 -0.00044 0.00037 -0.00091 0.00039 0.00052 -0.00015 -0.00014 0.00009 -0.00009 0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00003 -0.00003 -0.00004 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00016 -0.00004 0.00017 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="110">0.00087 0.00032 0.00107 -0.00061 -0.00014 -0.00068 0.00046 0.00054 0.00025 0.00057 0.00004 -0.00101 0.00139 -0.00138 0.00013 -0.00021 -0.00012 -0.00041 -0.00011 -0.00011 -0.00052 -0.00010 -0.00015 0.00236 0.00173 -0.00077 -0.00008 0.00085 0.00040 -0.00039 -0.00002 0.00100 -0.00194 0.00095 -0.00036 -0.00144 0.00180 -0.00007 0.00030 -0.00022 0.00019 -0.00009 -0.00010 0.00001 0.00025 -0.00026 0.00020 0.00047 -0.00067 -0.00014 -0.00011 0.00025 0.00022 -0.00014 -0.00008 -0.00079 0.00080 -0.00001 -0.00012 -0.00011 0.00010 -0.00009 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00003 -0.00002 -0.00004 -0.00002 -0.00003 -0.00001 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00015 -0.00006 0.00017 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="110">3.71760 2.62228 1.87095 2.67892 1.87898 2.36505 2.74232 2.74052 2.70935 2.71667 2.70491 2.66909 2.71349 2.80815 2.61681 2.63846 2.07673 2.06143 2.63855 2.06706 2.69635 2.06846 2.06890 1.95001 1.88003 2.09175 2.06798 2.12346 2.05140 2.07286 2.15892 2.11574 2.06370 2.10375 2.07486 2.13250 2.07582 2.10123 2.05410 2.12785 2.12043 2.11336 2.04940 2.11676 2.05150 2.11492 2.11570 2.06826 2.09923 2.09109 2.09700 2.09509 2.09832 2.09467 2.09020 2.10275 1.93665 2.24378 -0.00092 3.14078 0.00004 3.14149 0.00008 -3.14157 -3.14149 0.00004 3.14142 -0.00028 -0.00019 3.14129 -0.00010 3.14132 3.14151 -0.00025 -3.14120 0.00017 0.00045 -3.14136 0.00004 -3.14155 3.14158 -0.00002 -3.14147 -0.00008 0.00023 -3.14157 0.00002 3.14152 -3.14137 0.00013 3.14159 -0.00016 -0.00021 3.14123 3.14115 -0.00035 -0.00023 3.14146 0.00008 3.14158 -3.14136 0.00015 -0.00007 3.14159 3.14152 -0.00001 0.00001 3.14154 -3.14150 0.00003</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">0.000747 0.000197 0.009712 0.001839</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">-5.438261e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 2 3 3 4 5 5 5 6 6 7 8 8 9 10 10 11 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">9 7 21 15 22 15 6 7 10 9 12 8 11 15 11 13 17 16 14 18 14 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.9668 1.3875 0.9895 1.4179 0.9944 1.2519 1.4509 1.4499 1.4336 1.4373 1.4314 1.413 1.4352 1.4867 1.3847 1.3963 1.099 1.0911 1.3963 1.0939 1.4271 1.0946 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0005|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0007|-DE/DX =    0.0002|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0005|-DE/DX =    0.0007|-DE/DX =   -0.0004|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">7 15 6 6 7 5 5 9 2 2 5 7 7 11 1 1 6 5 5 13 8 8 9 6 6 14 10 10 14 12 12 13 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">2 3 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">21 22 7 10 10 9 12 12 5 8 8 11 15 15 6 11 11 13 17 17 9 16 16 14 18 18 14 19 19 13 20 20 4 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">111.5921 107.6183 119.8925 118.491 121.6165 117.5134 118.7885 123.6982 121.1659 118.3524 120.4817 118.9016 122.266 118.8323 120.3961 117.6741 121.9299 121.4806 121.092 117.4274 121.281 117.5278 121.1912 121.2089 118.4759 120.3152 119.8187 120.1555 120.0257 120.2123 120.0236 119.7641 120.5238 110.9162 128.56</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0004|-DE/DX =    0.0004|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0006|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0005|-DE/DX =    0.0007|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0004|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">21 21 22 22 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 5 5 9 9 2 2 5 5 7 7 15 15 7 7 11 11 1 1 6 6 5 5 17 17 6 6 18 18 10 10 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">7 7 15 15 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 12 12 12 12 8 8 8 8 11 11 11 11 15 15 15 15 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="51">5 8 4 8 9 12 9 12 2 8 2 8 13 17 13 17 1 11 1 11 14 18 14 18 11 15 11 15 9 16 9 16 3 4 3 4 8 16 8 16 14 19 14 19 13 20 13 20 12 20 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="51">-0.0459 179.9593 -0.0039 179.9989 0.0035 -179.9992 -179.9961 0.0012 179.9906 -0.0147 -0.0098 179.9849 -0.0048 179.9864 179.9957 -0.0132 -179.9753 0.0104 0.0276 -179.9868 0.003 -179.997 180.0002 0.0001 -179.9929 -0.0059 0.0122 -180.0007 0.0016 179.9954 -179.9859 0.0079 179.9912 -0.0057 -0.0217 179.9813 179.9728 -0.0208 -0.0132 179.9932 0.0041 179.9994 -179.9874 0.0079 -0.0038 179.9995 179.9962 -0.0004 0.0003 179.9969 -179.9951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.871936"
                                 y3="3.473787"
                                 z3="-0.053371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.091593"
                                 y3="-2.252939"
                                 z3="0.002652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.678576"
                                 y3="0.979668"
                                 z3="-0.067386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.584138"
                                 y3="-1.250035"
                                 z3="-0.037344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.823924"
                                 y3="-0.741213"
                                 z3="0.002347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.2864"
                                 y3="0.601288"
                                 z3="-0.010846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.597145"
                                 y3="-0.990935"
                                 z3="-0.00913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.52245"
                                 y3="0.050113"
                                 z3="-0.032761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.308767"
                                 y3="1.652977"
                                 z3="-0.035052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.764212"
                                 y3="-1.813945"
                                 z3="0.026527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.03695"
                                 y3="1.393243"
                                 z3="-0.045638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.696308"
                                 y3="0.834276"
                                 z3="0.000577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.113384"
                                 y3="-1.562064"
                                 z3="0.037095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.580791"
                                 y3="-0.217696"
                                 z3="0.023814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.966931"
                                 y3="-0.21156"
                                 z3="-0.044415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.783135"
                                 y3="2.20104"
                                 z3="-0.06422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.385789"
                                 y3="-2.839158"
                                 z3="0.036437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.071431"
                                 y3="1.860503"
                                 z3="-0.009323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.838252"
                                 y3="-2.375004"
                                 z3="0.055572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.657164"
                                 y3="-0.036814"
                                 z3="0.032419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.370974"
                                 y3="-2.950437"
                                 z3="0.0195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.659966"
                                 y3="0.823106"
                                 z3="-0.075555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                        </bondArray>
                        <formula concise="C11H7BrO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.01989999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H7BrO3/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,13-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,12,10,11,6,5,8,9,7,15,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:22BrOOO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s2s5;s7;s1s6;s5;s8s9;s6;s10;s12s13;s3s4s8;s11;s10;s12;s13;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5412703 0.3902097 0.2267455</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="165">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="165">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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="165">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="165">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  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  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="165">1.21233 0.79451 1.34445 0.97033 1.35890 0.49776 0.19527 0.54865 0.02507 0.00735 0.01992 1.13229 0.85940 0.95219 0.89098 1.18202 0.99331 1.29048 0.36930 0.18714 0.49669 1.13229 0.85948 0.94581 0.88229 1.02564 1.17180 1.27248 0.25550 0.39072 0.52723 1.13245 0.85920 0.97467 0.83528 1.23988 1.15301 1.01590 0.35361 0.26706 0.35999 1.17424 0.81380 0.74718 0.44427 0.90577 0.92386 0.81667 -0.06276 -0.23938 0.23318 1.17432 0.81377 0.75587 0.42654 0.93180 0.90826 0.78265 -0.09363 -0.50233 0.18396 1.17438 0.81370 0.77336 0.34448 0.94899 0.80782 0.79707 0.16367 0.03349 0.18664 1.17420 0.81393 0.74761 0.43445 0.89023 0.91989 0.85052 -0.02849 -0.17916 0.25634 1.17437 0.81384 0.73081 0.75901 0.94315 0.78338 0.85477 0.25364 -0.08977 0.29391 1.17432 0.81401 0.74960 0.52452 0.93557 0.92203 0.77969 0.07054 0.10507 0.25774 1.17436 0.81389 0.75286 0.55663 0.94194 0.93342 0.74904 0.01682 0.12556 0.19368 1.17435 0.81395 0.75479 0.53947 0.91279 0.96339 0.75234 0.05127 0.20381 0.23457 1.17437 0.81410 0.75402 0.53824 0.93624 0.93205 0.75575 0.06837 0.08169 0.22795 1.17439 0.81410 0.75708 0.52533 0.95345 0.91754 0.74803 0.14646 -0.03119 0.23563 1.17452 0.81383 0.80307 0.18797 0.91805 0.82041 0.75410 0.15030 0.10190 0.16501 0.50305 0.19698 0.52231 0.29921 0.51164 0.22870 0.51748 0.24047 0.51680 0.24258 0.47630 0.16378 0.47036 0.14469</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.2190 -1.3693 0.0523</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4985</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-84.0879 -91.2147 -98.4534</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-12.5616 0.2623 -0.2084</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.1641 0.0373 -7.2014 -12.5616 0.2623 -0.2084</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-21.1852 -127.9261 5.5086 20.5237 5.9676 1.4715 -19.3818 -33.1482 2.5198 0.0826</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2294.6148 -1819.9472 -109.9280 -264.5828 -3.9238 -105.6913 10.6785 -13.4285 14.1716 -822.0489 -517.9413 -363.7422 1.5286 -4.1538 -17.0433</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="0.873011"
                                 y3="3.544075"
                                 z3="-0.055426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.104521"
                                 y3="-2.320784"
                                 z3="0.003128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.709942"
                                 y3="1.052251"
                                 z3="-0.068409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.633284"
                                 y3="-1.265965"
                                 z3="-0.037369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.811647"
                                 y3="-0.759393"
                                 z3="0.002402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.29422"
                                 y3="0.608865"
                                 z3="-0.01093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.614087"
                                 y3="-1.022926"
                                 z3="-0.008981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.540029"
                                 y3="0.044088"
                                 z3="-0.032697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.312953"
                                 y3="1.658797"
                                 z3="-0.035231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.77237"
                                 y3="-1.823166"
                                 z3="0.02676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.045626"
                                 y3="1.391358"
                                 z3="-0.045575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.70644"
                                 y3="0.841857"
                                 z3="0.000705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.14479"
                                 y3="-1.566121"
                                 z3="0.037583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.614519"
                                 y3="-0.218582"
                                 z3="0.024378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.009659"
                                 y3="-0.180485"
                                 z3="-0.045067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.780185"
                                 y3="2.197918"
                                 z3="-0.063934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.454247"
                                 y3="-2.87508"
                                 z3="0.037787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.064634"
                                 y3="1.8754"
                                 z3="-0.009382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.859378"
                                 y3="-2.395123"
                                 z3="0.05622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.690858"
                                 y3="-0.018052"
                                 z3="0.032931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.372611"
                                 y3="-2.986487"
                                 z3="0.018867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.682623"
                                 y3="0.845754"
                                 z3="-0.075861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                        </bondArray>
                        <formula concise="C11H7BrO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.01989999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H7BrO3/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,13-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,12,10,11,6,5,8,9,7,15,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:22BrOOO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s2s5;s7;s1s6;s5;s8s9;s6;s10;s12s13;s3s4s8;s11;s10;s12;s13;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 6.189559 0.000000 5.216590 4.262710 0.000000 6.591169 2.740242 2.319691 0.000000 4.304295 2.471769 4.871533 4.473881 0.000000 2.965612 3.786424 5.024095 5.272190 1.450926 0.000000 4.803241 1.387482 3.727493 3.029096 1.449930 2.510853 0.000000 4.251258 2.404905 2.392945 2.469408 2.485396 2.890055 1.412958 0.000000 1.966811 4.224663 4.068499 4.911927 2.469364 1.437300 2.837558 2.457812 0.000000 5.442690 2.919707 6.191351 5.434675 1.433595 2.478875 2.517308 3.802915 3.775951 0.000000 2.883653 3.712929 2.685906 3.709098 2.842094 2.467463 2.452821 1.435178 1.384691 4.275453 0.000000 3.265976 4.952346 6.420203 6.681053 2.480776 1.431358 3.808335 4.320886 2.529321 2.824095 3.792373 0.000000 5.593187 4.315942 7.338560 6.785131 2.468928 2.856139 3.798209 4.954316 4.292400 1.396326 5.129638 2.447829 0.000000 4.656160 5.166144 7.434470 7.323351 2.854654 2.463676 4.304555 5.161552 3.798479 2.442991 4.930897 1.396316 1.427123 0.000000 5.380296 2.865790 1.417949 1.251892 3.865200 4.375799 2.539640 1.486741 3.797738 5.056814 2.515575 5.806985 6.309046 6.624651 0.000000 2.975174 4.569430 2.244222 3.928507 3.932898 3.461194 3.425878 2.167403 2.161643 5.366376 1.091079 4.687525 6.199490 5.911861 2.677455 0.000000 6.446090 2.618346 6.488763 5.336466 2.211406 3.487959 2.776809 4.182368 4.675888 1.099022 4.945585 3.922370 2.138063 3.424024 5.214802 6.017242 0.000000 2.754961 5.915232 6.824656 7.398045 3.466732 2.176805 4.683299 4.955519 2.760314 3.917990 4.138822 1.093899 3.442775 2.165242 6.412876 4.855849 5.016237 0.000000 6.648679 4.964739 8.318324 7.577845 3.459360 3.950758 4.679643 5.925475 5.386999 2.164163 6.197327 3.436624 1.094636 2.190502 7.217932 7.274279 2.452622 4.344340 0.000000 5.222310 6.236176 8.469313 8.417457 3.949532 3.454287 5.399442 6.231543 4.688552 3.431625 5.907610 2.162960 2.187890 1.094894 7.702626 6.840637 4.317209 2.496309 2.518406 0.000000 6.648710 0.989496 5.239924 3.687188 2.522436 3.963051 1.978550 3.248063 4.695913 2.440148 4.429744 4.912953 3.793402 4.853713 3.851202 5.372726 1.830349 5.954276 4.273269 5.869457 0.000000 6.176279 4.778704 0.994387 2.358378 5.724476 5.981888 4.477658 3.243520 5.061469 6.985743 3.677818 7.389461 8.191362 8.365728 1.962886 3.201974 7.177652 7.815662 9.137095 9.413827 5.768124 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5244693 0.3806039 0.2205513</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= 161 161 161 161 161 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 5356 NPrTT= 27582 LenC2= 5001 LenP2D= 17380.</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= 165 RedAO= T EigKep= 2.37D-04 NBF= 165</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165</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= 161 161 161 161 161 MxSgAt= 22 MxSgA2= 22.</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">-661.352557036265</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.337834126776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.014722909488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.517186293564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.179352166788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.470998125948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.046188167616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.597604764617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126606638669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.609791773957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012187009341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.610686873652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000895099695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.610970070674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000283197022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.610980346064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010275390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.610983120424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002774360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.610983269373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000148949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.610983298175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.610983299414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.610983299670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.610983299693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.610983299724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-661.610983300</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.503630817654e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.331624845829e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.123954154357e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=96172674.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      102249 IEndB=      102249 NGot=   939524096 MDV=   845638488</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   845638488 LenY=   845610822</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  13695 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.26645401e+00 -5.38736803e-01 2.05636877e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x: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:integer" dictRef="x:elementType" size="22">35 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005998366 0.021668110 -0.000233421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001537533 -0.034774956 0.000490469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007298455 0.032271931 -0.000495008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026900501 -0.066945832 0.000592694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008671319 -0.008164295 0.000018511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005306903 0.014257159 -0.000138510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009120898 0.004967979 0.000019649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003334606 0.007393744 -0.000061050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006795207 -0.008771990 0.000192901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017636063 -0.001152505 -0.000168591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016234445 0.004205603 -0.000220947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006586746 0.013283586 -0.000240418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016547568 -0.002069751 0.000197347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013396202 -0.010132881 0.000272463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014915550 0.041918195 -0.000396906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004518417 -0.004053470 0.000105363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004510365 -0.005576027 0.000126542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001078889 0.000934413 -0.000022279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001619890 -0.003425904 0.000059511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002213676 0.001264011 0.000008379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008942963 0.007441398 -0.000203078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003534200 -0.004538519 0.000096380</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066945832</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013663534</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">-661.620659882440</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.620774698244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000114815803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.620752787409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000021910835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.620781417801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028630392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.620782754562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001336761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.620782812528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.620782838919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.620782840732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.620782840957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.620782840979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.620782840989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-661.620782841</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.496679054802e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.308457817357e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.112753097018e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=96172674.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      102249 IEndB=      102249 NGot=   939524096 MDV=   845638488</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   845638488 LenY=   845610822</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  13695 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="165">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="165">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="165">-18.818584 -18.805282 -18.761813 -10.038204 -10.004173 -9.970339 -9.952865 -9.952547 -9.944663 -9.942368 -9.934818 -9.932942 -9.931572 -9.929711 -1.011702 -1.002956 -0.929801 -0.827990 -0.784369 -0.761730 -0.713676 -0.712533 -0.675533 -0.627522 -0.596242 -0.570230 -0.545612 -0.528973 -0.496147 -0.468056 -0.451838 -0.437024 -0.417047 -0.412378 -0.409768 -0.409114 -0.384642 -0.380437 -0.366666 -0.347377 -0.346671 -0.337690 -0.326379 -0.322549 -0.321238 -0.271522 -0.270367 -0.261809 -0.256741 -0.250892 -0.226031 -0.204467 -0.104468 -0.082885 -0.054267 -0.035796 -0.018921 0.006677 0.036724 0.043217 0.046851 0.052669 0.055906 0.086728 0.112541 0.117330 0.118256 0.129130 0.145838 0.160207 0.176963 0.180576 0.195329 0.201320 0.215257 0.220733 0.224030 0.240057 0.244199 0.264447 0.264490 0.274843 0.304126 0.306922 0.312003 0.322295 0.328360 0.337967 0.338924 0.352215 0.358155 0.366694 0.371698 0.377535 0.384914 0.387005 0.390309 0.403059 0.409074 0.420156 0.427678 0.437060 0.448980 0.458577 0.461025 0.479862 0.489012 0.494963 0.510807 0.531746 0.555321 0.566290 0.579657 0.600617 0.603591 0.617443 0.642039 0.658331 0.671303 0.706268 0.728805 0.745352 0.756442 0.783655 0.799690 0.803766 0.812560 0.845588 0.881245 0.898863 0.916629 0.939575 0.973349 0.992678 1.001991 1.046529 1.080616 1.104775 1.119733 1.129326 1.153897 1.183359 1.203969 1.217417 1.297702 1.406063 1.441123 1.591699 1.711361 1.728656 8.080107 22.216094 22.443864 22.497007 22.548360 22.567104 22.593188 22.656133 22.666880 22.718650 22.743601 22.777533 41.461417 41.498984 41.549066</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="165">29.115920 29.116432 29.116849 15.956984 15.955193 15.955470 15.953702 15.953111 15.953434 15.954454 15.955462 15.955470 15.952999 15.953924 2.488814 2.583094 2.857621 1.473249 1.381224 1.138400 1.563481 1.556412 1.621578 1.692496 1.558586 1.632181 1.822344 1.327161 1.591063 1.486337 1.527914 1.427037 1.274780 1.557560 2.066142 1.245160 1.623095 1.411761 1.417756 1.464201 1.840048 2.004506 1.658183 1.862567 1.001028 2.318920 1.428934 0.786259 1.035995 1.266580 2.527816 1.464266 1.712047 1.524172 1.469948 1.802004 1.704639 1.612020 0.896269 1.307613 1.004703 0.408798 0.812586 1.409126 1.299416 2.034677 1.990224 1.324816 2.232733 1.560182 1.717342 1.556609 1.405867 1.255127 1.525083 1.577788 1.301869 1.829763 1.256530 1.345114 1.270465 1.779222 1.351257 1.325119 1.918693 2.139239 1.689802 1.676687 1.432512 1.446267 1.549585 1.441883 2.222486 2.056604 1.976222 1.514146 2.179843 1.979159 1.716159 1.495738 2.089942 2.023293 1.498902 1.751650 1.103346 2.642706 2.484379 1.526565 1.910924 2.783260 1.651504 2.092261 1.996443 2.586721 2.639141 3.473351 2.635892 2.665993 2.871500 2.311411 2.560396 2.324512 2.374088 2.391389 2.591942 2.231230 2.505259 3.022521 2.623129 2.847120 2.784955 2.927149 2.945388 2.952023 2.926612 2.987756 2.914417 2.980488 2.702382 2.931346 2.885142 2.967899 3.036211 2.806252 2.821966 2.886929 2.876841 4.851445 5.057275 5.197215 3.527791 57.408282 57.406272 57.400388 57.398834 57.401791 57.409355 57.403149 57.399086 57.395971 57.389723 57.376818 105.853078 105.846281 105.841366</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.496679054802D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT685.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-13T13:41:44.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 O O O C C C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.025465 -0.353794 -0.463226 -0.191064 0.243164 0.618793 -0.043610 0.120491 -0.517111 -0.333091 -0.258214 -0.400726 -0.282758 -0.240817 0.110851 0.299972 0.178478 0.259658 0.242049 0.240611 0.359926 0.384953</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-9.97034 -9.95287 -9.95255 -9.94466 -9.94237 -9.93482 -9.93294 -9.93157 -9.92971 -1.01170 -1.00296 -0.92980 -0.82799 -0.78437 -0.76173 -0.71368 -0.71253 -0.67553 -0.62752 -0.59624 -0.57023 -0.54561 -0.52897 -0.49615 -0.46806 -0.45184 -0.43702 -0.41705 -0.41238 -0.40977 -0.40911 -0.38464 -0.38044 -0.36667 -0.34738 -0.34667 -0.33769 -0.32638 -0.32255 -0.32124 -0.27152 -0.27037 -0.26181 -0.25674 -0.25089 -0.22603 -0.20447</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="113">-0.10447 -0.08288 -0.05427 -0.03580 -0.01892 0.00668 0.03672 0.04322 0.04685 0.05267 0.05591 0.08673 0.11254 0.11733 0.11826 0.12913 0.14584 0.16021 0.17696 0.18058 0.19533 0.20132 0.21526 0.22073 0.22403 0.24006 0.24420 0.26445 0.26449 0.27484 0.30413 0.30692 0.31200 0.32229 0.32836 0.33797 0.33892 0.35222 0.35816 0.36669 0.37170 0.37754 0.38491 0.38701 0.39031 0.40306 0.40907 0.42016 0.42768 0.43706 0.44898 0.45858 0.46102 0.47986 0.48901 0.49496 0.51081 0.53175 0.55532 0.56629 0.57966 0.60062 0.60359 0.61744 0.64204 0.65833 0.67130 0.70627 0.72881 0.74535 0.75644 0.78366 0.79969 0.80377 0.81256 0.84559 0.88124 0.89886 0.91663 0.93958 0.97335 0.99268 1.00199 1.04653 1.08062 1.10478 1.11973 1.12933 1.15390 1.18336 1.20397 1.21742 1.29770 1.40606 1.44112 1.59170 1.71136 1.72866 8.08011 22.21609 22.44386 22.49701 22.54836 22.56710 22.59319 22.65613 22.66688 22.71865 22.74360 22.77753 41.46142 41.49898 41.54907</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="165">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="165">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="165">-18.81858 -18.80528 -18.76181 -10.03820 -10.00417 -9.97034 -9.95287 -9.95255 -9.94466 -9.94237 -9.93482 -9.93294 -9.93157 -9.92971 -1.01170 -1.00296 -0.92980 -0.82799 -0.78437 -0.76173 -0.71368 -0.71253 -0.67553 -0.62752 -0.59624 -0.57023 -0.54561 -0.52897 -0.49615 -0.46806 -0.45184 -0.43702 -0.41705 -0.41238 -0.40977 -0.40911 -0.38464 -0.38044 -0.36667 -0.34738 -0.34667 -0.33769 -0.32638 -0.32255 -0.32124 -0.27152 -0.27037 -0.26181 -0.25674 -0.25089 -0.22603 -0.20447 -0.10447 -0.08288 -0.05427 -0.03580 -0.01892 0.00668 0.03672 0.04322 0.04685 0.05267 0.05591 0.08673 0.11254 0.11733 0.11826 0.12913 0.14584 0.16021 0.17696 0.18058 0.19533 0.20132 0.21526 0.22073 0.22403 0.24006 0.24420 0.26445 0.26449 0.27484 0.30413 0.30692 0.31200 0.32229 0.32836 0.33797 0.33892 0.35222 0.35816 0.36669 0.37170 0.37754 0.38491 0.38701 0.39031 0.40306 0.40907 0.42016 0.42768 0.43706 0.44898 0.45858 0.46102 0.47986 0.48901 0.49496 0.51081 0.53175 0.55532 0.56629 0.57966 0.60062 0.60359 0.61744 0.64204 0.65833 0.67130 0.70627 0.72881 0.74535 0.75644 0.78366 0.79969 0.80377 0.81256 0.84559 0.88124 0.89886 0.91663 0.93958 0.97335 0.99268 1.00199 1.04653 1.08062 1.10478 1.11973 1.12933 1.15390 1.18336 1.20397 1.21742 1.29770 1.40606 1.44112 1.59170 1.71136 1.72866 8.08011 22.21609 22.44386 22.49701 22.54836 22.56710 22.59319 22.65613 22.66688 22.71865 22.74360 22.77753 41.46142 41.49898 41.54907</array>
                        <matrix cols="165"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="165">0.00000 0.00003 -0.00001 -0.00014 -0.00011 0.00035 -0.00022 -0.00002 -0.00014 -0.00007 -0.00008 -0.00026 -0.00009 -0.00009 0.00051 0.00021 -0.00041 0.12293 0.21369 0.39689 -0.19349 -0.19682 -0.22103 0.03606 -0.05209 -0.05694 -0.11017 0.03172 -0.04341 -0.02174 -0.10398 -0.01505 0.00002 -0.01555 0.06368 0.00013 0.04509 0.00000 0.06686 -0.00018 0.00915 0.00483 -0.02665 -0.02237 -0.00009 0.00000 0.00000 -0.00225 0.00000 0.00000 0.00339 0.00000 -0.00001 0.00002 -0.19668 -0.00010 0.00011 -0.01638 0.02375 -0.00002 0.01461 -0.00318 0.00003 0.00241 0.00264 -0.02859 0.00028 0.04431 0.01523 -0.09850 0.02203 0.00061 0.00270 -0.06113 0.01201 0.04314 0.11797 0.01854 0.00011 0.00649 0.00116 -0.01765 0.00017 0.00005 -0.06454 -0.05980 0.12306 0.00236 0.00007 -0.00938 0.08257 -0.00008 -0.00671 -0.01444 -0.03254 -0.00010 0.05403 -0.07911 -0.02866 0.00009 0.01563 -0.00815 -0.00004 0.02770 -0.00001 -0.01198 0.00671 -0.00002 -0.02522 0.00629 0.00005 -0.01279 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                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="165">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="165">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  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  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="165">1.21410 0.78829 1.34335 0.95632 1.35886 0.50998 0.20561 0.55632 0.02498 0.00721 0.02068 1.13232 0.85937 0.95448 0.89603 1.17525 0.98406 1.29259 0.36100 0.19712 0.50270 1.13237 0.85939 0.95155 0.89613 1.02508 1.14430 1.27333 0.26064 0.38789 0.52705 1.13256 0.85911 0.97936 0.85614 1.24019 1.11525 1.01276 0.37133 0.27559 0.37191 1.17429 0.81384 0.74602 0.46555 0.90001 0.91145 0.81256 -0.08251 -0.24741 0.23625 1.17435 0.81380 0.75543 0.44699 0.92994 0.89599 0.78067 -0.09462 -0.49100 0.19022 1.17444 0.81374 0.76970 0.38821 0.93751 0.79511 0.79254 0.15999 0.03464 0.19037 1.17426 0.81396 0.74703 0.45597 0.88112 0.91119 0.84281 -0.04853 -0.17412 0.25833 1.17445 0.81384 0.73201 0.76621 0.93548 0.76082 0.84592 0.23579 -0.05926 0.28585 1.17435 0.81404 0.74878 0.54724 0.92550 0.91974 0.77377 0.07131 0.10878 0.26123 1.17437 0.81391 0.75413 0.56217 0.93890 0.93206 0.74739 0.01750 0.11791 0.20053 1.17437 0.81397 0.75445 0.55441 0.90636 0.95909 0.74954 0.05132 0.20480 0.23702 1.17440 0.81412 0.75439 0.54548 0.92640 0.92858 0.75155 0.07077 0.07690 0.23289 1.17442 0.81412 0.75720 0.53520 0.94868 0.91187 0.74278 0.14359 -0.02447 0.23797 1.17462 0.81385 0.80151 0.24564 0.90214 0.80362 0.73653 0.15000 0.09043 0.17649 0.50636 0.19015 0.51840 0.29557 0.51084 0.22795 0.51504 0.24625 0.51475 0.24529 0.48381 0.15700 0.47224 0.14192</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="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 O O O C C C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.014279 -0.354926 -0.457722 -0.214206 0.269958 0.598227 -0.056250 0.137976 -0.491131 -0.344745 -0.258875 -0.405337 -0.275488 -0.241358 0.105154 0.303490 0.186028 0.261216 0.238715 0.239957 0.359191 0.385846</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.33411076e+00 -5.34665341e-01 2.08384293e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.3910 -1.3590 0.0530</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6535</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-84.3728 -91.7209 -99.0830</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.0948 0.2729 -0.2103</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.3528 0.0047 -7.3574 -13.0948 0.2729 -0.2103</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-15.2552 -132.0244 5.6292 23.4669 5.5063 1.5523 -18.8304 -34.0240 2.5832 0.0583</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2353.2575 -1883.1706 -111.3521 -269.9901 -4.0777 -109.2901 11.1866 -13.7634 14.9062 -845.5296 -530.2552 -377.2265 1.6889 -4.2352 -17.0711</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">-661.6207828</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.065E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.732E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.4666067,0.0034591,-5.4700658,-9.7356734,0.2029255,-0.1563162</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H7Br1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.3341108 -0.5346653 0.0208384</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="0.87301086"
                        y3="3.5440755"
                        z3="-0.05542578">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000077772 0.000162364 0.000001294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000472987 0.000409376 -0.000007369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000261140 -0.000620026 0.000003292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000295440 0.000688189 -0.000008288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000177189 -0.000338767 0.000007493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000019026 0.000038701 0.000000176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000250956 0.000743022 -0.000015586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000735784 -0.000934203 0.000001857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000134192 0.000176674 -0.000002990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000273673 -0.000009051 0.000002115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000263111 0.000562636 -0.000003743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000043603 0.000000099 -0.000000477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000078608 0.000124095 -0.000001937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000074624 -0.000117852 0.000000831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000377721 -0.000460503 0.000017334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000164012 -0.000110431 0.000004485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000008762 0.000044225 -0.000000967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000078342 -0.000065847 0.000002435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000038943 0.000014007 -0.000002017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000050183 -0.000003725 -0.000000575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000229899 -0.000504670 0.000004029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000018858 0.000201685 -0.000001393</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.10452128"
                        y3="-2.32078397"
                        z3="0.0031281"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.70994162"
                        y3="1.05225124"
                        z3="-0.06840943"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.6332843"
                        y3="-1.26596465"
                        z3="-0.03736869"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.81164686"
                        y3="-0.75939346"
                        z3="0.00240194"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.29422013"
                        y3="0.60886537"
                        z3="-0.01093021"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.61408727"
                        y3="-1.02292622"
                        z3="-0.00898124"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.54002939"
                        y3="0.04408801"
                        z3="-0.03269723"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.31295323"
                        y3="1.65879745"
                        z3="-0.03523134"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.77237031"
                        y3="-1.82316565"
                        z3="0.02676028"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.04562605"
                        y3="1.39135803"
                        z3="-0.04557462"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.70644039"
                        y3="0.84185729"
                        z3="0.00070468"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.14479043"
                        y3="-1.56612054"
                        z3="0.03758285"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.61451857"
                        y3="-0.21858192"
                        z3="0.02437834"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.00965913"
                        y3="-0.18048546"
                        z3="-0.04506719"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.78018505"
                        y3="2.19791795"
                        z3="-0.06393395"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.45424656"
                        y3="-2.87508008"
                        z3="0.03778719"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.06463398"
                        y3="1.87540035"
                        z3="-0.00938226"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.85937757"
                        y3="-2.39512292"
                        z3="0.05622035"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.69085848"
                        y3="-0.01805191"
                        z3="0.0329311"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.37261053"
                        y3="-2.98648739"
                        z3="0.01886742"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.68262276"
                        y3="0.84575397"
                        z3="-0.07586132"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.01989999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H7BrO3/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,13-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,12,10,11,6,5,8,9,7,15,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:22BrOOO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s2s5;s7;s1s6;s5;s8s9;s6;s10;s12s13;s3s4s8;s11;s10;s12;s13;s14;s2;s3;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000289393</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Apr-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">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H7BrO3)]</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="0.87301"
                        y3="3.54408"
                        z3="-0.05543"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.10452"
                        y3="-2.32078"
                        z3="0.00313"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.70994"
                        y3="1.05225"
                        z3="-0.06841"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.63328"
                        y3="-1.26597"
                        z3="-0.03737"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.81165"
                        y3="-0.75939"
                        z3="0.0024"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.29422"
                        y3="0.60887"
                        z3="-0.01093"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.61409"
                        y3="-1.02293"
                        z3="-0.00898"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.54003"
                        y3="0.04409"
                        z3="-0.0327"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.31295"
                        y3="1.6588"
                        z3="-0.03523"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.77237"
                        y3="-1.82317"
                        z3="0.02676"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.04563"
                        y3="1.39136"
                        z3="-0.04558"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.70644"
                        y3="0.84186"
                        z3="0.00071"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.14479"
                        y3="-1.56612"
                        z3="0.03758"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.61452"
                        y3="-0.21858"
                        z3="0.02438"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.00966"
                        y3="-0.18049"
                        z3="-0.04507"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.78019"
                        y3="2.19792"
                        z3="-0.06393"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.45425"
                        y3="-2.87508"
                        z3="0.03779"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.06463"
                        y3="1.8754"
                        z3="-0.00938"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.85938"
                        y3="-2.39512"
                        z3="0.05622"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.69086"
                        y3="-0.01805"
                        z3="0.03293"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.37261"
                        y3="-2.98649"
                        z3="0.01887"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.68262"
                        y3="0.84575"
                        z3="-0.07586"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
               </bondArray>
               <formula concise="C11H7BrO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.01989999999984</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/C11H7BrO3/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,13-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,12,10,11,6,5,8,9,7,15,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:22BrOOO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s2s5;s7;s1s6;s5;s8s9;s6;s10;s12s13;s3s4s8;s11;s10;s12;s13;s14;s2;s3;/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-21487.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=000289393-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000289393</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            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 cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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">0.000912 0.000278 0.007973 0.002473</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">-6.572229e-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">884.4160607937</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">165</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">383</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">165</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">52</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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="0.873011"
                                 y3="3.544075"
                                 z3="-0.055426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.104521"
                                 y3="-2.320784"
                                 z3="0.003128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.709942"
                                 y3="1.052251"
                                 z3="-0.068409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.633284"
                                 y3="-1.265965"
                                 z3="-0.037369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.811647"
                                 y3="-0.759393"
                                 z3="0.002402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.29422"
                                 y3="0.608865"
                                 z3="-0.01093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.614087"
                                 y3="-1.022926"
                                 z3="-0.008981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.540029"
                                 y3="0.044088"
                                 z3="-0.032697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.312953"
                                 y3="1.658797"
                                 z3="-0.035231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.77237"
                                 y3="-1.823166"
                                 z3="0.02676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.045626"
                                 y3="1.391358"
                                 z3="-0.045575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.70644"
                                 y3="0.841857"
                                 z3="0.000705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.14479"
                                 y3="-1.566121"
                                 z3="0.037583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.614519"
                                 y3="-0.218582"
                                 z3="0.024378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.009659"
                                 y3="-0.180485"
                                 z3="-0.045067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.780185"
                                 y3="2.197918"
                                 z3="-0.063934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.454247"
                                 y3="-2.87508"
                                 z3="0.037787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.064634"
                                 y3="1.8754"
                                 z3="-0.009382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.859378"
                                 y3="-2.395123"
                                 z3="0.05622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.690858"
                                 y3="-0.018052"
                                 z3="0.032931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.372611"
                                 y3="-2.986487"
                                 z3="0.018867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.682623"
                                 y3="0.845754"
                                 z3="-0.075861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                        </bondArray>
                        <formula concise="C11H7BrO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.01989999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H7BrO3/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,13-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,12,10,11,6,5,8,9,7,15,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:22BrOOO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s2s5;s7;s1s6;s5;s8s9;s6;s10;s12s13;s3s4s8;s11;s10;s12;s13;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 6.189558 0.000000 5.216590 4.262711 0.000000 6.591169 2.740242 2.319691 0.000000 4.304294 2.471769 4.871533 4.473881 0.000000 2.965612 3.786423 5.024095 5.272190 1.450925 0.000000 4.803240 1.387482 3.727494 3.029096 1.449930 2.510853 0.000000 4.251257 2.404905 2.392946 2.469408 2.485396 2.890054 1.412958 0.000000 1.966811 4.224662 4.068499 4.911927 2.469363 1.437300 2.837557 2.457811 0.000000 5.442690 2.919706 6.191351 5.434674 1.433595 2.478875 2.517308 3.802915 3.775951 0.000000 2.883653 3.712929 2.685907 3.709098 2.842093 2.467463 2.452821 1.435178 1.384690 4.275453 0.000000 3.265975 4.952346 6.420203 6.681053 2.480775 1.431358 3.808334 4.320885 2.529321 2.824095 3.792373 0.000000 5.593186 4.315941 7.338560 6.785131 2.468928 2.856138 3.798208 4.954315 4.292400 1.396326 5.129638 2.447829 0.000000 4.656160 5.166144 7.434471 7.323351 2.854654 2.463677 4.304555 5.161552 3.798479 2.442992 4.930898 1.396316 1.427123 0.000000 5.380296 2.865790 1.417949 1.251892 3.865200 4.375799 2.539641 1.486741 3.797737 5.056813 2.515575 5.806984 6.309046 6.624652 0.000000 2.975174 4.569430 2.244223 3.928507 3.932897 3.461194 3.425878 2.167403 2.161643 5.366376 1.091079 4.687524 6.199490 5.911861 2.677455 0.000000 6.446090 2.618347 6.488764 5.336466 2.211406 3.487959 2.776809 4.182368 4.675888 1.099021 4.945585 3.922370 2.138062 3.424023 5.214802 6.017242 0.000000 2.754961 5.915232 6.824657 7.398045 3.466731 2.176805 4.683298 4.955519 2.760314 3.917990 4.138822 1.093899 3.442775 2.165242 6.412875 4.855849 5.016237 0.000000 6.648678 4.964740 8.318325 7.577845 3.459360 3.950758 4.679644 5.925475 5.386999 2.164164 6.197327 3.436624 1.094636 2.190502 7.217933 7.274279 2.452622 4.344340 0.000000 5.222309 6.236175 8.469313 8.417456 3.949531 3.454287 5.399442 6.231542 4.688552 3.431625 5.907609 2.162960 2.187891 1.094893 7.702625 6.840636 4.317208 2.496308 2.518406 0.000000 6.648709 0.989495 5.239924 3.687187 2.522436 3.963051 1.978549 3.248062 4.695912 2.440148 4.429744 4.912953 3.793402 4.853713 3.851202 5.372725 1.830350 5.954275 4.273270 5.869457 0.000000 6.176279 4.778704 0.994387 2.358379 5.724476 5.981888 4.477658 3.243521 5.061469 6.985743 3.677818 7.389461 8.191362 8.365729 1.962886 3.201974 7.177652 7.815663 9.137095 9.413827 5.768123 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H7BrO3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-2.161208"
                                 y3="-1.982052"
                                 z3="-0.000256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.644272"
                                 y3="1.918973"
                                 z3="-0.00046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.044101"
                                 y3="-2.324944"
                                 z3="0.000646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.218073"
                                 y3="-0.324256"
                                 z3="-0.000449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.190269"
                                 y3="1.623154"
                                 z3="0.000032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.948775"
                                 y3="0.724396"
                                 z3="0.000188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.536203"
                                 y3="1.083934"
                                 z3="-0.000114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.74869"
                                 y3="-0.312955"
                                 z3="0.000205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.680395"
                                 y3="-0.687625"
                                 z3="0.000266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.05335"
                                 y3="3.035897"
                                 z3="0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.610863"
                                 y3="-1.187646"
                                 z3="0.000409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.266966"
                                 y3="1.282211"
                                 z3="0.000314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.350753"
                                 y3="3.552106"
                                 z3="0.00009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.467869"
                                 y3="2.663999"
                                 z3="0.000226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.110909"
                                 y3="-0.90857"
                                 z3="0.000054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.800759"
                                 y3="-2.262073"
                                 z3="0.000578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.777648"
                                 y3="3.755125"
                                 z3="0.000146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.122018"
                                 y3="0.599934"
                                 z3="0.000481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.511777"
                                 y3="4.634833"
                                 z3="0.000102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.484808"
                                 y3="3.06974"
                                 z3="0.000317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.381347"
                                 y3="2.872897"
                                 z3="-0.001317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.976611"
                                 y3="-2.670241"
                                 z3="0.000499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                        </bondArray>
                        <formula concise="C11H7BrO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.01989999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H7BrO3/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,13-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,12,10,11,6,5,8,9,7,15,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:22BrOOO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s2s5;s7;s1s6;s5;s8s9;s6;s10;s12s13;s3s4s8;s11;s10;s12;s13;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5244693 0.3806039 0.2205513</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= 5356 NPrTT= 27582 LenC2= 5001 LenP2D= 17380.</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= 165 RedAO= T EigKep= 2.37D-04 NBF= 165</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165</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= 161 161 161 161 161 MxSgAt= 22 MxSgA2= 22.</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">-661.366785217311</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.303189489999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.063595727312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.496138406081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.192948916082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.472917161244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.023221244837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.590687210253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117770049009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.619464483309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028777273056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.620258968744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000794485434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.620741968547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000482999803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.620766254345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024285798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.620771979635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005725290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.620772302847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000323212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.620772384082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.620772387671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.620772388151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.620772388229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.620772388222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.620772388233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-661.620772388</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.496680011521e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.308458177607e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.112753343273e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=96172942.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      102517 IEndB=      102517 NGot=   939524096 MDV=   845638220</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   845638220 LenY=   845610554</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  13695 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 939523707 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=96077266.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 13695 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">67 vectors produced by pass 0 Test12= 8.52D-15 1.45D-09 XBig12= 5.88D+02 1.58D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 67 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 8.52D-15 1.45D-09 XBig12= 1.73D+02 2.30D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 8.52D-15 1.45D-09 XBig12= 1.25D+00 1.86D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 8.52D-15 1.45D-09 XBig12= 1.10D-03 4.25D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">59 vectors produced by pass 4 Test12= 8.52D-15 1.45D-09 XBig12= 3.40D-07 6.59D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 8.52D-15 1.45D-09 XBig12= 3.73D-11 5.49D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.52D-15 1.45D-09 XBig12= 4.04D-15 7.68D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 342 with 69 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 153.42 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">207.419 -15.944 199.866 0.000 -0.004 52.977</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">440.491 -18.921 424.866 -0.019 -0.034 77.349</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">PT1103.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-13T13:46:28.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-18.81858 -18.80527 -18.76181 -10.03820 -10.00416 -9.97034 -9.95287 -9.95255 -9.94465 -9.94237 -9.93481 -9.93294 -9.93157 -9.92971 -1.01170 -1.00296 -0.92980 -0.82799 -0.78437 -0.76173 -0.71367 -0.71253 -0.67553 -0.62752 -0.59624 -0.57023 -0.54561 -0.52898 -0.49614 -0.46805 -0.45184 -0.43702 -0.41704 -0.41238 -0.40976 -0.40911 -0.38464 -0.38043 -0.36666 -0.34737 -0.34667 -0.33768 -0.32638 -0.32255 -0.32123 -0.27152 -0.27037 -0.26182 -0.25674 -0.25089 -0.22603 -0.20447</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="113">-0.10446 -0.08289 -0.05426 -0.03579 -0.01892 0.00668 0.03674 0.04324 0.04687 0.05269 0.05593 0.08674 0.11255 0.11735 0.11825 0.12913 0.14585 0.16022 0.17698 0.18058 0.19534 0.20130 0.21525 0.22074 0.22401 0.24008 0.24425 0.26450 0.26455 0.27486 0.30410 0.30697 0.31201 0.32231 0.32839 0.33796 0.33894 0.35223 0.35819 0.36672 0.37170 0.37754 0.38493 0.38698 0.39034 0.40308 0.40911 0.42015 0.42772 0.43709 0.44898 0.45865 0.46103 0.47987 0.48902 0.49498 0.51086 0.53176 0.55529 0.56630 0.57965 0.60063 0.60359 0.61744 0.64203 0.65833 0.67131 0.70624 0.72881 0.74537 0.75645 0.78366 0.79970 0.80374 0.81258 0.84560 0.88123 0.89886 0.91665 0.93964 0.97337 0.99269 1.00199 1.04650 1.08063 1.10470 1.11976 1.12929 1.15393 1.18331 1.20392 1.21742 1.29774 1.40606 1.44112 1.59171 1.71137 1.72866 8.08005 22.21610 22.44387 22.49701 22.54836 22.56711 22.59319 22.65614 22.66688 22.71865 22.74360 22.77754 41.46142 41.49899 41.54907</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="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 O O O C C C C C C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">0.014285 -0.354938 -0.457733 -0.214235 0.270002 0.598251 -0.056082 0.138052 -0.491243 -0.344817 -0.259098 -0.405321 -0.275521 -0.241302 0.105208 0.303508 0.186051 0.261238 0.238741 0.239927 0.359197 0.385828</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Br O O O C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.014285 0.004260 -0.071905 -0.214235 0.270002 0.598251 -0.056082 0.138052 -0.491243 -0.158767 0.044410 -0.144083 -0.036780 -0.001375 0.105208</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">-8.41913857e-01 1.16507168e+00 -2.50955301e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.07418868e+02 -1.59436505e+01 1.99866092e+02 -1.46233104e-04 -3.78024228e-03 5.29765539e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.9046 -5.5868 -0.0006 -0.0004 0.0002 2.6844 38.1591 57.9410 97.1071</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="60">38.1148 57.9343 97.0999 112.0112 137.3950 180.5919 216.1768 262.5619 296.5055 316.9041 337.3682 347.6137 386.3133 424.9656 475.7330 476.1146 553.9574 575.2783 584.0871 589.5209 624.4693 649.2653 704.4018 714.5510 744.7386 760.8716 796.4269 846.7585 875.2150 900.3675 932.3761 955.1546 999.0887 1007.6071 1041.3863 1091.3094 1135.7634 1166.3224 1187.8945 1212.8336 1264.9474 1273.7125 1299.3193 1337.5929 1379.3281 1416.7513 1435.2054 1446.6277 1507.4477 1579.2120 1597.9787 1625.0555 1649.7383 3089.1215 3142.5038 3159.0143 3173.1681 3196.9874 3534.0227 3568.8993</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">11.9927 5.9136 3.0308 6.6037 11.9414 8.2090 4.6423 14.9862 1.3487 7.5165 6.2239 7.7693 8.8084 2.5107 7.2061 3.2743 5.9809 4.9223 1.3457 3.3069 6.5849 3.6451 6.8108 6.1404 5.2314 1.4626 2.8340 6.4251 1.8375 5.7185 1.4606 1.3836 1.3496 4.0043 2.2019 3.1629 1.5065 1.5323 1.1327 2.3922 1.6319 2.0275 2.3094 4.0966 2.6945 6.0933 3.2043 2.9728 3.7182 8.0692 6.4577 6.5204 8.7786 1.0882 1.0874 1.0931 1.0999 1.0925 1.0642 1.0651</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0103 0.0117 0.0168 0.0488 0.1328 0.1577 0.1278 0.6087 0.0699 0.4448 0.4174 0.5531 0.7745 0.2671 0.9609 0.4373 1.0814 0.9598 0.2705 0.6771 1.5129 0.9053 1.9911 1.8472 1.7095 0.4989 1.0591 2.7142 0.8293 2.7313 0.7481 0.7437 0.7937 2.3953 1.4069 2.2194 1.1450 1.2281 0.9418 2.0732 1.5385 1.9380 2.2971 4.3184 3.0204 7.2059 3.8888 3.6655 4.9782 11.8567 9.7156 10.1453 14.0769 6.1185 6.3268 6.4270 6.5251 6.5790 7.8310 7.9931</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">1.7318 0.1387 3.8721 2.0244 0.1639 1.4051 0.8779 0.1284 79.7136 4.3615 10.4377 0.2280 0.7759 42.7517 2.7593 2.7527 25.7647 21.1389 137.8544 0.0838 42.1603 19.3654 45.0033 13.6595 33.8434 92.0132 0.3965 20.4187 6.9119 58.1095 13.0255 1.8602 0.5208 284.0307 43.8977 95.1043 188.4989 24.0851 5.4195 8.9358 40.3051 25.1987 64.6413 154.8071 19.5436 0.5825 8.3153 19.1068 15.8767 5.2659 59.8775 100.0344 273.2138 17.3780 5.7899 9.3248 19.5158 6.8411 51.6113 29.8407</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">35 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3960">0.00 0.00 -0.06 0.00 0.00 0.08 0.00 0.00 0.59 0.00 0.00 -0.59 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.05 0.00 0.00 0.16 0.00 0.00 0.49 0.00 0.00 0.06 0.00 0.00 0.39 0.00 0.00 -0.18 0.00 0.00 -0.17 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 0.16 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 -0.20 0.00 0.00 -0.10 0.00 0.00 -0.09 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.00 -0.22 0.00 0.00 -0.31 0.00 0.00 0.62 0.00 0.00 -0.28 0.00 0.00 0.02 0.00 0.00 -0.10 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.23 0.00 0.00 0.10 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.16 0.00 0.00 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                        <array dataType="xsd:double" id="a1.22" size="3">0.000158156 0.000161178 0.000008420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000488195 0.000456469 -0.000014234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000304668 -0.000598095 0.000001350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000292121 0.000683485 -0.000008712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000134149 -0.000369794 0.000006489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000008689 0.000102695 -0.000000049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000309110 0.000678513 -0.000007902</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000736328 -0.000912128 -0.000001605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000216638 0.000198161 -0.000011584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000274610 0.000024437 0.000005010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000306490 0.000614328 -0.000005649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000024041 -0.000064053 -0.000004336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000065574 0.000070458 0.000000638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000075421 -0.000170543 0.000002735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000402923 -0.000454195 0.000022028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000193653 -0.000141752 0.000000650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000088122 0.000122571 -0.000002595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000048450 -0.000078664 0.000000374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000050838 0.000013645 -0.000000652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000059361 0.000013721 -0.000000921</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000245889 -0.000523755 0.000011672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000045774 0.000173317 -0.000001127</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.104521"
                        y3="-2.320784"
                        z3="0.003128"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.709942"
                        y3="1.052251"
                        z3="-0.068409"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.633284"
                        y3="-1.265965"
                        z3="-0.037369"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.811647"
                        y3="-0.759393"
                        z3="0.002402"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.29422"
                        y3="0.608865"
                        z3="-0.01093"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.614087"
                        y3="-1.022926"
                        z3="-0.008981"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.540029"
                        y3="0.044088"
                        z3="-0.032697"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.312953"
                        y3="1.658797"
                        z3="-0.035231"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.77237"
                        y3="-1.823166"
                        z3="0.02676"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.045626"
                        y3="1.391358"
                        z3="-0.045575"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.70644"
                        y3="0.841857"
                        z3="0.000705"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.14479"
                        y3="-1.566121"
                        z3="0.037583"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.614519"
                        y3="-0.218582"
                        z3="0.024378"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.009659"
                        y3="-0.180485"
                        z3="-0.045067"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.780185"
                        y3="2.197918"
                        z3="-0.063934"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.454247"
                        y3="-2.87508"
                        z3="0.037787"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.064634"
                        y3="1.8754"
                        z3="-0.009382"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.859378"
                        y3="-2.395123"
                        z3="0.05622"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.690858"
                        y3="-0.018052"
                        z3="0.032931"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.372611"
                        y3="-2.986487"
                        z3="0.018867"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.682623"
                        y3="0.845754"
                        z3="-0.075861"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.01989999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H7BrO3/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,13-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,12,10,11,6,5,8,9,7,15,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:22BrOOO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s2s5;s7;s1s6;s5;s8s9;s6;s10;s12s13;s3s4s8;s11;s10;s12;s13;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
