<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000266990</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="5.17182"
                        y3="1.0461"
                        z3="0.37327"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.37255"
                        y3="-0.65479"
                        z3="1.76741"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.72556"
                        y3="-1.93011"
                        z3="-1.58057"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.80184"
                        y3="-0.46237"
                        z3="-0.54427"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.7313"
                        y3="-0.18632"
                        z3="-0.32918"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.57444"
                        y3="-0.95743"
                        z3="-0.87293"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.25788"
                        y3="-0.32242"
                        z3="0.78125"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.69349"
                        y3="-0.17595"
                        z3="-1.58509"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.6238"
                        y3="1.17384"
                        z3="-0.00614"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.95788"
                        y3="-0.85001"
                        z3="-0.16789"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.55799"
                        y3="0.1265"
                        z3="1.07613"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.99018"
                        y3="0.27803"
                        z3="-1.32034"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.3987"
                        y3="0.42277"
                        z3="0.00675"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.73775"
                        y3="1.86458"
                        z3="0.47774"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.0672"
                        y3="-0.15775"
                        z3="0.32376"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.9572"
                        y3="1.19902"
                        z3="0.64566"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.36707"
                        y3="-0.31242"
                        z3="-2.62083"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.67442"
                        y3="1.69441"
                        z3="-0.13451"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.03508"
                        y3="-1.90741"
                        z3="-0.43401"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.89163"
                        y3="0.23143"
                        z3="2.1058"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.66708"
                        y3="0.50453"
                        z3="-2.1444"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.65633"
                        y3="2.92157"
                        z3="0.72487"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.01689"
                        y3="-0.67448"
                        z3="0.45256"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.82329"
                        y3="1.73948"
                        z3="1.0265"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.75942"
                        y3="-0.5533"
                        z3="2.67607"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
               </bondArray>
               <formula concise="C13H9BrO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.0418999999998</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/C13H9BrO2/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,15H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,9,10,12,8,11,5,13,4,7,6,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:25BrOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4s5;s2s4;s4;s5;s5;s7;s8;s1s11s12;s9;s10;s14s15;s8;s9;s10;s11;s12;s14;s15;s16;s2;/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-5895.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=000266990.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000266990</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 2 3 4 4 4 5 5 5 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">13 7 25 6 6 7 8 6 9 10 11 12 17 14 18 15 19 13 20 13 21 16 22 16 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.9149 1.3663 0.9928 1.2123 1.4991 1.4087 1.4001 1.4928 1.4021 1.4039 1.4067 1.3991 1.0945 1.3972 1.0903 1.397 1.0931 1.3922 1.0874 1.3961 1.0902 1.3994 1.0885 1.3988 1.0888 1.0896</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="40">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">7 6 6 7 6 6 9 3 3 4 2 2 4 4 4 12 5 5 14 5 5 15 7 7 13 8 8 13 1 1 11 9 9 16 10 10 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">25 7 8 8 9 10 10 4 5 5 4 11 11 12 17 17 14 18 18 15 19 19 13 20 20 13 21 21 11 12 12 16 22 22 16 23 23 15 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">112.5343 122.432 119.2906 118.2278 121.7073 118.3404 119.9407 120.4893 122.0359 117.4526 116.4364 121.6822 121.88 121.0586 119.2111 119.7303 119.8839 120.185 119.9308 119.9969 119.4078 120.5949 117.7117 120.8538 121.4336 118.9935 119.9874 121.017 118.7785 119.121 122.1005 120.079 119.9361 119.9849 119.9479 119.9392 120.1126 120.1492 119.9135 119.9373</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">25 25 7 7 8 8 6 6 8 8 6 6 7 7 9 9 10 10 6 6 10 10 6 6 9 9 2 2 4 4 4 4 17 17 5 5 18 18 5 5 19 19 7 7 20 20 8 8 21 21 9 9 22 22 10 10 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">7 7 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="58">4 11 3 5 3 5 2 11 2 11 12 17 12 17 3 4 3 4 14 18 14 18 15 19 15 19 13 20 13 20 13 21 13 21 16 22 16 22 16 23 16 23 1 12 1 12 1 11 1 11 15 24 15 24 14 24 14 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="58">178.7693 -0.8043 -123.099 58.5829 54.2936 -124.0245 -0.4312 179.1415 -177.8502 1.7224 -179.4946 0.4046 -1.9923 177.9069 -153.173 25.1174 25.5857 -156.1239 178.8472 -0.9584 0.108 -179.6976 -179.272 0.4715 -0.4906 179.2529 179.0203 -0.6468 -0.53 179.8029 1.0857 -179.4397 -178.813 0.6617 0.2929 -179.7447 -179.901 0.0613 0.4714 -179.7342 -179.269 0.5254 179.6475 -0.4366 -0.6874 179.2284 -179.9178 0.1667 0.6131 -179.3024 -0.313 179.7865 179.7247 -0.1758 -0.0705 179.83 -179.8645 0.0359</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">134</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</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">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 6441 NPrTT= 32988 LenC2= 5998 LenP2D= 20452.</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= 179 RedAO= T EigKep= 5.82D-04 NBF= 179</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179</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 9 out of a maximum of 134</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="69">0.00433 0.01250 0.01648 0.01822 0.01964 0.02043 0.02074 0.02079 0.02085 0.02094 0.02095 0.02099 0.02102 0.02109 0.02116 0.02118 0.02123 0.02134 0.02173 0.02212 0.02850 0.04639 0.15371 0.15589 0.16000 0.16000 0.16000 0.16001 0.16005 0.16046 0.16187 0.18030 0.21500 0.21990 0.22010 0.22236 0.23078 0.23795 0.24123 0.24770 0.24980 0.25028 0.25581 0.27464 0.33032 0.34301 0.34468 0.34574 0.34810 0.34854 0.34941 0.34974 0.35091 0.36213 0.41256 0.41600 0.41758 0.42412 0.44558 0.45254 0.45406 0.45611 0.45777 0.46082 0.46383 0.49065 0.49271 0.50270 0.80321</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.89973635D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00087176 0.00000079</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000150 0.00000146</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="124">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="124">3.70482 2.64565 1.86996 2.40265 2.85222 2.69040 2.68071 2.82904 2.68248 2.68536 2.67924 2.66283 2.06848 2.66527 2.06947 2.66164 2.06926 2.65850 2.07059 2.66546 2.06435 2.67394 2.07021 2.67672 2.07004 2.07107 1.94529 2.17688 2.04726 2.05576 2.13232 2.06532 2.08358 2.06524 2.10025 2.11617 2.05801 2.11343 2.11092 2.13571 2.05406 2.09341 2.09870 2.09043 2.09389 2.10050 2.06582 2.11685 2.07705 2.10380 2.10228 2.06017 2.11120 2.11180 2.07174 2.08552 2.12586 2.09541 2.09378 2.09399 2.09393 2.09479 2.09446 2.09404 2.09428 2.09485 3.09160 -0.00672 -2.38972 0.81092 0.66269 -2.41986 -0.01009 3.08830 -3.06210 0.03629 -3.10525 0.03097 -0.04650 3.08972 -2.69992 0.38145 0.37402 -2.82780 3.07318 -0.04952 -0.00007 -3.12277 -3.09138 0.04521 -0.01551 3.12109 3.09243 -0.03708 -0.00458 -3.13409 0.02384 -3.12194 -3.11226 0.02514 0.01374 -3.12637 3.13640 -0.00370 0.01735 -3.12939 -3.11910 0.01735 3.13393 -0.01943 -0.01974 3.11009 3.13986 0.01012 0.00246 -3.12727 -0.01195 3.13429 3.12816 -0.00879 -0.00359 3.13336 -3.14004 -0.00309</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="124">0.00005 0.00006 0.00001 0.00023 0.00008 0.00002 -0.00004 0.00015 0.00004 -0.00006 0.00004 0.00002 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00006 0.00004 0.00006 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00005 0.00002 0.00003 0.00001 -0.00003 0.00002 0.00009 -0.00006 -0.00003 0.00007 0.00000 -0.00007 0.00003 -0.00003 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00002 -0.00002 0.00004 -0.00002 -0.00002 -0.00005 0.00005 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00002 -0.00003 0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="124">0.00011 0.00002 -0.00008 0.00005 0.00018 0.00013 0.00009 0.00029 0.00010 0.00002 0.00007 0.00002 0.00002 0.00009 0.00006 0.00010 0.00003 0.00003 0.00011 0.00013 0.00003 0.00010 0.00006 0.00011 0.00006 0.00005 -0.00008 0.00005 -0.00010 0.00002 -0.00006 0.00000 0.00002 0.00015 -0.00001 -0.00012 0.00017 -0.00004 -0.00013 0.00006 -0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00006 -0.00006 0.00011 -0.00011 0.00000 -0.00007 0.00006 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00041 -0.00054 0.00040 -0.00057 0.00004 -0.00094 0.00008 0.00022 0.00045 0.00059 -0.00006 0.00009 -0.00039 -0.00025 0.00022 0.00123 -0.00044 0.00056 -0.00061 -0.00043 0.00007 0.00024 0.00050 0.00040 -0.00015 -0.00025 -0.00024 -0.00009 -0.00038 -0.00023 -0.00001 0.00020 -0.00015 0.00006 0.00003 0.00018 -0.00015 0.00001 0.00013 0.00011 0.00024 0.00022 0.00014 -0.00004 -0.00001 -0.00019 0.00005 0.00023 -0.00016 0.00002 -0.00004 -0.00006 -0.00020 -0.00021 -0.00004 -0.00002 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="124">0.00015 0.00004 0.00008 0.00014 0.00008 -0.00007 -0.00009 0.00021 -0.00002 -0.00018 0.00006 -0.00003 0.00001 -0.00005 -0.00010 -0.00001 -0.00002 -0.00020 0.00002 0.00004 -0.00006 -0.00003 -0.00003 -0.00010 -0.00003 -0.00003 -0.00012 -0.00009 0.00007 0.00008 0.00002 -0.00008 0.00008 0.00029 -0.00028 0.00000 0.00025 -0.00006 -0.00021 0.00013 -0.00020 0.00007 -0.00011 0.00013 -0.00002 0.00000 0.00011 -0.00011 0.00016 -0.00005 -0.00011 -0.00018 0.00024 -0.00006 -0.00001 -0.00003 0.00004 0.00006 -0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00179 -0.00146 -0.00079 -0.00105 0.00002 -0.00024 0.00061 0.00028 -0.00021 -0.00053 -0.00012 -0.00044 0.00062 0.00030 0.00019 0.00047 0.00068 0.00096 0.00026 -0.00028 -0.00023 -0.00077 -0.00030 -0.00016 0.00018 0.00031 -0.00035 -0.00051 -0.00002 -0.00018 -0.00016 -0.00038 0.00017 -0.00006 0.00012 -0.00005 0.00066 0.00049 -0.00001 0.00007 -0.00016 -0.00007 -0.00045 0.00052 -0.00029 0.00068 0.00055 -0.00043 0.00077 -0.00021 0.00005 -0.00002 0.00022 0.00015 -0.00010 -0.00003 -0.00018 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="124">0.00027 0.00006 0.00000 0.00020 0.00026 0.00006 -0.00001 0.00050 0.00008 -0.00017 0.00013 -0.00001 0.00003 0.00003 -0.00004 0.00010 0.00001 -0.00017 0.00012 0.00017 -0.00003 0.00007 0.00003 0.00000 0.00003 0.00003 -0.00020 -0.00004 -0.00003 0.00010 -0.00004 -0.00007 0.00010 0.00045 -0.00028 -0.00011 0.00042 -0.00010 -0.00033 0.00019 -0.00025 0.00006 -0.00011 0.00014 -0.00002 -0.00001 0.00018 -0.00017 0.00027 -0.00016 -0.00011 -0.00024 0.00030 -0.00005 0.00001 -0.00004 0.00003 0.00005 -0.00005 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00002 0.00001 -0.00220 -0.00200 -0.00039 -0.00162 0.00006 -0.00117 0.00069 0.00050 0.00025 0.00006 -0.00018 -0.00035 0.00023 0.00005 0.00042 0.00169 0.00024 0.00152 -0.00034 -0.00071 -0.00016 -0.00052 0.00021 0.00024 0.00003 0.00006 -0.00059 -0.00060 -0.00041 -0.00041 -0.00016 -0.00018 0.00001 0.00000 0.00014 0.00013 0.00051 0.00050 0.00012 0.00018 0.00008 0.00015 -0.00031 0.00048 -0.00030 0.00049 0.00060 -0.00020 0.00061 -0.00019 0.00001 -0.00008 0.00002 -0.00007 -0.00013 -0.00005 -0.00020 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="124">3.70509 2.64571 1.86996 2.40284 2.85248 2.69046 2.68071 2.82954 2.68256 2.68519 2.67937 2.66282 2.06851 2.66531 2.06942 2.66174 2.06926 2.65833 2.07072 2.66563 2.06431 2.67400 2.07024 2.67673 2.07007 2.07110 1.94510 2.17684 2.04723 2.05586 2.13228 2.06525 2.08369 2.06570 2.09997 2.11606 2.05843 2.11334 2.11059 2.13590 2.05380 2.09347 2.09859 2.09057 2.09387 2.10050 2.06600 2.11668 2.07731 2.10364 2.10217 2.05993 2.11150 2.11175 2.07175 2.08549 2.12590 2.09547 2.09372 2.09400 2.09392 2.09478 2.09447 2.09402 2.09430 2.09486 3.08940 -0.00872 -2.39011 0.80930 0.66274 -2.42103 -0.00940 3.08879 -3.06185 0.03635 -3.10543 0.03062 -0.04627 3.08978 -2.69950 0.38315 0.37425 -2.82628 3.07283 -0.05023 -0.00023 -3.12330 -3.09118 0.04545 -0.01548 3.12115 3.09184 -0.03768 -0.00499 -3.13451 0.02368 -3.12212 -3.11225 0.02514 0.01388 -3.12624 3.13691 -0.00321 0.01747 -3.12921 -3.11901 0.01750 3.13362 -0.01895 -0.02004 3.11058 3.14045 0.00992 0.00307 -3.12746 -0.01194 3.13421 3.12818 -0.00885 -0.00372 3.13331 -3.14023 -0.00320</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">0.000225 0.000036 0.003217 0.000872</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.767740e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 2 3 4 4 4 5 5 5 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">13 7 25 6 6 7 8 6 9 10 11 12 17 14 18 15 19 13 20 13 21 16 22 16 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.9605 1.4 0.9895 1.2714 1.5093 1.4237 1.4186 1.4971 1.4195 1.421 1.4178 1.4091 1.0946 1.4104 1.0951 1.4085 1.095 1.4068 1.0957 1.4105 1.0924 1.415 1.0955 1.4165 1.0954 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">7 6 6 7 6 6 9 3 3 4 2 2 4 4 4 12 5 5 14 5 5 15 7 7 13 8 8 13 1 1 11 9 9 16 10 10 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">25 7 8 8 9 10 10 4 5 5 4 11 11 12 17 17 14 18 18 15 19 19 13 20 20 13 21 21 11 12 12 16 22 22 16 23 23 15 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">111.4572 124.726 117.2995 117.7864 122.1729 118.3344 119.3806 118.3298 120.3355 121.2476 117.9153 121.0907 120.9467 122.3671 117.6887 119.9435 120.2469 119.7729 119.9713 120.35 118.3627 121.2866 119.006 120.5386 120.4517 118.0391 120.963 120.9975 118.7019 119.4918 121.8029 120.0584 119.9645 119.977 119.9733 120.0225 120.0036 119.9799 119.9934 120.0261</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">25 25 7 7 8 8 6 6 8 8 6 6 7 7 9 9 10 10 6 6 10 10 6 6 9 9 2 2 4 4 4 4 17 17 5 5 18 18 5 5 19 19 7 7 20 20 8 8 21 21 9 9 22 22 10 10 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">7 7 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="57">4 11 3 5 3 5 2 11 2 11 12 17 12 17 3 4 3 4 14 18 14 18 15 19 15 19 13 20 13 20 13 21 13 21 16 22 16 22 16 23 16 23 1 12 1 12 1 11 1 11 15 24 15 24 14 24 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">177.1357 -0.3851 -136.9208 46.4624 37.9691 -138.6477 -0.5782 176.9464 -175.4453 2.0792 -177.9175 1.7747 -2.664 177.0282 -154.694 21.8556 21.4295 -162.0209 176.0801 -2.8375 -0.0042 -178.9217 -177.1233 2.5905 -0.8887 178.8251 177.1831 -2.1247 -0.2625 -179.5704 1.3662 -178.8742 -178.3193 1.4404 0.7872 -179.1276 179.7027 -0.2122 0.9942 -179.3006 -178.7111 0.9941 179.5608 -1.1135 -1.1308 178.1949 179.9005 0.58 0.1409 -179.1796 -0.6846 179.5816 179.2302 -0.5036 -0.2056 179.5281 -179.9108</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="5.171818"
                                 y3="1.046103"
                                 z3="0.373267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.372549"
                                 y3="-0.654788"
                                 z3="1.76741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.725558"
                                 y3="-1.930108"
                                 z3="-1.580571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.801844"
                                 y3="-0.462368"
                                 z3="-0.54427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.731296"
                                 y3="-0.186323"
                                 z3="-0.329177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.574443"
                                 y3="-0.957427"
                                 z3="-0.872934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.25788"
                                 y3="-0.322418"
                                 z3="0.781247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.693488"
                                 y3="-0.175949"
                                 z3="-1.585085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.623796"
                                 y3="1.173838"
                                 z3="-0.006141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.957884"
                                 y3="-0.850008"
                                 z3="-0.167887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.55799"
                                 y3="0.126496"
                                 z3="1.07613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.990175"
                                 y3="0.278033"
                                 z3="-1.32034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.398703"
                                 y3="0.422769"
                                 z3="0.00675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.737752"
                                 y3="1.864579"
                                 z3="0.477744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.067199"
                                 y3="-0.157748"
                                 z3="0.323758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.957201"
                                 y3="1.199015"
                                 z3="0.645658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.367067"
                                 y3="-0.31242"
                                 z3="-2.620826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.674422"
                                 y3="1.694407"
                                 z3="-0.13451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.035077"
                                 y3="-1.907412"
                                 z3="-0.434014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.891628"
                                 y3="0.231427"
                                 z3="2.105795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.667079"
                                 y3="0.504531"
                                 z3="-2.144402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.656331"
                                 y3="2.921569"
                                 z3="0.724866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.016892"
                                 y3="-0.67448"
                                 z3="0.45256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.823291"
                                 y3="1.739479"
                                 z3="1.026503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.75942"
                                 y3="-0.553297"
                                 z3="2.676069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                        </bondArray>
                        <formula concise="C13H9BrO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.0418999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H9BrO2/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,15H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,9,10,12,8,11,5,13,4,7,6,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:25BrOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4s5;s2s4;s4;s5;s5;s7;s8;s1s11s12;s9;s10;s14s15;s8;s9;s10;s11;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 5.279171 0.000000 6.888712 3.747167 0.000000 4.713176 2.359064 2.358206 0.000000 7.047360 3.006876 2.370292 2.557198 0.000000 6.211817 2.821312 1.212309 1.499090 1.492844 0.000000 4.166318 1.366308 3.478057 1.408741 3.191667 2.548913 0.000000 4.174606 3.635023 2.988123 1.400129 3.647816 2.502275 2.410547 0.000000 6.807396 3.236472 3.594460 2.974976 1.402122 2.528787 3.341080 3.913996 0.000000 8.365413 3.856847 2.854045 3.798353 1.403927 2.487855 4.353375 4.908978 2.429384 0.000000 2.858634 2.421658 4.697805 2.460997 4.524458 3.845241 1.406686 2.814410 4.444724 5.738119 0.000000 2.866671 4.154073 4.330159 2.437062 4.846681 3.799083 2.788917 1.399138 4.880401 6.162794 2.439839 0.000000 1.914893 3.663149 5.006510 2.798351 5.176942 4.297054 2.395469 2.408352 5.078363 6.485110 1.392174 1.396070 0.000000 7.952491 4.205285 4.762902 4.357515 2.422865 3.803676 4.565101 5.296688 1.397199 2.798978 5.605701 6.209620 6.321134 0.000000 9.317250 4.694949 4.234890 4.955184 2.425610 3.777685 5.347231 6.068734 2.802173 1.396968 6.673829 7.259442 7.495144 2.425066 0.000000 9.134362 4.841658 5.019066 5.179250 2.797162 4.289454 5.434171 6.228726 2.422861 2.420534 6.616896 7.278694 7.424290 1.399366 1.398758 0.000000 5.028549 4.512527 2.842204 2.157324 3.855828 2.690840 3.403839 1.094502 4.241557 5.001111 3.908763 2.162031 3.401794 5.584801 6.182697 6.426677 0.000000 5.903953 3.198776 3.902668 2.645552 2.166108 2.754540 2.939385 3.348044 1.090313 3.418971 3.791106 4.103849 4.269352 2.158968 3.892483 3.410383 3.791675 0.000000 8.759457 4.245851 2.578563 4.101496 2.161708 2.673919 4.734823 5.165487 3.415976 1.093108 6.140009 6.470348 6.856934 3.891994 2.168137 3.415537 5.167690 4.316885 0.000000 2.977351 2.691773 5.598711 3.445489 5.241663 4.722272 2.174926 3.901806 5.073211 6.368353 1.087444 3.427869 2.167885 6.083392 7.193913 7.069278 4.996099 4.458250 6.793460 0.000000 2.982649 5.244065 5.053774 3.421241 5.737140 4.663096 3.879112 2.161238 5.745737 7.044964 3.427071 1.090219 2.169370 7.053172 8.145519 8.148398 2.486854 4.929919 7.325421 4.328982 0.000000 8.057351 4.801181 5.708038 5.002071 3.409646 4.683357 5.084061 5.818197 2.157560 3.887510 5.926632 6.561568 6.589623 1.088543 3.410811 2.160030 6.151428 2.484435 4.980513 6.318519 7.352570 0.000000 10.333272 5.547548 4.911799 5.907313 3.412411 4.644604 6.293230 7.030628 3.890988 2.157609 7.642594 8.256124 8.498526 3.412028 1.088815 2.161068 7.094485 4.981297 2.496743 8.130101 9.140330 4.310217 0.000000 10.040403 5.768727 6.087209 6.241603 3.886774 5.379021 6.425902 7.277202 3.409263 3.407602 7.555626 8.288169 8.388969 2.160153 2.159860 1.089613 7.472204 4.308491 4.316322 7.934675 9.146918 2.486772 2.488793 0.000000 5.227833 0.992789 4.713783 3.221902 3.920439 3.812864 1.972845 4.378619 3.982080 4.689826 2.501355 4.651738 3.878632 4.786331 5.383872 5.425834 5.337073 3.873942 5.089642 2.342502 5.728038 5.248737 6.190675 6.256561 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1307168 0.1677115 0.1587748</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="179">1.21332 0.79060 0.99649 1.31169 1.36208 0.21444 0.50810 0.52045 0.01178 0.01816 0.02629 1.13225 0.85946 0.94624 0.89370 1.18845 1.29459 0.99170 0.41015 0.50185 0.19444 1.13246 0.85919 0.97436 0.85252 1.35054 1.04711 1.00233 0.42133 0.23648 0.28840 1.17425 0.81385 0.74969 0.42344 0.90981 0.83030 0.90713 -0.04591 0.22576 -0.16103 1.17434 0.81385 0.75755 0.42105 0.90627 0.91416 0.80209 -0.09315 -0.22737 0.16906 1.17450 0.81367 0.78991 0.36323 0.94144 0.81730 0.75834 0.09494 0.11302 0.14550 1.17440 0.81378 0.77530 0.32283 0.87405 0.81432 0.86382 0.00485 0.17093 -0.02033 1.17439 0.81398 0.75632 0.53981 0.89872 0.76593 0.95113 0.03739 0.20773 0.18772 1.17437 0.81394 0.75512 0.55413 0.93729 0.92066 0.76578 0.15197 0.06910 0.21071 1.17437 0.81399 0.75523 0.54753 0.90637 0.94891 0.76423 0.05451 0.20788 0.19834 1.17425 0.81406 0.74308 0.52661 0.89176 0.83731 0.93655 0.02266 0.22365 0.19384 1.17432 0.81409 0.75002 0.51646 0.91520 0.81088 0.91654 0.06880 0.20620 0.04446 1.17448 0.81395 0.74987 0.65920 0.78803 0.81245 0.95293 -0.02994 0.23010 0.04374 1.17438 0.81411 0.75552 0.51068 0.90970 0.93613 0.77873 -0.02684 0.16659 0.22335 1.17438 0.81411 0.75503 0.52198 0.93136 0.91466 0.77760 0.13972 -0.00787 0.21272 1.17441 0.81411 0.75847 0.52219 0.92585 0.91754 0.76937 0.10255 0.02466 0.22487 0.51274 0.21995 0.51749 0.23288 0.51314 0.21793 0.51314 0.23416 0.51327 0.23041 0.51905 0.24763 0.51879 0.24575 0.51864 0.24626 0.47920 0.15452</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6399 2.3166 2.8816</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7523</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.5425 -104.7442 -93.1843</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.6540 -2.1998 -3.5491</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.9478 -6.2539 5.3060 -2.6540 -2.1998 -3.5491</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-220.5354 -24.6849 23.1520 -63.7914 -15.1022 11.8252 -13.4339 -8.9777 15.7045 -5.8161</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5436.9258 -689.0464 -535.0035 -134.1041 -73.2284 -185.7993 -107.4431 24.2720 -126.3815 -1029.5488 -1024.1684 -250.6449 -10.5905 -13.1653 -59.6649</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="5.40044"
                                 y3="0.825121"
                                 z3="0.266365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.396347"
                                 y3="-0.27423"
                                 z3="1.841216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.715841"
                                 y3="-1.741918"
                                 z3="-1.743671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.830771"
                                 y3="-0.375534"
                                 z3="-0.536654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.766743"
                                 y3="-0.147981"
                                 z3="-0.282377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.570073"
                                 y3="-0.820259"
                                 z3="-0.880062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.299131"
                                 y3="-0.117189"
                                 z3="0.782744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.771411"
                                 y3="-0.311902"
                                 z3="-1.596602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.709244"
                                 y3="1.168659"
                                 z3="0.245024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.013413"
                                 y3="-0.828766"
                                 z3="-0.323346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.651579"
                                 y3="0.235817"
                                 z3="1.020253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.118041"
                                 y3="0.047688"
                                 z3="-1.389546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.535397"
                                 y3="0.323577"
                                 z3="-0.070756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.879364"
                                 y3="1.794076"
                                 z3="0.723464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.178291"
                                 y3="-0.210924"
                                 z3="0.171775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.114275"
                                 y3="1.10389"
                                 z3="0.694773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.4206"
                                 y3="-0.559367"
                                 z3="-2.603489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.755151"
                                 y3="1.705914"
                                 z3="0.263396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.04214"
                                 y3="-1.836198"
                                 z3="-0.75147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.006548"
                                 y3="0.426382"
                                 z3="2.039206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.818818"
                                 y3="0.107051"
                                 z3="-2.22545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.832242"
                                 y3="2.81563"
                                 z3="1.116334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.134374"
                                 y3="-0.745046"
                                 z3="0.148032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.021605"
                                 y3="1.58837"
                                 z3="1.073152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.832172"
                                 y3="-0.11536"
                                 z3="2.715289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                        </bondArray>
                        <formula concise="C13H9BrO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.0418999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H9BrO2/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,15H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,9,10,12,8,11,5,13,4,7,6,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:25BrOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4s5;s2s4;s4;s5;s5;s7;s8;s1s11s12;s9;s10;s14s15;s8;s9;s10;s11;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 5.360007 0.000000 6.931005 4.030197 0.000000 4.792524 2.419350 2.390796 0.000000 7.253727 3.033899 2.404248 2.619831 0.000000 6.298301 2.938957 1.271426 1.509329 1.497065 0.000000 4.239732 1.400016 3.616992 1.423697 3.245769 2.598683 0.000000 4.234775 3.702812 2.872803 1.418571 3.777908 2.500881 2.433568 0.000000 7.118011 3.010527 3.662406 3.073635 1.419506 2.553296 3.315550 4.206971 0.000000 8.595116 4.076678 2.851316 3.876683 1.421032 2.505975 4.508638 4.978239 2.452265 0.000000 2.910647 2.453610 4.784373 2.472457 4.622306 3.886584 1.417793 2.814715 4.526362 5.918676 0.000000 2.925027 4.236635 4.245792 2.477528 5.012507 3.822969 2.838038 1.409110 5.218341 6.284877 2.461729 0.000000 1.960506 3.723795 5.013775 2.832104 5.327273 4.337997 2.433849 2.417372 5.321667 6.654217 1.406818 1.410499 0.000000 8.348830 4.032064 4.823986 4.478863 2.453819 3.839123 4.595245 5.607813 1.410402 2.827204 5.753919 6.594206 6.628900 0.000000 9.635063 4.870149 4.242810 5.061588 2.454747 3.807478 5.512189 6.207762 2.829277 1.408480 6.896856 7.465995 7.735987 2.451856 0.000000 9.528433 4.853787 5.059049 5.306466 2.834239 4.329413 5.550111 6.472725 2.447579 2.446144 6.829075 7.600417 7.727380 1.414986 1.416460 0.000000 5.098235 4.570099 2.588841 2.157198 3.964335 2.645949 3.417141 1.094591 4.571217 4.993205 3.908853 2.173357 3.415654 5.924273 6.258681 6.654306 0.000000 6.218288 2.781445 3.989662 2.736357 2.181309 2.779082 2.795265 3.730240 1.095114 3.445085 3.786796 4.525876 4.520101 2.175251 3.924353 3.439801 4.252578 0.000000 8.910430 4.580934 2.530814 4.144771 2.167202 2.675777 4.914819 5.119375 3.434934 1.095004 6.312740 6.473330 6.956435 3.921839 2.187404 3.447493 4.997631 4.336683 0.000000 3.005441 2.709836 5.733050 3.465851 5.338909 4.782098 2.188479 3.910208 5.099879 6.587638 1.095712 3.451402 2.177656 6.184313 7.450864 7.278230 5.004153 4.352136 7.035181 0.000000 3.037481 5.328833 4.920766 3.466027 5.919381 4.683198 3.930437 2.182395 6.147335 7.153540 3.451610 1.092405 2.184014 7.510513 8.354733 8.512071 2.517633 5.447193 7.281592 4.353049 0.000000 8.512439 4.527303 5.781870 5.131623 3.445964 4.724689 5.077495 6.191534 2.175504 3.922642 6.061102 7.024728 6.940197 1.095508 3.444426 2.179765 6.581364 2.504652 5.017195 6.375866 7.920891 0.000000 10.651842 5.803224 4.908740 6.015670 3.447126 4.679260 6.495156 7.135911 3.924689 2.174323 7.895816 8.431781 8.738120 3.444319 1.095419 2.181305 7.111471 5.019771 2.525304 8.439395 9.301566 4.349233 0.000000 10.481053 5.780432 6.129022 6.379553 3.930203 5.425188 6.553241 7.542127 3.440012 3.438835 7.791658 8.642478 8.725279 2.180319 2.181998 1.095965 7.722206 4.344208 4.356052 8.169132 9.551343 2.510247 2.512647 0.000000 5.267903 0.989538 4.992430 3.262334 3.967546 3.922973 1.988161 4.417375 3.769576 4.952855 2.511317 4.701218 3.906678 4.624804 5.619905 5.480546 5.369617 3.442152 5.476312 2.340616 5.777579 4.957346 6.525870 6.313953 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1977785 0.1587424 0.1480771</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= 178 178 178 178 178 MxSgAt= 25 MxSgA2= 25.</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 6441 NPrTT= 32988 LenC2= 5977 LenP2D= 20248.</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= 179 RedAO= T EigKep= 6.25D-04 NBF= 179</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179</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= 178 178 178 178 178 MxSgAt= 25 MxSgA2= 25.</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">-663.492759544606</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.514228143842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021468599236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.669659307852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.155431164010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.689398445056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019739137203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.744983352954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055584907898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.746114487962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001131135008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.746254704454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000140216493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.746287962269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033257815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.746291217309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003255039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.746291445441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000228132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.746291483322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.746291487155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.746291487479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.746291487506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.746291487523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-663.746291488</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.524054382313e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.473540426232e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.191629196066e+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=132806886.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      116871 IEndB=      116871 NGot=   402653184 MDV=   272762209</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   272762209 LenY=   272729727</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=  16110 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">-2.51748849e-01 9.11422838e-01 1.13370332e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016293347 0.005634568 0.003483369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014433647 -0.006849056 0.023975813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010139247 -0.063050552 -0.047034174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000731174 0.001176121 -0.001830154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005072181 -0.006589537 -0.001864405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006995863 0.055091144 0.041905619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005906083 0.005243666 -0.005521440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000951200 -0.002213436 -0.008021793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006737553 0.005352123 0.001032098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004656207 -0.008864594 -0.002724568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003894541 -0.001951813 0.001545038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005821953 0.001344238 -0.012322938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001754717 0.000984067 -0.001210691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001625959 0.009563932 0.001537989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006960468 -0.007424278 -0.000257101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008596245 0.006760275 0.004210974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000399060 -0.000142998 -0.000045439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003403895 0.001423898 -0.000630972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001284513 -0.001352442 -0.000608369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002013608 0.000456652 0.004972591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001868757 0.000909931 -0.000611621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000164529 0.004759789 0.000888881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004035518 -0.002059800 0.000823509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003414422 0.002224788 0.001583750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002193575 -0.000426686 -0.003275965</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.063050552</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013355002</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">-663.755930075573</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.756101946658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000171871085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.756083373752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000018572906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.756104666021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021292269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.756105145985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000479964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.756105266818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.756105273514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.756105273686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.756105273737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.756105273755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-663.756105274</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.516297510101e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.444547752560e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.177630797420e+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=132806886.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      116871 IEndB=      116871 NGot=   402653184 MDV=   272762209</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   272762209 LenY=   272729727</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=  16110 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="179">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179</array>
                     <array dataType="xsd:string" dictRef="x:label" size="179">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="179">-18.816945 -18.755936 -10.000905 -9.994632 -9.982474 -9.938839 -9.935149 -9.932082 -9.929063 -9.922555 -9.919462 -9.918667 -9.915891 -9.914679 -9.913412 -0.997869 -0.950175 -0.815305 -0.786055 -0.764265 -0.708445 -0.702380 -0.687348 -0.683066 -0.597511 -0.594023 -0.562230 -0.551214 -0.521657 -0.506088 -0.481608 -0.448375 -0.444572 -0.419335 -0.412554 -0.408432 -0.399125 -0.385512 -0.378683 -0.367763 -0.365731 -0.355600 -0.341780 -0.330876 -0.325752 -0.321093 -0.315939 -0.306105 -0.280298 -0.266575 -0.240453 -0.235305 -0.234320 -0.222346 -0.205979 -0.105700 -0.062148 -0.059055 -0.051982 -0.044155 -0.004345 0.009764 0.036917 0.045017 0.052969 0.080102 0.090823 0.096168 0.103479 0.124800 0.130942 0.135058 0.144150 0.148088 0.155674 0.161704 0.167725 0.195712 0.200546 0.207120 0.210479 0.225013 0.242619 0.257643 0.262248 0.270678 0.272913 0.280258 0.291487 0.299423 0.311927 0.320689 0.323566 0.329203 0.339026 0.345893 0.353463 0.355001 0.363495 0.367386 0.376524 0.378806 0.382151 0.390453 0.392120 0.401494 0.404204 0.414237 0.416077 0.420818 0.423179 0.438777 0.445314 0.457782 0.464288 0.476485 0.486640 0.500389 0.517773 0.518724 0.534717 0.554046 0.573461 0.593428 0.596581 0.620093 0.636737 0.639223 0.654700 0.670596 0.691891 0.710293 0.714006 0.759966 0.776453 0.787535 0.801545 0.846607 0.867070 0.887314 0.904807 0.910174 0.933907 0.944223 0.951457 0.966013 0.971349 0.999621 1.041474 1.077761 1.094098 1.120532 1.130425 1.149248 1.180249 1.188775 1.258116 1.271252 1.329635 1.403379 1.485430 1.664279 1.723171 7.554665 22.239877 22.393589 22.496216 22.533874 22.546568 22.555867 22.599212 22.647769 22.656760 22.669815 22.685757 22.755801 22.768001 41.505034 41.543197</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="179">29.116401 29.117104 15.955923 15.955086 15.957289 15.953584 15.952767 15.954522 15.954619 15.953516 15.956119 15.954326 15.955706 15.955625 15.954578 2.573660 2.603888 1.404505 1.511321 1.002506 1.512592 1.711848 1.600492 1.621898 1.622766 1.687342 1.532930 1.496676 1.457785 1.589519 1.158436 1.384071 1.416388 1.334248 1.291959 1.412699 1.224657 1.268435 1.255084 1.902794 1.459082 1.678299 1.466000 1.351005 1.674636 1.500657 1.513242 1.450703 1.076307 0.766215 1.189723 1.145458 1.392125 1.606713 2.319046 1.787936 1.453410 1.463170 1.618006 1.411832 1.722735 1.388727 0.390707 0.338753 0.380929 1.718652 1.580294 1.299249 1.756185 1.136303 1.227590 1.184854 1.436695 1.379431 1.813589 1.573174 1.577948 1.338200 1.188441 0.995214 1.257477 1.165949 1.293001 1.784204 1.360684 1.547959 1.535844 1.384286 1.442632 1.442594 1.483904 1.481286 1.914789 1.535001 1.617476 1.646100 1.707710 1.527374 1.836139 1.846048 1.802898 1.793557 1.597588 1.782756 1.563432 1.657717 2.000081 1.820387 1.864125 1.769750 2.083663 1.946643 1.501962 1.640803 1.840297 1.609795 1.939882 1.973689 2.548119 2.000308 1.906416 2.290898 2.752932 2.382105 2.867007 3.366449 2.019945 2.025880 1.919766 2.402783 1.978121 2.673926 2.656726 2.452357 2.557750 2.538515 2.554162 2.401448 2.818070 2.830550 2.870273 2.723366 2.778047 2.909239 2.969548 2.916327 2.889647 3.017311 3.055298 2.923048 2.932475 2.732631 2.768310 2.829866 2.693715 2.620429 2.669629 2.767537 2.718872 2.865567 2.900457 5.178979 5.093075 3.386892 57.407160 57.404886 57.404995 57.407158 57.406428 57.405358 57.403497 57.397956 57.392163 57.393517 57.393410 57.382866 57.381849 105.845325 105.844062</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.516297510101D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1781S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Mar  3 05:32:55 2018</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">Br O O C C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">0.026595 -0.412838 -0.164714 0.172718 0.362163 -0.011841 0.206054 -0.333117 -0.353076 -0.371374 -0.363757 -0.216977 -0.194819 -0.242354 -0.233695 -0.234021 0.267309 0.249626 0.268934 0.252707 0.256313 0.233320 0.235463 0.235101 0.366279</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="50">-9.93884 -9.93515 -9.93208 -9.92906 -9.92256 -9.91946 -9.91867 -9.91589 -9.91468 -9.91341 -0.99787 -0.95018 -0.81531 -0.78605 -0.76427 -0.70844 -0.70238 -0.68735 -0.68307 -0.59751 -0.59402 -0.56223 -0.55121 -0.52166 -0.50609 -0.48161 -0.44837 -0.44457 -0.41934 -0.41255 -0.40843 -0.39913 -0.38551 -0.37868 -0.36776 -0.36573 -0.35560 -0.34178 -0.33088 -0.32575 -0.32109 -0.31594 -0.30610 -0.28030 -0.26658 -0.24045 -0.23531 -0.23432 -0.22235 -0.20598</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="124">-0.10570 -0.06215 -0.05906 -0.05198 -0.04416 -0.00434 0.00976 0.03692 0.04502 0.05297 0.08010 0.09082 0.09617 0.10348 0.12480 0.13094 0.13506 0.14415 0.14809 0.15567 0.16170 0.16773 0.19571 0.20055 0.20712 0.21048 0.22501 0.24262 0.25764 0.26225 0.27068 0.27291 0.28026 0.29149 0.29942 0.31193 0.32069 0.32357 0.32920 0.33903 0.34589 0.35346 0.35500 0.36349 0.36739 0.37652 0.37881 0.38215 0.39045 0.39212 0.40149 0.40420 0.41424 0.41608 0.42082 0.42318 0.43878 0.44531 0.45778 0.46429 0.47648 0.48664 0.50039 0.51777 0.51872 0.53472 0.55405 0.57346 0.59343 0.59658 0.62009 0.63674 0.63922 0.65470 0.67060 0.69189 0.71029 0.71401 0.75997 0.77645 0.78754 0.80154 0.84661 0.86707 0.88731 0.90481 0.91017 0.93391 0.94422 0.95146 0.96601 0.97135 0.99962 1.04147 1.07776 1.09410 1.12053 1.13043 1.14925 1.18025 1.18878 1.25812 1.27125 1.32963 1.40338 1.48543 1.66428 1.72317 7.55467 22.23988 22.39359 22.49622 22.53387 22.54657 22.55587 22.59921 22.64777 22.65676 22.66982 22.68576 22.75580 22.76800 41.50503 41.54320</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="179">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="179">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="179">-18.81695 -18.75594 -10.00091 -9.99463 -9.98247 -9.93884 -9.93515 -9.93208 -9.92906 -9.92256 -9.91946 -9.91867 -9.91589 -9.91468 -9.91341 -0.99787 -0.95018 -0.81531 -0.78605 -0.76427 -0.70844 -0.70238 -0.68735 -0.68307 -0.59751 -0.59402 -0.56223 -0.55121 -0.52166 -0.50609 -0.48161 -0.44837 -0.44457 -0.41934 -0.41255 -0.40843 -0.39913 -0.38551 -0.37868 -0.36776 -0.36573 -0.35560 -0.34178 -0.33088 -0.32575 -0.32109 -0.31594 -0.30610 -0.28030 -0.26658 -0.24045 -0.23531 -0.23432 -0.22235 -0.20598 -0.10570 -0.06215 -0.05906 -0.05198 -0.04416 -0.00434 0.00976 0.03692 0.04502 0.05297 0.08010 0.09082 0.09617 0.10348 0.12480 0.13094 0.13506 0.14415 0.14809 0.15567 0.16170 0.16773 0.19571 0.20055 0.20712 0.21048 0.22501 0.24262 0.25764 0.26225 0.27068 0.27291 0.28026 0.29149 0.29942 0.31193 0.32069 0.32357 0.32920 0.33903 0.34589 0.35346 0.35500 0.36349 0.36739 0.37652 0.37881 0.38215 0.39045 0.39212 0.40149 0.40420 0.41424 0.41608 0.42082 0.42318 0.43878 0.44531 0.45778 0.46429 0.47648 0.48664 0.50039 0.51777 0.51872 0.53472 0.55405 0.57346 0.59343 0.59658 0.62009 0.63674 0.63922 0.65470 0.67060 0.69189 0.71029 0.71401 0.75997 0.77645 0.78754 0.80154 0.84661 0.86707 0.88731 0.90481 0.91017 0.93391 0.94422 0.95146 0.96601 0.97135 0.99962 1.04147 1.07776 1.09410 1.12053 1.13043 1.14925 1.18025 1.18878 1.25812 1.27125 1.32963 1.40338 1.48543 1.66428 1.72317 7.55467 22.23988 22.39359 22.49622 22.53387 22.54657 22.55587 22.59921 22.64777 22.65676 22.66982 22.68576 22.75580 22.76800 41.50503 41.54320</array>
                        <matrix cols="179"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  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  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">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="179">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="179">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="179">1.21474 0.78629 0.96747 1.32768 1.36316 0.20459 0.52870 0.52876 0.01075 0.01883 0.02645 1.13231 0.85942 0.94906 0.90212 1.17265 1.30161 0.98094 0.40609 0.51602 0.19867 1.13255 0.85913 0.97610 0.87772 1.34662 1.00970 1.00211 0.44597 0.27656 0.29284 1.17429 0.81388 0.74783 0.45774 0.90448 0.82151 0.89800 -0.05829 0.23135 -0.16859 1.17437 0.81389 0.75529 0.44840 0.90074 0.89435 0.80968 -0.10801 -0.17659 0.14350 1.17459 0.81369 0.78714 0.41148 0.92926 0.77833 0.76650 0.06244 0.12523 0.13360 1.17446 0.81381 0.77247 0.36250 0.86894 0.80907 0.84524 0.00487 0.18442 -0.02940 1.17442 0.81398 0.75761 0.55496 0.90264 0.74802 0.94809 0.03209 0.20773 0.18580 1.17441 0.81395 0.75659 0.56334 0.93870 0.90010 0.76328 0.13169 0.08836 0.19871 1.17441 0.81401 0.75583 0.55805 0.90517 0.92784 0.76965 0.04174 0.20730 0.20086 1.17429 0.81408 0.74339 0.53626 0.88727 0.83035 0.92998 -0.00699 0.24300 0.19076 1.17435 0.81410 0.75083 0.53389 0.91923 0.79702 0.91157 0.05901 0.20896 0.05451 1.17456 0.81396 0.75153 0.66595 0.76838 0.80394 0.94260 -0.01954 0.24207 0.04252 1.17440 0.81414 0.75483 0.52357 0.90652 0.91669 0.78549 -0.03354 0.16654 0.23455 1.17441 0.81414 0.75432 0.53456 0.93175 0.89430 0.78117 0.12931 0.02199 0.19794 1.17445 0.81414 0.75875 0.53518 0.92717 0.89453 0.77028 0.10137 0.03777 0.21522 0.51018 0.21487 0.51604 0.24252 0.51107 0.21801 0.50954 0.24365 0.51140 0.23117 0.51578 0.25494 0.51552 0.25248 0.51561 0.25285 0.48172 0.15347</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">Br O O C C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">0.022583 -0.418888 -0.219313 0.177796 0.344390 0.017744 0.193615 -0.325336 -0.329138 -0.354868 -0.342387 -0.223469 -0.185969 -0.243199 -0.233888 -0.228857 0.274950 0.241439 0.270926 0.246805 0.257433 0.229285 0.231996 0.231540 0.364810</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">-1.81079630e-01 9.37166587e-01 1.19600715e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4603 2.3820 3.0399</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8894</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-95.9829 -104.4836 -94.4947</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.2768 -1.9320 -0.5740</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.3375 -6.1632 3.8257 -2.2768 -1.9320 -0.5740</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-235.4797 -25.9684 30.0097 -67.3924 -14.4476 9.9373 -14.0434 -3.4786 17.4676 -4.3236</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5816.7831 -581.6762 -585.0696 -85.9619 -24.7804 -127.7854 -134.0125 60.4447 -145.3523 -1097.2279 -1098.8094 -236.5751 0.4186 0.6498 -45.7690</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">-663.7561053</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.954E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.326E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.7378652,-4.5821864,2.8443212,-1.6927369,-1.4364124,-0.4267468</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H9Br1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1810796 0.9371666 1.1960071</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="5.40043994"
                        y3="0.82512095"
                        z3="0.26636505">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000048906 0.000022731 0.000005444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000046997 0.000026099 0.000054152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000089570 -0.000196592 -0.000106870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000160635 -0.000007598 -0.000024837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000203748 -0.000010188 0.000095096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000131532 0.000159733 -0.000057108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000092526 -0.000015371 0.000032067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000023217 0.000020854 0.000082254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000062433 0.000048431 -0.000010405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000117478 0.000005130 -0.000013258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000053593 0.000022178 -0.000138753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000018475 0.000002947 -0.000135910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000076757 -0.000050923 0.000121229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002988 -0.000010960 -0.000003177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000025864 0.000014784 0.000003205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000019800 -0.000004842 0.000004037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000017527 -0.000007811 -0.000003521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000019459 -0.000007451 0.000025997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000020449 -0.000001494 0.000005160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000011804 0.000016413 0.000031623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000010142 -0.000001086 0.000024239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004111 0.000009961 -0.000002577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000006516 -0.000004926 0.000006067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000005332 0.000003403 0.000004286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000025667 -0.000033423 0.000001561</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.39634664"
                        y3="-0.27423"
                        z3="1.8412163"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.71584118"
                        y3="-1.7419183"
                        z3="-1.7436706"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.83077125"
                        y3="-0.37553375"
                        z3="-0.53665353"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.766743"
                        y3="-0.14798073"
                        z3="-0.28237737"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.57007327"
                        y3="-0.82025878"
                        z3="-0.88006175"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.29913123"
                        y3="-0.11718939"
                        z3="0.78274424"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.77141088"
                        y3="-0.31190187"
                        z3="-1.5966023"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.70924434"
                        y3="1.16865871"
                        z3="0.24502408"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.01341282"
                        y3="-0.82876568"
                        z3="-0.32334648"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.65157876"
                        y3="0.23581654"
                        z3="1.02025265"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.11804145"
                        y3="0.04768755"
                        z3="-1.38954563"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.53539687"
                        y3="0.32357674"
                        z3="-0.07075592"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.87936409"
                        y3="1.79407647"
                        z3="0.72346442"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.17829139"
                        y3="-0.21092399"
                        z3="0.17177502"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.11427477"
                        y3="1.10388951"
                        z3="0.69477333"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.42059983"
                        y3="-0.5593667"
                        z3="-2.60348926"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.7551512"
                        y3="1.70591364"
                        z3="0.26339553"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.04214025"
                        y3="-1.83619756"
                        z3="-0.75147049"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.0065484"
                        y3="0.42638184"
                        z3="2.03920561"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.81881828"
                        y3="0.10705051"
                        z3="-2.22544972"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.83224177"
                        y3="2.81562982"
                        z3="1.11633393"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.13437383"
                        y3="-0.74504579"
                        z3="0.1480322"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.02160454"
                        y3="1.58836994"
                        z3="1.07315203"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.83217191"
                        y3="-0.11535966"
                        z3="2.71528867"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.0418999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H9BrO2/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,15H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,9,10,12,8,11,5,13,4,7,6,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:25BrOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4s5;s2s4;s4;s5;s5;s7;s8;s1s11s12;s9;s10;s14s15;s8;s9;s10;s11;s12;s14;s15;s16;s2;/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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000266990</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H9BrO2)]</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="5.40044"
                        y3="0.82512"
                        z3="0.26637"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.39635"
                        y3="-0.27423"
                        z3="1.84122"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.71584"
                        y3="-1.74192"
                        z3="-1.74367"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.83077"
                        y3="-0.37553"
                        z3="-0.53665"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.76674"
                        y3="-0.14798"
                        z3="-0.28238"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.57007"
                        y3="-0.82026"
                        z3="-0.88006"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.29913"
                        y3="-0.11719"
                        z3="0.78274"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.77141"
                        y3="-0.3119"
                        z3="-1.5966"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.70924"
                        y3="1.16866"
                        z3="0.24502"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.01341"
                        y3="-0.82877"
                        z3="-0.32335"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.65158"
                        y3="0.23582"
                        z3="1.02025"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.11804"
                        y3="0.04769"
                        z3="-1.38955"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.5354"
                        y3="0.32358"
                        z3="-0.07076"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.87936"
                        y3="1.79408"
                        z3="0.72346"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.17829"
                        y3="-0.21092"
                        z3="0.17178"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.11428"
                        y3="1.10389"
                        z3="0.69477"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.4206"
                        y3="-0.55937"
                        z3="-2.60349"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.75515"
                        y3="1.70591"
                        z3="0.2634"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.04214"
                        y3="-1.8362"
                        z3="-0.75147"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.00655"
                        y3="0.42638"
                        z3="2.03921"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.81882"
                        y3="0.10705"
                        z3="-2.22545"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.83224"
                        y3="2.81563"
                        z3="1.11633"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.13437"
                        y3="-0.74505"
                        z3="0.14803"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.02161"
                        y3="1.58837"
                        z3="1.07315"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.83217"
                        y3="-0.11536"
                        z3="2.71529"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
               </bondArray>
               <formula concise="C13H9BrO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.0418999999998</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/C13H9BrO2/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,15H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,9,10,12,8,11,5,13,4,7,6,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:25BrOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4s5;s2s4;s4;s5;s5;s7;s8;s1s11s12;s9;s10;s14s15;s8;s9;s10;s11;s12;s14;s15;s16;s2;/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-6470.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=000266990-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000266990</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000216 0.000064 0.025263 0.009484</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.141640e-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">951.5310943657</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">179</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">415</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">179</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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="5.40044"
                                 y3="0.825121"
                                 z3="0.266365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.396347"
                                 y3="-0.27423"
                                 z3="1.841216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.715841"
                                 y3="-1.741918"
                                 z3="-1.743671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.830771"
                                 y3="-0.375534"
                                 z3="-0.536654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.766743"
                                 y3="-0.147981"
                                 z3="-0.282377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.570073"
                                 y3="-0.820259"
                                 z3="-0.880062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.299131"
                                 y3="-0.117189"
                                 z3="0.782744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.771411"
                                 y3="-0.311902"
                                 z3="-1.596602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.709244"
                                 y3="1.168659"
                                 z3="0.245024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.013413"
                                 y3="-0.828766"
                                 z3="-0.323346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.651579"
                                 y3="0.235817"
                                 z3="1.020253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.118041"
                                 y3="0.047688"
                                 z3="-1.389546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.535397"
                                 y3="0.323577"
                                 z3="-0.070756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.879364"
                                 y3="1.794076"
                                 z3="0.723464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.178291"
                                 y3="-0.210924"
                                 z3="0.171775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.114275"
                                 y3="1.10389"
                                 z3="0.694773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.4206"
                                 y3="-0.559367"
                                 z3="-2.603489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.755151"
                                 y3="1.705914"
                                 z3="0.263396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.04214"
                                 y3="-1.836198"
                                 z3="-0.75147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.006548"
                                 y3="0.426382"
                                 z3="2.039206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.818818"
                                 y3="0.107051"
                                 z3="-2.22545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.832242"
                                 y3="2.81563"
                                 z3="1.116334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.134374"
                                 y3="-0.745046"
                                 z3="0.148032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.021605"
                                 y3="1.58837"
                                 z3="1.073152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.832172"
                                 y3="-0.11536"
                                 z3="2.715289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                        </bondArray>
                        <formula concise="C13H9BrO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.0418999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H9BrO2/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,15H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,9,10,12,8,11,5,13,4,7,6,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:25BrOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4s5;s2s4;s4;s5;s5;s7;s8;s1s11s12;s9;s10;s14s15;s8;s9;s10;s11;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 5.360007 0.000000 6.931005 4.030197 0.000000 4.792524 2.419350 2.390796 0.000000 7.253727 3.033899 2.404248 2.619831 0.000000 6.298301 2.938957 1.271426 1.509329 1.497065 0.000000 4.239732 1.400016 3.616992 1.423697 3.245769 2.598683 0.000000 4.234775 3.702811 2.872803 1.418571 3.777908 2.500881 2.433567 0.000000 7.118011 3.010527 3.662406 3.073634 1.419507 2.553297 3.315549 4.206971 0.000000 8.595116 4.076678 2.851317 3.876683 1.421032 2.505976 4.508638 4.978240 2.452266 0.000000 2.910647 2.453609 4.784373 2.472459 4.622306 3.886584 1.417794 2.814715 4.526362 5.918676 0.000000 2.925028 4.236635 4.245791 2.477528 5.012507 3.822969 2.838038 1.409109 5.218340 6.284877 2.461729 0.000000 1.960506 3.723794 5.013775 2.832105 5.327273 4.337997 2.433849 2.417372 5.321667 6.654217 1.406818 1.410499 0.000000 8.348830 4.032064 4.823986 4.478862 2.453819 3.839123 4.595244 5.607812 1.410401 2.827204 5.753919 6.594206 6.628900 0.000000 9.635062 4.870149 4.242810 5.061588 2.454746 3.807478 5.512188 6.207762 2.829277 1.408479 6.896856 7.465994 7.735987 2.451856 0.000000 9.528434 4.853788 5.059050 5.306467 2.834239 4.329414 5.550111 6.472725 2.447579 2.446144 6.829075 7.600417 7.727380 1.414986 1.416461 0.000000 5.098235 4.570098 2.588840 2.157197 3.964335 2.645949 3.417141 1.094591 4.571217 4.993205 3.908853 2.173357 3.415654 5.924272 6.258681 6.654307 0.000000 6.218288 2.781445 3.989663 2.736358 2.181310 2.779083 2.795264 3.730240 1.095114 3.445086 3.786796 4.525875 4.520101 2.175251 3.924353 3.439801 4.252578 0.000000 8.910430 4.580934 2.530814 4.144771 2.167202 2.675777 4.914818 5.119375 3.434935 1.095004 6.312740 6.473330 6.956435 3.921838 2.187404 3.447493 4.997631 4.336684 0.000000 3.005441 2.709835 5.733050 3.465852 5.338909 4.782098 2.188479 3.910208 5.099878 6.587638 1.095711 3.451403 2.177657 6.184313 7.450864 7.278230 5.004153 4.352135 7.035181 0.000000 3.037482 5.328832 4.920765 3.466027 5.919381 4.683197 3.930437 2.182395 6.147335 7.153540 3.451611 1.092405 2.184014 7.510512 8.354732 8.512071 2.517633 5.447193 7.281592 4.353050 0.000000 8.512440 4.527303 5.781870 5.131624 3.445964 4.724690 5.077495 6.191534 2.175504 3.922642 6.061102 7.024728 6.940197 1.095509 3.444426 2.179765 6.581364 2.504652 5.017196 6.375866 7.920891 0.000000 10.651842 5.803224 4.908740 6.015670 3.447126 4.679260 6.495156 7.135911 3.924690 2.174323 7.895817 8.431781 8.738121 3.444319 1.095420 2.181305 7.111472 5.019772 2.525304 8.439395 9.301566 4.349234 0.000000 10.481053 5.780433 6.129022 6.379553 3.930204 5.425189 6.553241 7.542127 3.440013 3.438835 7.791659 8.642478 8.725280 2.180320 2.181999 1.095965 7.722206 4.344209 4.356052 8.169132 9.551343 2.510247 2.512647 0.000000 5.267903 0.989539 4.992430 3.262334 3.967546 3.922974 1.988161 4.417375 3.769577 4.952855 2.511317 4.701218 3.906679 4.624804 5.619905 5.480547 5.369617 3.442152 5.476312 2.340616 5.777579 4.957347 6.525870 6.313954 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H9BrO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-4.355356"
                                 y3="-0.396072"
                                 z3="-0.141935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.700805"
                                 y3="-1.168865"
                                 z3="1.460468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.917897"
                                 y3="2.509471"
                                 z3="0.350956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.28379"
                                 y3="0.783375"
                                 z3="0.09368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.860903"
                                 y3="0.334363"
                                 z3="-0.04911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.711138"
                                 y3="1.268653"
                                 z3="0.166172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.205462"
                                 y3="-0.394517"
                                 z3="0.726229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.654419"
                                 y3="1.617951"
                                 z3="-0.566311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.719019"
                                 y3="-0.888569"
                                 z3="-0.755726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.147822"
                                 y3="0.733302"
                                 z3="0.402576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.578326"
                                 y3="-0.742026"
                                 z3="0.658241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.021757"
                                 y3="1.290117"
                                 z3="-0.658525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.461198"
                                 y3="0.099771"
                                 z3="-0.04251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.845726"
                                 y3="-1.699049"
                                 z3="-1.006498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.269699"
                                 y3="-0.085427"
                                 z3="0.168289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.121443"
                                 y3="-1.303496"
                                 z3="-0.539305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.28451"
                                 y3="2.548085"
                                 z3="-1.009194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.733165"
                                 y3="-1.193658"
                                 z3="-1.122176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.241253"
                                 y3="1.689021"
                                 z3="0.928795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.948884"
                                 y3="-1.64647"
                                 z3="1.15347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.721271"
                                 y3="1.940918"
                                 z3="-1.188136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.733206"
                                 y3="-2.634937"
                                 z3="-1.564702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.257367"
                                 y3="0.221879"
                                 z3="0.528872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.995108"
                                 y3="-1.937476"
                                 z3="-0.728824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.252153"
                                 y3="-1.936377"
                                 z3="1.895005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                        </bondArray>
                        <formula concise="C13H9BrO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.0418999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H9BrO2/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,15H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,9,10,12,8,11,5,13,4,7,6,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:25BrOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4s5;s2s4;s4;s5;s5;s7;s8;s1s11s12;s9;s10;s14s15;s8;s9;s10;s11;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1977784 0.1587424 0.1480771</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= 6441 NPrTT= 32988 LenC2= 5977 LenP2D= 20248.</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= 179 RedAO= T EigKep= 6.25D-04 NBF= 179</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179</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= 178 178 178 178 178 MxSgAt= 25 MxSgA2= 25.</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">-663.509663127265</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-662.962707915373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.546955211892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.426793540979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.464085625606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.624893067914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.198099526935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.749785534655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124892466741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.753700694358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003915159702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.755875482595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002174788237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.756055753709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000180271114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.756070750924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014997215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.756071868609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001117685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.756072065351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000196742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.756072088819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.756072089680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.756072089822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.756072089852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.756072089845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-663.756072090</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">6.516297676012e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.444547895512e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.177630961455e+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=132807178.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      117163 IEndB=      117163 NGot=   402653184 MDV=   272761917</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   272761917 LenY=   272729435</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=  16110 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=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 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=1111111111111111111111111</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= 402652751 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=132697708.</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= 16110 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 0 Test12= 8.74D-15 1.28D-09 XBig12= 5.54D+02 9.32D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 77 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 8.74D-15 1.28D-09 XBig12= 1.37D+02 2.14D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 8.74D-15 1.28D-09 XBig12= 5.49D-01 1.35D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 8.74D-15 1.28D-09 XBig12= 3.89D-04 2.77D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 8.74D-15 1.28D-09 XBig12= 8.24D-08 3.22D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 8.74D-15 1.28D-09 XBig12= 8.38D-12 2.86D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.74D-15 1.28D-09 XBig12= 2.03D-15 4.86D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 381 with 78 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 167.51 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">267.659 -2.459 147.351 11.394 -0.696 87.528</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">451.359 2.316 342.505 37.113 1.512 158.536</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">PT1317.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Mar  3 05:38:53 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-18.81694 -18.75593 -10.00090 -9.99463 -9.98247 -9.93883 -9.93515 -9.93208 -9.92906 -9.92256 -9.91946 -9.91868 -9.91590 -9.91468 -9.91341 -0.99787 -0.95017 -0.81530 -0.78606 -0.76426 -0.70844 -0.70238 -0.68735 -0.68307 -0.59751 -0.59402 -0.56223 -0.55121 -0.52165 -0.50609 -0.48161 -0.44837 -0.44457 -0.41933 -0.41255 -0.40843 -0.39912 -0.38551 -0.37868 -0.36776 -0.36573 -0.35560 -0.34178 -0.33087 -0.32575 -0.32109 -0.31594 -0.30610 -0.28029 -0.26656 -0.24045 -0.23530 -0.23432 -0.22234 -0.20597</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="124">-0.10570 -0.06215 -0.05905 -0.05198 -0.04415 -0.00434 0.00976 0.03691 0.04498 0.05297 0.08010 0.09082 0.09616 0.10348 0.12480 0.13095 0.13506 0.14415 0.14809 0.15568 0.16170 0.16773 0.19572 0.20055 0.20712 0.21049 0.22503 0.24263 0.25764 0.26226 0.27068 0.27289 0.28025 0.29149 0.29945 0.31193 0.32071 0.32356 0.32919 0.33902 0.34590 0.35346 0.35499 0.36348 0.36737 0.37653 0.37878 0.38215 0.39045 0.39213 0.40151 0.40419 0.41423 0.41607 0.42080 0.42317 0.43876 0.44531 0.45782 0.46430 0.47647 0.48662 0.50036 0.51776 0.51873 0.53474 0.55401 0.57346 0.59342 0.59658 0.62010 0.63674 0.63920 0.65471 0.67060 0.69192 0.71029 0.71399 0.75995 0.77646 0.78753 0.80156 0.84659 0.86707 0.88730 0.90480 0.91014 0.93391 0.94422 0.95145 0.96601 0.97134 0.99961 1.04146 1.07779 1.09411 1.12054 1.13043 1.14928 1.18026 1.18879 1.25811 1.27125 1.32966 1.40338 1.48543 1.66428 1.72320 7.55470 22.23988 22.39359 22.49622 22.53387 22.54656 22.55587 22.59921 22.64777 22.65676 22.66981 22.68576 22.75580 22.76800 41.50504 41.54320</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="25">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">Br O O C C C C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">0.022577 -0.418888 -0.219363 0.177792 0.344048 0.017944 0.193796 -0.325425 -0.328941 -0.354747 -0.342604 -0.223439 -0.185970 -0.243183 -0.233874 -0.228882 0.274965 0.241419 0.270873 0.246853 0.257426 0.229278 0.231989 0.231558 0.364797</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">Br O O C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.022577 -0.054091 -0.219363 0.177792 0.344048 0.017944 0.193796 -0.050460 -0.087521 -0.083874 -0.095751 0.033987 -0.185970 -0.013905 -0.001884 0.002675</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">1.16980951e-01 -1.52556541e+00 -7.11754269e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.67659130e+02 -2.45936410e+00 1.47350669e+02 1.13941287e+01 -6.96238360e-01 8.75282253e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-12.1317 -3.0117 -0.0006 0.0002 0.0003 2.4827 29.1628 46.5605 64.7895</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="69">29.0564 46.5456 64.7827 101.9966 153.3863 165.0058 186.5347 208.3176 218.7329 263.4110 329.8011 353.9700 374.2992 403.3544 408.9951 440.6714 484.9609 533.9473 553.3798 591.6785 613.4426 647.8785 676.1038 696.6458 700.5876 741.9233 798.5535 829.1128 830.6845 847.1924 858.4630 912.7603 945.9827 963.9601 987.1639 990.2999 1003.5279 1024.8466 1066.7603 1084.1099 1089.6179 1151.9518 1155.2347 1173.5727 1187.3369 1236.3542 1273.2404 1289.7093 1317.8210 1378.6929 1385.6487 1388.1134 1435.0153 1472.7497 1478.2229 1534.9309 1582.3619 1587.1941 1594.0934 1609.3375 3126.9667 3137.5320 3142.4266 3148.8153 3157.9596 3158.7453 3169.0305 3183.7701 3577.8325</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">7.7099 5.0700 5.0707 7.1017 7.4107 6.5248 6.2444 9.0769 6.0625 4.8530 2.1125 1.9776 5.3278 3.0701 4.0952 3.4031 4.2891 8.0609 6.4312 4.4866 6.4499 6.8146 4.4041 2.3871 2.8769 2.5038 1.9302 1.8838 1.5684 5.8837 1.2623 5.8342 1.4791 1.3948 1.3919 6.1339 1.3375 2.2016 2.3559 1.6388 1.9824 1.8929 1.4790 1.0580 1.1332 2.1785 2.3710 1.7344 1.3427 7.2911 4.9314 7.0980 2.2846 2.5415 2.3448 10.3409 7.2765 6.4203 6.9691 6.0892 1.0850 1.0881 1.0924 1.0925 1.0893 1.0963 1.1011 1.0965 1.0662</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="69">0.0038 0.0065 0.0125 0.0435 0.1027 0.1047 0.1280 0.2321 0.1709 0.1984 0.1354 0.1460 0.4398 0.2943 0.4036 0.3894 0.5943 1.3540 1.1604 0.9254 1.4301 1.6853 1.1861 0.6826 0.8319 0.8120 0.7252 0.7630 0.6377 2.4881 0.5481 2.8638 0.7799 0.7636 0.7991 3.5442 0.7936 1.3624 1.5796 1.1348 1.3868 1.4800 1.1630 0.8586 0.9413 1.9620 2.2647 1.6997 1.3739 8.1654 5.5786 8.0582 2.7718 3.2478 3.0189 14.3545 10.7345 9.5294 10.4341 9.2919 6.2506 6.3108 6.3556 6.3822 6.4005 6.4449 6.5150 6.5484 8.0417</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="69">0.1969 0.8906 1.3249 2.0902 1.1775 2.4632 0.0948 1.4258 0.5749 7.1206 44.0114 68.4979 19.8152 0.3655 4.2477 11.3408 10.1901 6.4596 9.4324 6.6866 0.4858 9.9909 17.5591 31.3263 37.5987 31.6283 16.7811 31.4637 32.4155 68.3866 0.7976 124.2062 6.7708 4.1596 1.6800 1.6086 1.1102 3.9493 61.2045 4.3547 53.8293 69.2022 9.9671 0.1502 16.4088 38.3401 95.3267 201.8474 8.1110 13.3007 58.9308 46.1924 20.9662 24.6493 0.5051 150.2956 47.3031 139.8372 140.5844 13.3641 0.1446 5.6572 3.8195 23.1961 0.1668 22.4375 22.7124 1.7203 43.0367</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="25">35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="5175">-0.06 0.07 0.09 0.01 -0.19 -0.28 -0.06 -0.03 -0.15 0.00 -0.08 -0.12 0.03 -0.01 -0.01 -0.01 -0.05 -0.11 0.00 -0.11 -0.18 -0.02 -0.02 -0.03 0.14 -0.02 -0.02 -0.02 0.04 0.09 -0.01 -0.08 -0.13 -0.04 0.01 0.02 -0.03 -0.01 -0.02 0.19 0.03 0.08 0.03 0.09 0.20 0.14 0.08 0.19 -0.03 0.00 0.01 0.18 -0.06 -0.10 -0.10 0.05 0.09 0.00 -0.10 -0.17 -0.05 0.06 0.10 0.28 0.02 0.07 -0.01 0.13 0.28 0.18 0.11 0.27 0.00 -0.20 -0.30 -0.04 0.06 -0.02 -0.08 -0.08 0.07 -0.04 -0.08 0.11 0.00 -0.09 0.03 0.03 -0.03 0.03 0.00 -0.08 0.07 -0.04 -0.07 0.04 0.04 -0.09 -0.01 0.05 -0.11 0.16 0.05 0.11 -0.15 -0.05 -0.03 0.02 0.03 -0.05 -0.04 -0.02 -0.02 -0.01 0.09 -0.04 0.10 0.10 0.19 -0.22 0.11 0.12 -0.09 0.07 -0.10 -0.02 0.04 -0.22 0.30 0.03 0.17 -0.25 -0.09 -0.01 0.04 0.06 -0.04 -0.07 0.10 -0.10 0.21 0.11 0.31 -0.37 0.14 0.17 -0.15 -0.11 -0.04 0.10 -0.02 0.04 0.05 -0.02 0.08 0.10 -0.04 -0.05 0.16 0.01 -0.06 -0.08 0.01 -0.01 0.02 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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000008415 0.000013322 -0.000147827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000003728 0.000019612 -0.000163309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000034546 -0.000059330 0.000105635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000011625 0.000003438 -0.000009689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000036169 0.000056257 -0.000030681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000085837 0.000010015 0.000025579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000014497 0.000025515 -0.000023956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000038077 -0.000009777 0.000053557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000015744 0.000001347 0.000010885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000027529 0.000016296 0.000083307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000045871 -0.000002653 0.000023400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000015586 0.000012926 -0.000017217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000008782 -0.000012166 -0.000004758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000002930 -0.000008208 0.000013857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000045372 -0.000041147 -0.000007154</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.396347"
                        y3="-0.27423"
                        z3="1.841216"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.715841"
                        y3="-1.741918"
                        z3="-1.743671"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.830771"
                        y3="-0.375534"
                        z3="-0.536654"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.766743"
                        y3="-0.147981"
                        z3="-0.282377"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.570073"
                        y3="-0.820259"
                        z3="-0.880062"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.299131"
                        y3="-0.117189"
                        z3="0.782744"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.771411"
                        y3="-0.311902"
                        z3="-1.596602"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.709244"
                        y3="1.168659"
                        z3="0.245024"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.013413"
                        y3="-0.828766"
                        z3="-0.323346"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.651579"
                        y3="0.235817"
                        z3="1.020253"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.118041"
                        y3="0.047688"
                        z3="-1.389546"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.535397"
                        y3="0.323577"
                        z3="-0.070756"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.879364"
                        y3="1.794076"
                        z3="0.723464"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.178291"
                        y3="-0.210924"
                        z3="0.171775"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.114275"
                        y3="1.10389"
                        z3="0.694773"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.4206"
                        y3="-0.559367"
                        z3="-2.603489"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.755151"
                        y3="1.705914"
                        z3="0.263396"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.04214"
                        y3="-1.836198"
                        z3="-0.75147"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.006548"
                        y3="0.426382"
                        z3="2.039206"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.818818"
                        y3="0.107051"
                        z3="-2.22545"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.832242"
                        y3="2.81563"
                        z3="1.116334"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.134374"
                        y3="-0.745046"
                        z3="0.148032"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.021605"
                        y3="1.58837"
                        z3="1.073152"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.832172"
                        y3="-0.11536"
                        z3="2.715289"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.0418999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H9BrO2/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,15H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,9,10,12,8,11,5,13,4,7,6,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:25BrOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4s5;s2s4;s4;s5;s5;s7;s8;s1s11s12;s9;s10;s14s15;s8;s9;s10;s11;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
