<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000184344</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-0.57746"
                        y3="-3.35094"
                        z3="-0.60709"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.17559"
                        y3="1.69092"
                        z3="-1.76346"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.3361"
                        y3="-2.8004"
                        z3="0.01872"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.2292"
                        y3="-0.56188"
                        z3="-1.10604"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.63405"
                        y3="-0.43676"
                        z3="-1.6134"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.81158"
                        y3="0.76284"
                        z3="-0.31669"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.38406"
                        y3="-0.43297"
                        z3="0.1539"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.55712"
                        y3="0.73559"
                        z3="-1.12478"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.54972"
                        y3="0.04284"
                        z3="-0.51362"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.33821"
                        y3="-1.69011"
                        z3="-0.65637"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.75043"
                        y3="-1.75727"
                        z3="-0.14504"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.4248"
                        y3="1.9875"
                        z3="-0.03896"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.56484"
                        y3="-0.39562"
                        z3="0.89925"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.28247"
                        y3="-0.87509"
                        z3="0.25115"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.66942"
                        y3="1.41797"
                        z3="-0.25962"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.60505"
                        y3="2.02191"
                        z3="0.71762"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.17223"
                        y3="0.83605"
                        z3="1.18454"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.13338"
                        y3="-0.4169"
                        z3="1.26149"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.52167"
                        y3="1.86885"
                        z3="0.75055"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.25549"
                        y3="0.95306"
                        z3="1.51251"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.00353"
                        y3="-1.39186"
                        z3="-2.0465"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.65867"
                        y3="0.28514"
                        z3="-2.46742"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.97985"
                        y3="2.91234"
                        z3="-0.41809"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.01023"
                        y3="-1.33091"
                        z3="1.25273"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.18892"
                        y3="-1.94379"
                        z3="0.06393"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.09485"
                        y3="2.13189"
                        z3="-0.85273"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.07856"
                        y3="2.97995"
                        z3="0.93647"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.09187"
                        y3="0.86127"
                        z3="1.77096"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.70192"
                        y3="-1.13155"
                        z3="1.85461"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.61512"
                        y3="2.93623"
                        z3="0.9444"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.91956"
                        y3="1.30652"
                        z3="2.29847"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
               </bondArray>
               <formula concise="C 17 H 11 Br 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">316.08469999999977</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/C17H11BrO2/c18-15-14(10-11-6-2-1-3-7-11)16(19)12-8-4-5-9-13(12)17(15)20/h1-9H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,16,17,14,15,12,13,5,9,6,7,4,10,8,11,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:31BrO1O1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s6;s2s4s6;s5;s1s4;s3s7s10;s6;s7;s9;s9;s12;s13s16;s14;s15;s18s19;s5;s5;s12;s13;s14;s15;s16;s17;s18;s19;s20;/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-29462.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=000184344.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000184344</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 3 4 4 4 5 5 5 6 6 6 7 7 9 9 10 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">10 8 11 5 8 10 9 21 22 7 8 12 11 13 14 15 11 16 23 17 24 18 25 19 26 17 27 28 20 29 20 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.8972 1.2108 1.2074 1.4989 1.5173 1.3405 1.5093 1.1119 1.1185 1.4068 1.4925 1.3975 1.4982 1.3968 1.4016 1.4035 1.5034 1.4024 1.0941 1.4026 1.0946 1.3981 1.089 1.3964 1.0916 1.395 1.0908 1.091 1.3981 1.0889 1.3992 1.0889 1.088</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">5 5 8 4 4 4 9 9 21 7 7 8 6 6 11 2 2 4 5 5 14 1 1 4 3 3 7 6 6 16 7 7 17 9 9 18 9 9 19 12 12 17 13 13 16 14 14 20 15 15 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">8 10 10 9 21 22 21 22 22 8 12 12 11 13 13 4 6 6 14 15 15 4 11 11 7 10 10 16 23 23 17 24 24 18 25 25 19 26 26 17 27 27 16 28 28 20 29 29 20 30 30 19 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">114.2158 125.4863 120.2972 110.3956 111.8139 109.4474 110.8053 109.7501 104.458 120.5072 119.9895 119.5005 120.8297 119.9838 119.1837 121.1917 122.4149 116.3933 120.4412 119.6667 119.8918 122.7652 113.9176 123.3171 122.102 122.7065 115.1911 119.8698 119.5671 120.5628 119.8724 119.567 120.5602 119.8581 120.2659 119.8756 119.9545 119.8394 120.2061 120.1269 119.6772 120.1956 120.1544 119.6469 120.1984 120.2658 119.7552 119.9791 120.1775 119.8462 119.9762 119.8518 120.0897 120.0585</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="80">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">8 8 8 10 10 10 5 5 10 10 5 5 8 8 4 4 21 21 22 22 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 11 11 5 5 15 15 5 5 14 14 1 1 4 4 6 6 23 23 7 7 24 24 9 9 25 25 9 9 26 26 12 12 27 27 14 14 29 29 15 15 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">5 5 5 5 5 5 8 8 8 8 10 10 10 10 9 9 9 9 9 9 7 7 7 7 8 8 8 8 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">9 21 22 9 21 22 2 6 2 6 1 11 1 11 14 15 14 15 14 15 11 13 11 13 2 4 2 4 16 23 16 23 3 10 3 10 17 24 17 24 18 25 18 25 19 26 19 26 3 7 3 7 17 27 17 27 16 28 16 28 20 29 20 29 20 30 20 30 13 28 13 28 19 31 19 31 18 31 18 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">-83.8708 152.281 37.034 95.8281 -28.0201 -143.267 -15.3993 164.4961 164.8846 -15.2199 0.5233 -179.3832 -179.7948 0.2988 -95.2592 84.9261 29.1694 -150.6454 144.0167 -35.798 0.0451 179.4327 -179.351 0.0367 -165.1956 14.9103 14.2033 -165.6907 -0.4853 179.3008 -179.8874 -0.1013 165.6559 -14.5453 -13.7366 166.0622 0.4359 -179.3371 179.8336 0.0607 -179.6055 0.6157 0.2088 -179.5699 179.5729 -0.4644 -0.2429 179.7198 14.4766 -165.3208 -165.6095 14.5931 0.462 -179.7167 -179.322 0.4993 -0.4606 179.7152 179.31 -0.5142 -0.0449 179.9975 179.7348 -0.2229 0.1128 -179.8436 -179.8498 0.1938 0.0113 179.8345 -179.8091 0.0142 -0.0855 179.9118 179.872 -0.1306 0.0514 -179.9459 -179.9923 0.0104</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">177</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 10011 NPrTT= 51478 LenC2= 9047 LenP2D= 29865.</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= 223 RedAO= T EigKep= 2.21D-04 NBF= 223</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223</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 16 out of a maximum of 177</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="87">0.00078 0.00518 0.00928 0.01152 0.01431 0.01475 0.01544 0.01629 0.01760 0.02022 0.02074 0.02086 0.02089 0.02092 0.02102 0.02105 0.02108 0.02110 0.02113 0.02113 0.02124 0.02126 0.02215 0.02830 0.04090 0.04475 0.05901 0.06741 0.09893 0.13227 0.15797 0.15983 0.15998 0.16000 0.16000 0.16001 0.16001 0.16012 0.16019 0.17213 0.19081 0.22000 0.22001 0.22009 0.22592 0.23471 0.23698 0.24477 0.24559 0.24831 0.24994 0.25057 0.25764 0.26495 0.29443 0.31038 0.31696 0.31977 0.32171 0.32522 0.32720 0.33367 0.34288 0.34343 0.34597 0.34704 0.34728 0.34941 0.34969 0.35047 0.35142 0.37014 0.40734 0.41600 0.41690 0.41881 0.44659 0.45312 0.45609 0.45692 0.45787 0.45858 0.46202 0.48514 0.60139 0.80779 1.00340</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.39051968D-10.</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">0.00032844 0.00000005</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000004 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="167">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="167">3.68725 2.40412 2.39209 2.87227 2.85176 2.60233 2.90637 2.08328 2.08613 2.68442 2.81677 2.67540 2.82791 2.67452 2.68063 2.68204 2.83536 2.66522 2.06808 2.66590 2.06802 2.67127 2.07073 2.66947 2.07040 2.67837 2.06913 2.06922 2.67133 2.07092 2.67298 2.07099 2.07080 2.02524 2.18662 2.07133 1.95660 1.90985 1.87774 1.91552 1.90328 1.89974 2.10349 2.09182 2.08787 2.11061 2.09377 2.07877 2.08909 2.11498 2.07906 2.10513 2.10315 2.07487 2.12755 1.98744 2.16818 2.12021 2.13065 2.03232 2.09489 2.06692 2.12138 2.09361 2.06741 2.12217 2.10481 2.08793 2.09044 2.10331 2.08040 2.09947 2.09577 2.09386 2.09355 2.09650 2.09292 2.09376 2.09779 2.08970 2.09569 2.09940 2.08919 2.09459 2.08618 2.09803 2.09896 -1.51575 2.63803 0.57668 1.62703 -0.50237 -2.56372 -0.06596 3.08733 3.07453 -0.05537 0.03608 -3.11153 -3.10430 0.03128 -1.74718 1.40486 0.37898 -2.75217 2.45854 -0.67260 0.00672 3.13944 -3.13432 -0.00160 -3.09291 0.03681 0.04813 -3.10533 -0.00161 3.13938 3.14053 -0.00166 3.11376 -0.03102 -0.01904 3.11937 0.00399 -3.13683 3.13687 -0.00395 -3.13633 0.00141 -0.00502 3.13272 3.13534 -0.00080 0.00401 -3.13212 0.00264 -3.13574 -3.13337 0.01143 0.00242 -3.13973 -3.13855 0.00249 -0.00318 3.13938 3.13761 -0.00301 0.00081 3.13814 -3.13692 0.00041 0.00119 -3.13609 3.13727 -0.00001 -0.00003 3.14060 -3.14106 -0.00044 0.00444 3.14106 -3.13288 0.00375 -0.00544 3.14113 3.13183 -0.00479</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="167">0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="167">-0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00014 -0.00012 -0.00013 -0.00014 -0.00012 0.00010 0.00006 0.00011 0.00006 -0.00003 -0.00003 -0.00003 -0.00003 -0.00038 -0.00036 -0.00037 -0.00035 -0.00039 -0.00037 -0.00001 0.00000 -0.00001 0.00000 -0.00009 -0.00004 -0.00008 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00005 0.00004 0.00004 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00003 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="167">-0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 0.00005 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00001 0.00004 -0.00002 0.00003 -0.00006 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00005 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="167">-0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00006 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00010 -0.00007 -0.00013 -0.00015 -0.00012 0.00007 0.00006 0.00011 0.00010 -0.00005 0.00000 -0.00009 -0.00005 -0.00040 -0.00039 -0.00037 -0.00037 -0.00042 -0.00041 -0.00001 0.00000 -0.00002 -0.00001 -0.00009 -0.00007 -0.00008 -0.00006 0.00001 0.00001 0.00000 0.00000 0.00005 0.00006 0.00004 0.00005 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 0.00001 -0.00003 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="167">3.68722 2.40411 2.39208 2.87226 2.85176 2.60234 2.90636 2.08329 2.08613 2.68442 2.81677 2.67540 2.82791 2.67451 2.68063 2.68204 2.83538 2.66522 2.06808 2.66591 2.06802 2.67127 2.07073 2.66948 2.07040 2.67837 2.06913 2.06922 2.67133 2.07093 2.67298 2.07099 2.07080 2.02525 2.18659 2.07134 1.95666 1.90984 1.87774 1.91551 1.90327 1.89971 2.10349 2.09182 2.08787 2.11062 2.09377 2.07876 2.08909 2.11497 2.07906 2.10514 2.10313 2.07487 2.12756 1.98745 2.16817 2.12021 2.13065 2.03232 2.09489 2.06692 2.12138 2.09361 2.06741 2.12216 2.10481 2.08792 2.09045 2.10331 2.08039 2.09947 2.09577 2.09386 2.09355 2.09650 2.09292 2.09376 2.09779 2.08970 2.09569 2.09940 2.08919 2.09459 2.08618 2.09803 2.09896 -1.51584 2.63793 0.57661 1.62690 -0.50252 -2.56384 -0.06588 3.08739 3.07464 -0.05527 0.03603 -3.11153 -3.10439 0.03124 -1.74758 1.40447 0.37860 -2.75253 2.45812 -0.67301 0.00672 3.13945 -3.13434 -0.00161 -3.09300 0.03673 0.04805 -3.10540 -0.00159 3.13939 3.14053 -0.00167 3.11381 -0.03096 -0.01900 3.11942 0.00399 -3.13683 3.13688 -0.00394 -3.13632 0.00142 -0.00501 3.13272 3.13533 -0.00078 0.00402 -3.13210 0.00266 -3.13573 -3.13339 0.01139 0.00242 -3.13973 -3.13855 0.00249 -0.00317 3.13939 3.13762 -0.00300 0.00081 3.13814 -3.13692 0.00041 0.00119 -3.13609 3.13724 -0.00003 -0.00003 3.14059 -3.14107 -0.00045 0.00444 3.14106 -3.13288 0.00374 -0.00543 3.14113 3.13183 -0.00479</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">0.000007 0.000001 0.001327 0.000328</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">-1.344771e-09</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="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 3 4 4 4 5 5 5 6 6 6 7 7 9 9 10 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">10 8 11 5 8 10 9 21 22 7 8 12 11 13 14 15 11 16 23 17 24 18 25 19 26 17 27 28 20 29 20 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.9512 1.2722 1.2658 1.5199 1.5091 1.3771 1.538 1.1024 1.1039 1.4205 1.4906 1.4158 1.4965 1.4153 1.4185 1.4193 1.5004 1.4104 1.0944 1.4107 1.0943 1.4136 1.0958 1.4126 1.0956 1.4173 1.0949 1.095 1.4136 1.0959 1.4145 1.0959 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">5 5 8 4 4 4 9 9 21 7 7 8 6 6 11 2 2 4 5 5 14 1 1 4 3 3 7 6 6 16 7 7 17 9 9 18 9 9 19 12 12 17 13 13 16 14 14 20 15 15 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">8 10 10 9 21 22 21 22 22 8 12 12 11 13 13 4 6 6 14 15 15 4 11 11 7 10 10 16 23 23 17 24 24 18 25 25 19 26 26 17 27 27 16 28 28 20 29 29 20 30 30 19 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">116.0376 125.2841 118.6783 112.105 109.4263 107.5865 109.7511 109.05 108.8468 120.5212 119.8526 119.6262 120.9293 119.9642 119.1046 119.6958 121.1793 119.1215 120.6149 120.5013 118.8811 121.8999 113.8717 124.2276 121.4792 122.0773 116.4432 120.0283 118.4257 121.546 119.9549 118.4539 121.5912 120.5966 119.6293 119.7736 120.5107 119.198 120.2906 120.0788 119.9694 119.9518 120.1209 119.9154 119.9637 120.1944 119.7309 120.0743 120.2866 119.7016 120.0114 119.5295 120.2084 120.2615</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="79">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">8 8 8 10 10 10 5 5 10 10 5 5 8 8 4 4 21 21 22 22 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 11 11 5 5 15 15 5 5 14 14 1 1 4 4 6 6 23 23 7 7 24 24 9 9 25 25 9 9 26 26 12 12 27 27 14 14 29 29 15 15 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">5 5 5 5 5 5 8 8 8 8 10 10 10 10 9 9 9 9 9 9 7 7 7 7 8 8 8 8 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">9 21 22 9 21 22 2 6 2 6 1 11 1 11 14 15 14 15 14 15 11 13 11 13 2 4 2 4 16 23 16 23 3 10 3 10 17 24 17 24 18 25 18 25 19 26 19 26 3 7 3 7 17 27 17 27 16 28 16 28 20 29 20 29 20 30 20 30 13 28 13 28 19 31 19 31 18 31 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">-86.8461 151.1482 33.0413 93.2222 -28.7836 -146.8904 -3.7789 176.891 176.1575 -3.1726 2.067 -178.2774 -177.8631 1.7925 -100.1063 80.4924 21.7138 -157.6875 140.8642 -38.5372 0.3852 179.8769 -179.5833 -0.0917 -177.2109 2.1089 2.7577 -177.9225 -0.092 179.8735 179.9392 -0.0953 178.4051 -1.7774 -1.0908 178.7267 0.2287 -179.7271 179.7296 -0.2262 -179.6982 0.0809 -0.2873 179.4918 179.6415 -0.0459 0.2299 -179.4575 0.1514 -179.6649 -179.5288 0.6549 0.1388 -179.893 -179.8256 0.1425 -0.1824 179.8731 179.772 -0.1725 0.0465 179.8022 -179.7323 0.0234 0.0685 -179.6846 179.7525 -0.0005 -0.0015 179.943 -179.9696 -0.0252 0.2543 179.9695 -179.5006 0.2147 -0.3115 179.9733 179.4407</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-0.57746"
                                 y3="-3.350943"
                                 z3="-0.607093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.175589"
                                 y3="1.690916"
                                 z3="-1.763463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.336097"
                                 y3="-2.800398"
                                 z3="0.018722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.229204"
                                 y3="-0.561878"
                                 z3="-1.10604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.634054"
                                 y3="-0.436764"
                                 z3="-1.613396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.811576"
                                 y3="0.762836"
                                 z3="-0.316687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.384064"
                                 y3="-0.432969"
                                 z3="0.153903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.557115"
                                 y3="0.735593"
                                 z3="-1.124776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.549722"
                                 y3="0.042844"
                                 z3="-0.513615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.338209"
                                 y3="-1.690106"
                                 z3="-0.656368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.750432"
                                 y3="-1.757272"
                                 z3="-0.145043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.424802"
                                 y3="1.987496"
                                 z3="-0.038962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.564843"
                                 y3="-0.395622"
                                 z3="0.899245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.282465"
                                 y3="-0.875094"
                                 z3="0.251145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.669419"
                                 y3="1.41797"
                                 z3="-0.25962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.605053"
                                 y3="2.021907"
                                 z3="0.717618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.172232"
                                 y3="0.836054"
                                 z3="1.184545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.133385"
                                 y3="-0.416904"
                                 z3="1.261492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.521666"
                                 y3="1.868852"
                                 z3="0.750551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.255487"
                                 y3="0.953056"
                                 z3="1.512514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.003527"
                                 y3="-1.391857"
                                 z3="-2.046499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.658667"
                                 y3="0.285137"
                                 z3="-2.467421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.979847"
                                 y3="2.912344"
                                 z3="-0.418091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.010235"
                                 y3="-1.330911"
                                 z3="1.252727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.188921"
                                 y3="-1.943786"
                                 z3="0.063927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.094847"
                                 y3="2.131889"
                                 z3="-0.852727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.078557"
                                 y3="2.979947"
                                 z3="0.936468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.091871"
                                 y3="0.861269"
                                 z3="1.770955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.701922"
                                 y3="-1.131553"
                                 z3="1.854614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.615116"
                                 y3="2.93623"
                                 z3="0.944404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.919562"
                                 y3="1.306518"
                                 z3="2.29847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 11 Br 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.08469999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H11BrO2/c18-15-14(10-11-6-2-1-3-7-11)16(19)12-8-4-5-9-13(12)17(15)20/h1-9H,10H2">
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                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  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="223">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="223">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="223">1.21379 0.79744 1.27700 1.04365 1.34262 0.42500 0.23974 0.52369 0.03060 0.01276 0.01942 1.13244 0.85918 0.97369 0.85138 1.22494 1.14809 1.03025 0.36482 0.25395 0.30271 1.13246 0.85916 0.97700 0.84947 1.24839 1.16176 0.98796 0.34961 0.23006 0.33380 1.17443 0.81370 0.76127 0.37272 0.89868 0.90195 0.77932 -0.07598 -0.32063 0.09948 1.17416 0.81413 0.71362 0.78082 0.85402 0.95760 0.90417 0.07994 0.33314 0.17191 1.17430 0.81370 0.75393 0.45204 0.87386 0.93524 0.82276 -0.00073 -0.19581 0.08440 1.17431 0.81373 0.75416 0.46846 0.89330 0.90897 0.82585 0.00239 -0.20791 0.12961 1.17450 0.81359 0.78728 0.37880 0.87190 0.87111 0.77390 0.16118 0.17659 0.13452 1.17438 0.81395 0.75775 0.35959 0.82197 0.92705 0.84543 0.07932 -0.23369 -0.03155 1.17450 0.81363 0.73511 0.86308 0.87358 0.84627 0.83238 0.26604 0.00448 0.26808 1.17448 0.81367 0.79021 0.30617 0.88935 0.90368 0.73206 0.09883 0.04549 0.15386 1.17436 0.81396 0.75514 0.55532 0.87455 0.95126 0.79668 0.10607 0.16848 0.18363 1.17437 0.81396 0.75564 0.55344 0.86959 0.95782 0.79396 0.10844 0.15368 0.18160 1.17436 0.81400 0.75376 0.53936 0.83205 0.94392 0.85350 0.14976 0.20052 0.12388 1.17436 0.81400 0.75285 0.54633 0.84142 0.92724 0.86278 0.17944 0.12342 0.16681 1.17440 0.81409 0.75800 0.52593 0.87434 0.94621 0.79591 0.07905 0.09809 0.16082 1.17440 0.81409 0.75833 0.52650 0.89171 0.92016 0.80353 0.18033 -0.05041 0.20494 1.17439 0.81411 0.75632 0.50901 0.83451 0.93087 0.85575 0.18171 0.02947 0.15093 1.17439 0.81410 0.75561 0.51338 0.82791 0.94402 0.84949 0.12021 0.14323 0.09588 1.17439 0.81414 0.75544 0.52451 0.83797 0.92051 0.86257 0.18949 -0.01607 0.18017 0.50624 0.23762 0.50133 0.23334 0.51149 0.20494 0.51054 0.20387 0.51803 0.23897 0.51558 0.21483 0.51669 0.23828 0.51652 0.23774 0.51934 0.24955 0.51944 0.24990 0.51954 0.24733</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.6659 2.4510 1.6554</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0317</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-111.0506 -126.1928 -123.1367</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.6419 2.3352 4.2788</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.0761 -6.0661 -3.0100 11.6419 2.3352 4.2788</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">73.4621 140.8275 38.1347 -18.1542 59.0370 68.7276 2.4366 21.3872 25.8497 -0.1577</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4916.7126 -2380.9293 -795.9267 91.3943 7.1905 112.7634 -110.6302 -8.8326 -123.4913 -1186.6134 -895.5922 -546.2092 -5.1423 1.4775 -20.6630</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-0.574426"
                                 y3="-3.325611"
                                 z3="-0.531405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.121655"
                                 y3="1.883082"
                                 z3="-1.416447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.203776"
                                 y3="-2.775134"
                                 z3="0.591188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.208777"
                                 y3="-0.456124"
                                 z3="-0.950641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.600806"
                                 y3="-0.345396"
                                 z3="-1.550816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.942394"
                                 y3="0.805026"
                                 z3="-0.264707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.482611"
                                 y3="-0.40295"
                                 z3="0.251897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.595439"
                                 y3="0.819927"
                                 z3="-0.902895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.651795"
                                 y3="0.060666"
                                 z3="-0.503951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.356473"
                                 y3="-1.61225"
                                 z3="-0.460485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.719971"
                                 y3="-1.687305"
                                 z3="0.161173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.687453"
                                 y3="2.005502"
                                 z3="-0.174565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.763839"
                                 y3="-0.404106"
                                 z3="0.853152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.497321"
                                 y3="-0.913433"
                                 z3="0.086343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.80019"
                                 y3="1.419403"
                                 z3="-0.121651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.962269"
                                 y3="2.001364"
                                 z3="0.428738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.500864"
                                 y3="0.795432"
                                 z3="0.943011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.467457"
                                 y3="-0.538897"
                                 z3="1.043815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.770563"
                                 y3="1.793592"
                                 z3="0.834313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.605817"
                                 y3="0.815763"
                                 z3="1.423342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.881551"
                                 y3="-1.309379"
                                 z3="-2.006074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.56308"
                                 y3="0.424608"
                                 z3="-2.340966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.249805"
                                 y3="2.922087"
                                 z3="-0.582008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.15796"
                                 y3="-1.349368"
                                 z3="1.238826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.39897"
                                 y3="-1.964898"
                                 z3="-0.206048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.155935"
                                 y3="2.177269"
                                 z3="-0.580922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.536915"
                                 y3="2.930697"
                                 z3="0.49951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.491185"
                                 y3="0.794198"
                                 z3="1.410187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.115421"
                                 y3="-1.302716"
                                 z3="1.488437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.877264"
                                 y3="2.847315"
                                 z3="1.115954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.358137"
                                 y3="1.106433"
                                 z3="2.165195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 11 Br 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.08469999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H11BrO2/c18-15-14(10-11-6-2-1-3-7-11)16(19)12-8-4-5-9-13(12)17(15)20/h1-9H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,16,17,14,15,12,13,5,9,6,7,4,10,8,11,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:31BrO1O1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s6;s2s4s6;s5;s1s4;s3s7s10;s6;s7;s9;s9;s12;s13s16;s14;s15;s18s19;s5;s5;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 5.329007 0.000000 3.046580 5.483138 0.000000 2.922912 2.407913 3.684488 0.000000 3.312753 2.819759 4.996663 1.519940 0.000000 4.844345 2.409108 3.690314 2.586221 3.941042 0.000000 4.301277 3.685571 2.412493 2.948303 4.464009 1.420535 0.000000 4.323434 1.272205 4.212302 1.509089 2.569294 1.490568 2.527922 0.000000 3.972793 3.441784 5.728669 2.536719 1.537983 4.660245 5.210410 3.358596 0.000000 1.951208 3.631301 2.422982 1.377094 2.573846 2.897705 2.547617 2.483610 3.442414 0.000000 2.903097 4.217957 1.265840 2.544014 3.969784 2.538219 1.496468 2.946697 4.755011 1.500406 0.000000 6.260029 2.853170 4.865676 3.879438 5.080350 1.415762 2.454480 2.512484 5.691964 4.313160 3.832175 0.000000 5.410429 4.862902 2.850298 4.363262 5.878939 2.455457 1.415293 3.823704 6.574048 3.846478 2.510544 2.832140 0.000000 3.839730 4.814131 6.018579 3.478360 2.568993 5.715491 6.003964 4.553440 1.418531 3.954629 5.274904 6.843952 7.319280 0.000000 5.257098 3.229345 6.568253 3.304580 2.568181 4.784352 5.600758 3.535535 1.419275 4.389789 5.492129 5.519106 6.881998 2.443641 0.000000 7.062588 4.262513 5.092506 5.033841 6.354032 2.447853 2.828672 3.808488 6.955721 5.181765 4.325016 1.410371 2.450671 8.016156 6.809732 0.000000 6.701901 5.091905 4.260204 5.228100 6.689622 2.829212 2.446856 4.319758 7.334447 4.994267 3.809018 2.449837 1.410735 8.223446 7.404609 1.417333 0.000000 5.040117 5.742718 7.050600 4.703303 3.871335 6.678663 6.996360 5.591869 2.460017 5.165782 6.354696 7.690978 8.234607 1.413575 2.823655 8.825617 9.067600 0.000000 6.187626 4.497031 7.524964 4.575326 3.869361 5.901100 6.653284 4.798738 2.458785 5.505333 6.535727 6.539779 7.848404 2.821721 1.412625 7.746248 8.332145 2.443370 0.000000 6.101158 5.617167 7.743228 5.156303 4.384518 6.762300 7.287205 5.697760 2.846548 5.836812 6.919106 7.560461 8.477284 2.450807 2.451872 8.706721 9.119363 1.413608 1.414480 0.000000 2.819293 3.814747 5.058073 2.154102 1.102425 4.703788 4.996594 3.447670 2.174091 2.736664 4.220278 5.934531 6.392583 2.673143 3.441104 7.144197 7.339111 4.072146 4.611355 4.868137 0.000000 4.279730 2.412512 5.746744 2.131391 1.103932 4.091933 4.876003 2.623649 2.166190 3.371896 4.636734 5.025888 6.266197 3.379862 2.728629 6.378629 6.906043 4.562947 4.102377 4.856055 1.794515 0.000000 6.856572 2.510945 5.816944 4.194380 5.142202 2.162667 3.435909 2.694247 5.676223 4.915250 4.698887 1.094383 3.926264 6.941712 5.288897 2.191318 3.451900 7.729380 6.286835 7.446985 6.082875 4.885635 0.000000 5.425379 5.813000 2.504212 4.965888 6.477148 3.436678 2.162529 4.688749 7.169256 4.172297 2.686880 3.926222 1.094347 7.753811 7.611363 3.452817 2.192090 8.665605 8.538343 9.029155 6.856141 6.977980 5.020142 0.000000 3.152054 5.354140 5.716890 3.606682 2.768498 6.017150 6.102654 4.918959 2.179433 3.780536 5.139599 7.267023 7.407011 1.095784 3.437900 8.385823 8.446724 2.176534 3.917484 3.441434 2.443842 3.692981 7.478812 7.718402 0.000000 5.725846 2.443780 6.701284 3.295888 2.759113 4.333514 5.372822 3.084818 2.175273 4.548313 5.523431 4.863438 6.615420 3.434676 1.095607 6.203448 6.967410 3.919243 2.181083 3.445678 3.776647 2.553636 4.468254 7.457474 4.340878 0.000000 8.144323 4.925740 6.165099 6.007919 7.253154 3.440065 3.923606 4.685864 7.805227 6.247884 5.419925 2.175057 3.441456 8.916109 7.516845 1.094937 2.181134 9.665043 8.391621 9.429527 8.090297 7.180441 2.529947 4.359949 9.351093 6.821233 0.000000 7.585134 6.165013 4.921174 6.294949 7.769334 3.924195 3.438942 5.414734 8.397031 5.971237 4.684010 3.440873 2.174844 9.244556 8.454840 2.181301 1.094985 10.054149 9.333295 10.097034 8.393635 7.998150 4.359278 2.530164 9.447735 8.022209 2.510894 0.000000 5.365864 6.783408 7.519555 5.544455 4.744053 7.571581 7.750400 6.545075 3.449329 5.816849 6.973674 8.636824 8.947198 2.176157 3.919517 9.718249 9.857619 1.095886 3.438552 2.179882 4.761257 5.501554 8.739694 9.276857 2.501193 5.015087 10.586187 10.812182 0.000000 7.192186 4.830543 8.298574 5.351758 4.742080 6.320252 7.194360 5.309531 3.448373 6.348023 7.266596 6.743114 8.308264 3.917612 2.175013 7.914933 8.627465 3.438017 1.095919 2.180018 5.568485 4.814067 6.358430 9.065984 5.013367 2.508250 8.437142 9.595295 4.346784 0.000000 7.056809 6.592379 8.644454 6.218194 5.480336 7.700197 8.210741 6.703755 3.942367 6.851438 7.868971 8.427000 9.338824 3.444434 3.445390 9.522928 9.939334 2.181265 2.182619 1.095819 5.943256 5.930669 8.290025 9.871435 4.346747 4.352235 10.198751 10.880043 2.514142 2.514868 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3572033 0.2156706 0.1500840</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= 215 215 215 215 215 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 10011 NPrTT= 51478 LenC2= 8952 LenP2D= 29420.</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= 223 RedAO= T EigKep= 1.95D-04 NBF= 223</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223</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= 215 215 215 215 215 MxSgAt= 31 MxSgA2= 31.</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">-816.848060828720</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.745877606938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.102183221783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.010859240119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.264981633181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.114641414424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103782174305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.148633075796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033991661372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.159241615026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010608539230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.161043196922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001801581896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.161170319499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000127122577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.161186378178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016058679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.161188021831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001643653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.161188113615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.161188144616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.161188147777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.161188147804</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">-817.161188147828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.161188147813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-817.161188148</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">8.052912061053e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.644022380910e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.648387470795e+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=317702851.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      170475 IEndB=      170475 NGot=   939524096 MDV=   627440846</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   627440846 LenY=   627390676</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=  24976 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">2.61980375e-01 9.64293853e-01 6.51276740e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008738177 -0.019562334 -0.000838081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026935349 0.064148108 -0.041132607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039209480 -0.071195129 0.013259798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010420412 0.025267506 -0.013551793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007153248 -0.004369780 -0.026691961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006970665 0.000111239 -0.004624170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006170587 -0.006120533 -0.002515073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027983090 -0.064135066 0.041056788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002028406 -0.000732349 -0.006669381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019304562 -0.009276311 0.011068707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034493668 0.065102654 -0.011075608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000286144 0.012318380 -0.001978478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009728296 -0.007456586 0.005641048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001041380 -0.006525449 0.001051488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003526838 0.006579675 -0.003006016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000183183 0.013828289 -0.001433441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009635571 -0.006890236 0.006708906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005207766 -0.007217310 0.005987914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001079612 0.010131549 0.002620546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006097198 0.003689238 0.007520544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003542574 0.001884940 0.005978072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003293269 -0.001860754 0.008401538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001082885 -0.000479029 -0.000805508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001049864 -0.000753612 -0.000790297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000327332 -0.003746409 -0.001680958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000863352 0.001192348 -0.002219739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001390146 0.002408379 0.000833940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002271080 0.000267425 0.001630519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002758778 -0.003027077 0.002540393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000656017 0.004735957 0.000813236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003351350 0.001682279 0.003899673</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.071195129</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017906298</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">-817.178339351146</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.178376272261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036921116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.178375483685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000788576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.178376434548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000950863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.178376467707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.178376483989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.178376484566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.178376484613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.178376484632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.178376484618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</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">-817.178376485</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">8.042341113679e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.594841821297e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.624484059467e+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=317702851.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      170475 IEndB=      170475 NGot=   939524096 MDV=   627440846</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   627440846 LenY=   627390676</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=  24976 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="223">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223</array>
                     <array dataType="xsd:string" dictRef="x:label" size="223">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="223">-18.783901 -18.782002 -10.020117 -10.018418 -9.991258 -9.964952 -9.951744 -9.950477 -9.941432 -9.941104 -9.938632 -9.938401 -9.923077 -9.920188 -9.907616 -9.907170 -9.906830 -9.906411 -9.902832 -0.977754 -0.975859 -0.822096 -0.802443 -0.778495 -0.749288 -0.726532 -0.715805 -0.691593 -0.674355 -0.650485 -0.625775 -0.589488 -0.574042 -0.547458 -0.540594 -0.526667 -0.502211 -0.478461 -0.462134 -0.448994 -0.435495 -0.419596 -0.413022 -0.409836 -0.406494 -0.404306 -0.395292 -0.383006 -0.379783 -0.376909 -0.372208 -0.367295 -0.350620 -0.343915 -0.339252 -0.331408 -0.319526 -0.311805 -0.300054 -0.296603 -0.265216 -0.264127 -0.258706 -0.244694 -0.238027 -0.231605 -0.226439 -0.220475 -0.161750 -0.093187 -0.071620 -0.060019 -0.039097 -0.037182 -0.023162 0.013398 0.040222 0.045555 0.055457 0.085576 0.093063 0.102393 0.107448 0.111759 0.113243 0.122246 0.130925 0.132079 0.139477 0.146229 0.149600 0.155164 0.157024 0.174617 0.181733 0.184817 0.193580 0.199681 0.207801 0.217345 0.226284 0.227419 0.243522 0.247275 0.253582 0.263236 0.269316 0.274536 0.276062 0.284760 0.290664 0.294177 0.303713 0.310299 0.321300 0.323029 0.328787 0.332966 0.339043 0.342875 0.345999 0.349011 0.353515 0.360531 0.365799 0.369532 0.371938 0.381009 0.384542 0.391357 0.395879 0.398186 0.403361 0.408657 0.414693 0.418834 0.427570 0.434042 0.446142 0.455524 0.460902 0.464607 0.479905 0.482542 0.496131 0.503971 0.513641 0.524770 0.534824 0.541711 0.545826 0.553399 0.571309 0.581199 0.591540 0.604092 0.618613 0.636525 0.641549 0.660062 0.663057 0.668160 0.697417 0.723930 0.724930 0.751846 0.757559 0.781399 0.807656 0.829632 0.840202 0.855341 0.879706 0.891655 0.913550 0.929544 0.937923 0.952355 0.959186 0.964754 0.986333 0.999344 1.012246 1.032936 1.047496 1.066171 1.092544 1.112516 1.122711 1.143623 1.147618 1.174649 1.182737 1.193389 1.223501 1.266716 1.286412 1.342860 1.360529 1.453923 1.494452 1.673052 1.736682 8.207182 22.224817 22.348000 22.439956 22.525224 22.549264 22.549800 22.554662 22.571724 22.605660 22.639042 22.656475 22.665510 22.674867 22.694100 22.730353 22.761658 22.785756 41.526153 41.552851</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="223">29.116576 29.116534 15.954468 15.954252 15.954849 15.953880 15.952019 15.951847 15.955448 15.955677 15.953870 15.954086 15.956190 15.955331 15.955891 15.955815 15.956147 15.954919 15.954508 2.587999 2.626867 1.550016 1.281212 1.430991 1.090668 1.533808 1.681569 1.559592 1.605921 1.689521 1.671795 1.551506 1.521937 1.433145 1.520258 1.495089 1.275663 1.511956 1.044379 1.527451 1.230803 1.171325 1.411710 1.309290 1.314575 1.404626 2.011212 1.664692 1.401371 1.601278 1.299100 1.354355 1.371130 1.211845 1.396892 1.556514 1.024043 1.425809 1.278396 1.263192 1.162760 1.172050 1.284363 1.175176 2.311907 2.120188 1.135792 1.399011 1.914817 1.587066 1.490255 1.502131 1.377512 1.455546 1.921381 1.754872 0.481109 0.309042 0.334189 1.390177 1.622373 1.471605 1.335896 1.640373 1.339626 1.436106 1.213571 1.264342 1.218004 1.378066 1.102417 1.375611 1.274752 1.874541 1.380382 1.323365 1.329307 1.358813 1.272218 0.921384 1.513111 1.266881 1.303432 1.574216 1.663682 1.594323 1.407303 1.570065 1.680375 1.403545 1.851073 1.474824 1.792161 1.391042 1.976781 1.549164 1.595832 1.773180 1.677895 1.860642 1.745767 1.540475 1.778004 1.881083 1.643726 1.541374 1.693125 1.551125 1.641291 1.929770 1.653304 1.571860 1.762670 1.766020 2.024681 2.007586 1.681677 2.151618 1.750074 1.888483 2.014018 2.676066 1.928892 1.967979 1.726617 2.082350 2.274921 2.383424 1.873608 1.875601 1.932507 1.958545 1.945795 2.044289 2.456230 3.043230 3.167411 1.971672 2.453276 2.181923 2.661082 1.935402 2.587986 2.296900 2.700023 2.289069 2.521776 2.411713 2.545746 2.360750 2.607668 2.566392 2.518092 2.746811 2.904480 2.833408 2.808619 2.857949 2.843855 2.808275 2.919434 2.791248 3.038882 2.853035 2.898597 2.962508 2.969198 2.678613 2.633129 2.894334 3.033434 2.921825 2.780356 2.713082 2.877526 2.770391 2.738519 2.722565 2.823870 2.893214 2.944200 5.155313 5.251054 3.577428 57.413970 57.407301 57.408889 57.404365 57.407715 57.404170 57.406562 57.413733 57.393701 57.402373 57.386392 57.390836 57.399721 57.396950 57.383592 57.381376 57.384452 105.843995 105.839670</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.042341113679D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4999S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-14T03:35:35.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">Br O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">0.074278 -0.141454 -0.129673 0.595066 -0.783522 0.286300 0.237125 -0.143377 0.485790 -0.677148 0.092199 -0.379442 -0.362479 -0.385107 -0.388648 -0.226830 -0.223580 -0.237067 -0.238219 -0.243119 0.256148 0.265330 0.283574 0.285594 0.243000 0.269595 0.245025 0.245741 0.231112 0.230656 0.233132</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="63">-9.96495 -9.95174 -9.95048 -9.94143 -9.94110 -9.93863 -9.93840 -9.92308 -9.92019 -9.90762 -9.90717 -9.90683 -9.90641 -9.90283 -0.97775 -0.97586 -0.82210 -0.80244 -0.77849 -0.74929 -0.72653 -0.71580 -0.69159 -0.67435 -0.65048 -0.62578 -0.58949 -0.57404 -0.54746 -0.54059 -0.52667 -0.50221 -0.47846 -0.46213 -0.44899 -0.43550 -0.41960 -0.41302 -0.40984 -0.40649 -0.40431 -0.39529 -0.38301 -0.37978 -0.37691 -0.37221 -0.36730 -0.35062 -0.34392 -0.33925 -0.33141 -0.31953 -0.31180 -0.30005 -0.29660 -0.26522 -0.26413 -0.25871 -0.24469 -0.23803 -0.23160 -0.22644 -0.22048</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="155">-0.16175 -0.09319 -0.07162 -0.06002 -0.03910 -0.03718 -0.02316 0.01340 0.04022 0.04555 0.05546 0.08558 0.09306 0.10239 0.10745 0.11176 0.11324 0.12225 0.13092 0.13208 0.13948 0.14623 0.14960 0.15516 0.15702 0.17462 0.18173 0.18482 0.19358 0.19968 0.20780 0.21734 0.22628 0.22742 0.24352 0.24728 0.25358 0.26324 0.26932 0.27454 0.27606 0.28476 0.29066 0.29418 0.30371 0.31030 0.32130 0.32303 0.32879 0.33297 0.33904 0.34287 0.34600 0.34901 0.35351 0.36053 0.36580 0.36953 0.37194 0.38101 0.38454 0.39136 0.39588 0.39819 0.40336 0.40866 0.41469 0.41883 0.42757 0.43404 0.44614 0.45552 0.46090 0.46461 0.47990 0.48254 0.49613 0.50397 0.51364 0.52477 0.53482 0.54171 0.54583 0.55340 0.57131 0.58120 0.59154 0.60409 0.61861 0.63653 0.64155 0.66006 0.66306 0.66816 0.69742 0.72393 0.72493 0.75185 0.75756 0.78140 0.80766 0.82963 0.84020 0.85534 0.87971 0.89166 0.91355 0.92954 0.93792 0.95235 0.95919 0.96475 0.98633 0.99934 1.01225 1.03294 1.04750 1.06617 1.09254 1.11252 1.12271 1.14362 1.14762 1.17465 1.18274 1.19339 1.22350 1.26672 1.28641 1.34286 1.36053 1.45392 1.49445 1.67305 1.73668 8.20718 22.22482 22.34800 22.43996 22.52522 22.54926 22.54980 22.55466 22.57172 22.60566 22.63904 22.65647 22.66551 22.67487 22.69410 22.73035 22.76166 22.78576 41.52615 41.55285</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="223">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="223">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="223">-18.78390 -18.78200 -10.02012 -10.01842 -9.99126 -9.96495 -9.95174 -9.95048 -9.94143 -9.94110 -9.93863 -9.93840 -9.92308 -9.92019 -9.90762 -9.90717 -9.90683 -9.90641 -9.90283 -0.97775 -0.97586 -0.82210 -0.80244 -0.77849 -0.74929 -0.72653 -0.71580 -0.69159 -0.67435 -0.65048 -0.62578 -0.58949 -0.57404 -0.54746 -0.54059 -0.52667 -0.50221 -0.47846 -0.46213 -0.44899 -0.43550 -0.41960 -0.41302 -0.40984 -0.40649 -0.40431 -0.39529 -0.38301 -0.37978 -0.37691 -0.37221 -0.36730 -0.35062 -0.34392 -0.33925 -0.33141 -0.31953 -0.31180 -0.30005 -0.29660 -0.26522 -0.26413 -0.25871 -0.24469 -0.23803 -0.23160 -0.22644 -0.22048 -0.16175 -0.09319 -0.07162 -0.06002 -0.03910 -0.03718 -0.02316 0.01340 0.04022 0.04555 0.05546 0.08558 0.09306 0.10239 0.10745 0.11176 0.11324 0.12225 0.13092 0.13208 0.13948 0.14623 0.14960 0.15516 0.15702 0.17462 0.18173 0.18482 0.19358 0.19968 0.20780 0.21734 0.22628 0.22742 0.24352 0.24728 0.25358 0.26324 0.26932 0.27454 0.27606 0.28476 0.29066 0.29418 0.30371 0.31030 0.32130 0.32303 0.32879 0.33297 0.33904 0.34287 0.34600 0.34901 0.35351 0.36053 0.36580 0.36953 0.37194 0.38101 0.38454 0.39136 0.39588 0.39819 0.40336 0.40866 0.41469 0.41883 0.42757 0.43404 0.44614 0.45552 0.46090 0.46461 0.47990 0.48254 0.49613 0.50397 0.51364 0.52477 0.53482 0.54171 0.54583 0.55340 0.57131 0.58120 0.59154 0.60409 0.61861 0.63653 0.64155 0.66006 0.66306 0.66816 0.69742 0.72393 0.72493 0.75185 0.75756 0.78140 0.80766 0.82963 0.84020 0.85534 0.87971 0.89166 0.91355 0.92954 0.93792 0.95235 0.95919 0.96475 0.98633 0.99934 1.01225 1.03294 1.04750 1.06617 1.09254 1.11252 1.12271 1.14362 1.14762 1.17465 1.18274 1.19339 1.22350 1.26672 1.28641 1.34286 1.36053 1.45392 1.49445 1.67305 1.73668 8.20718 22.22482 22.34800 22.43996 22.52522 22.54926 22.54980 22.55466 22.57172 22.60566 22.63904 22.65647 22.66551 22.67487 22.69410 22.73035 22.76166 22.78576 41.52615 41.55285</array>
                        <matrix cols="223"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  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">18  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">19  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">20  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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  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="223">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="223">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="223">1.21548 0.79069 1.27459 1.02980 1.34357 0.43618 0.24689 0.52797 0.02879 0.01218 0.02101 1.13255 0.85910 0.97651 0.87754 1.24167 1.12077 0.99514 0.38527 0.26721 0.33627 1.13257 0.85907 0.98092 0.87429 1.24526 1.12135 0.98517 0.38336 0.25203 0.33312 1.17449 0.81372 0.76161 0.41297 0.88975 0.88808 0.77096 -0.06141 -0.32581 0.12101 1.17419 0.81412 0.71645 0.77345 0.83989 0.96552 0.89835 0.06908 0.32646 0.17076 1.17433 0.81373 0.75244 0.47142 0.88291 0.92464 0.80787 -0.05106 -0.18885 0.12137 1.17434 0.81374 0.75272 0.49193 0.89976 0.89792 0.81368 -0.02011 -0.21992 0.14191 1.17457 0.81361 0.78534 0.41761 0.88517 0.86230 0.73514 0.14182 0.15160 0.15907 1.17443 0.81399 0.75625 0.39069 0.82710 0.91712 0.82312 0.03708 -0.23319 0.02116 1.17459 0.81365 0.73754 0.86443 0.85504 0.82554 0.82309 0.24877 0.03854 0.27969 1.17455 0.81369 0.78853 0.33982 0.87385 0.88289 0.73458 0.09599 0.03052 0.15478 1.17439 0.81397 0.75616 0.56289 0.89166 0.94100 0.77453 0.08606 0.17140 0.19645 1.17439 0.81397 0.75674 0.56215 0.88314 0.95223 0.77106 0.08996 0.15589 0.19525 1.17440 0.81403 0.75373 0.55385 0.84479 0.93202 0.83251 0.13058 0.19043 0.15832 1.17439 0.81402 0.75282 0.56318 0.85665 0.92174 0.83474 0.16240 0.13223 0.16248 1.17443 0.81411 0.75802 0.53944 0.89332 0.93248 0.77291 0.06795 0.09587 0.17652 1.17443 0.81411 0.75835 0.54014 0.91283 0.90660 0.77829 0.16759 -0.03920 0.20887 1.17442 0.81415 0.75596 0.52053 0.85065 0.92227 0.83030 0.16562 0.04411 0.15320 1.17442 0.81413 0.75528 0.52566 0.84085 0.93438 0.82770 0.09028 0.13322 0.13787 1.17442 0.81417 0.75540 0.53640 0.85300 0.90933 0.83925 0.17578 -0.01468 0.19605 0.50936 0.24030 0.50599 0.22925 0.50969 0.20097 0.50907 0.20012 0.51560 0.24835 0.51260 0.21638 0.51436 0.24181 0.51427 0.24128 0.51597 0.25709 0.51604 0.25779 0.51588 0.25525</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">Br O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">0.072841 -0.192027 -0.167143 0.554625 -0.748275 0.291207 0.254026 -0.126238 0.472252 -0.660870 0.110796 -0.368502 -0.354771 -0.384670 -0.374644 -0.225042 -0.222014 -0.231205 -0.233791 -0.239112 0.250340 0.264758 0.289338 0.290811 0.236049 0.271019 0.243824 0.244446 0.226937 0.226170 0.228866</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.50255732e-01 9.26508916e-01 2.41593571e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.3986 2.3550 0.6141</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8070</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.5285 -127.5241 -124.6104</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.6828 -0.1650 5.8864</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.6925 -8.3031 -5.3894 12.6828 -0.1650 5.8864</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">92.9702 129.4100 14.4469 -13.6007 58.1989 61.5267 1.0689 23.6784 8.3015 -1.0985</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5338.0788 -2358.7703 -660.7778 88.7188 -32.4868 71.4576 -16.1435 -4.8067 -60.9499 -1258.6189 -1026.0464 -524.4469 22.5387 -25.4113 -39.1383</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">-817.1783765</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.199E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.236E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.1800329,-6.1731302,-4.0069027,9.4293741,-0.1226835,4.3763731</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H11Br1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5502557 0.9265089 0.2415936</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-0.5744265"
                        y3="-3.32561102"
                        z3="-0.53140512">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000002555 0.000002447 -0.000001304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000005845 -0.000004885 0.000004252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000005347 -0.000000076 -0.000000489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000001423 0.000006391 -0.000006834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000006629 0.000003723 0.000008199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000002487 -0.000002601 0.000002846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000002263 -0.000003066 0.000001337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000003430 0.000005853 -0.000001184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001218 0.000001823 -0.000006420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000010195 -0.000009402 -0.000005188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000006128 -0.000002324 0.000006796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000682 -0.000004066 0.000003150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003231 -0.000007930 0.000003411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000002135 0.000003947 -0.000003083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001931 0.000003528 -0.000002816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000003807 -0.000005411 0.000005616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001101 -0.000004434 0.000005166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001863 0.000003536 -0.000004588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000129 0.000003998 -0.000000920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000828 0.000005964 -0.000004271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000041 0.000002197 -0.000003651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001491 0.000001928 -0.000001402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000004144 -0.000002678 0.000003814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002684 -0.000005643 0.000003606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002610 0.000004045 -0.000004860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000004256 0.000002350 -0.000001800</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002806 -0.000005664 0.000006231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000387 -0.000007730 0.000005819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000003469 0.000005019 -0.000005114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002358 0.000004225 -0.000002048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001599 0.000004937 -0.000004269</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.1216546"
                        y3="1.88308215"
                        z3="-1.4164473"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.20377554"
                        y3="-2.77513356"
                        z3="0.59118776"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.20877677"
                        y3="-0.45612376"
                        z3="-0.9506412"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.60080608"
                        y3="-0.3453961"
                        z3="-1.55081609"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.942394"
                        y3="0.80502587"
                        z3="-0.26470699"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.48261058"
                        y3="-0.40294996"
                        z3="0.25189744"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.5954392"
                        y3="0.81992738"
                        z3="-0.90289486"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.65179509"
                        y3="0.06066598"
                        z3="-0.50395083"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.35647315"
                        y3="-1.61224971"
                        z3="-0.46048462"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.71997144"
                        y3="-1.68730483"
                        z3="0.16117281"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.68745282"
                        y3="2.00550217"
                        z3="-0.17456459"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.76383902"
                        y3="-0.4041058"
                        z3="0.85315206"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.4973208"
                        y3="-0.91343326"
                        z3="0.08634256"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.8001899"
                        y3="1.41940345"
                        z3="-0.12165112"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.96226901"
                        y3="2.001364"
                        z3="0.42873788"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.50086373"
                        y3="0.79543248"
                        z3="0.94301101"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.46745665"
                        y3="-0.5388966"
                        z3="1.04381501"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.77056312"
                        y3="1.79359195"
                        z3="0.83431297"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.6058174"
                        y3="0.8157634"
                        z3="1.42334222"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.88155083"
                        y3="-1.30937868"
                        z3="-2.00607409"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.56308022"
                        y3="0.42460761"
                        z3="-2.34096595"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.24980459"
                        y3="2.92208726"
                        z3="-0.58200807"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.15795983"
                        y3="-1.34936818"
                        z3="1.23882579"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.39897024"
                        y3="-1.96489825"
                        z3="-0.20604778"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.15593451"
                        y3="2.17726947"
                        z3="-0.58092192"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.53691546"
                        y3="2.93069684"
                        z3="0.49950981"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.49118532"
                        y3="0.79419837"
                        z3="1.41018684"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.11542133"
                        y3="-1.30271559"
                        z3="1.48843651"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.87726351"
                        y3="2.84731463"
                        z3="1.11595352"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.35813735"
                        y3="1.1064333"
                        z3="2.16519533"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">316.08469999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H11BrO2/c18-15-14(10-11-6-2-1-3-7-11)16(19)12-8-4-5-9-13(12)17(15)20/h1-9H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,16,17,14,15,12,13,5,9,6,7,4,10,8,11,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:31BrO1O1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s6;s2s4s6;s5;s1s4;s3s7s10;s6;s7;s9;s9;s12;s13s16;s14;s15;s18s19;s5;s5;s12;s13;s14;s15;s16;s17;s18;s19;s20;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000184344</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H11BrO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-0.57443"
                        y3="-3.32561"
                        z3="-0.53141"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.12166"
                        y3="1.88308"
                        z3="-1.41645"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.20378"
                        y3="-2.77513"
                        z3="0.59119"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.20878"
                        y3="-0.45612"
                        z3="-0.95064"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.60081"
                        y3="-0.3454"
                        z3="-1.55082"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.94239"
                        y3="0.80503"
                        z3="-0.26471"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.48261"
                        y3="-0.40295"
                        z3="0.2519"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.59544"
                        y3="0.81993"
                        z3="-0.9029"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.6518"
                        y3="0.06067"
                        z3="-0.50395"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.35647"
                        y3="-1.61225"
                        z3="-0.46049"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.71997"
                        y3="-1.68731"
                        z3="0.16117"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.68745"
                        y3="2.0055"
                        z3="-0.17457"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.76384"
                        y3="-0.40411"
                        z3="0.85315"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.49732"
                        y3="-0.91343"
                        z3="0.08634"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.80019"
                        y3="1.4194"
                        z3="-0.12165"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.96227"
                        y3="2.00136"
                        z3="0.42874"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.50086"
                        y3="0.79543"
                        z3="0.94301"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.46746"
                        y3="-0.5389"
                        z3="1.04381"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.77056"
                        y3="1.79359"
                        z3="0.83431"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.60582"
                        y3="0.81576"
                        z3="1.42334"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.88155"
                        y3="-1.30938"
                        z3="-2.00607"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.56308"
                        y3="0.42461"
                        z3="-2.34097"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.24981"
                        y3="2.92209"
                        z3="-0.58201"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.15796"
                        y3="-1.34937"
                        z3="1.23883"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.39897"
                        y3="-1.9649"
                        z3="-0.20605"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.15593"
                        y3="2.17727"
                        z3="-0.58092"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.53692"
                        y3="2.9307"
                        z3="0.49951"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.49118"
                        y3="0.7942"
                        z3="1.41019"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.11542"
                        y3="-1.30272"
                        z3="1.48844"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.87726"
                        y3="2.84732"
                        z3="1.11595"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.35814"
                        y3="1.10643"
                        z3="2.1652"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
               </bondArray>
               <formula concise="C 17 H 11 Br 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">316.08469999999977</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/C17H11BrO2/c18-15-14(10-11-6-2-1-3-7-11)16(19)12-8-4-5-9-13(12)17(15)20/h1-9H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,16,17,14,15,12,13,5,9,6,7,4,10,8,11,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:31BrO1O1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s6;s2s4s6;s5;s1s4;s3s7s10;s6;s7;s9;s9;s12;s13s16;s14;s15;s18s19;s5;s5;s12;s13;s14;s15;s16;s17;s18;s19;s20;/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-30323.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=000184344-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000184344</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000110 0.000040 0.044928 0.016967</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">-3.817671e-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">1348.9452712752</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">223</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">519</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">223</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-0.574426"
                                 y3="-3.325611"
                                 z3="-0.531405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.121655"
                                 y3="1.883082"
                                 z3="-1.416447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.203776"
                                 y3="-2.775134"
                                 z3="0.591188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.208777"
                                 y3="-0.456124"
                                 z3="-0.950641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.600806"
                                 y3="-0.345396"
                                 z3="-1.550816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.942394"
                                 y3="0.805026"
                                 z3="-0.264707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.482611"
                                 y3="-0.40295"
                                 z3="0.251897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.595439"
                                 y3="0.819927"
                                 z3="-0.902895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.651795"
                                 y3="0.060666"
                                 z3="-0.503951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.356473"
                                 y3="-1.61225"
                                 z3="-0.460485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.719971"
                                 y3="-1.687305"
                                 z3="0.161173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.687453"
                                 y3="2.005502"
                                 z3="-0.174565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.763839"
                                 y3="-0.404106"
                                 z3="0.853152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.497321"
                                 y3="-0.913433"
                                 z3="0.086343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.80019"
                                 y3="1.419403"
                                 z3="-0.121651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.962269"
                                 y3="2.001364"
                                 z3="0.428738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.500864"
                                 y3="0.795432"
                                 z3="0.943011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.467457"
                                 y3="-0.538897"
                                 z3="1.043815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.770563"
                                 y3="1.793592"
                                 z3="0.834313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.605817"
                                 y3="0.815763"
                                 z3="1.423342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.881551"
                                 y3="-1.309379"
                                 z3="-2.006074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.56308"
                                 y3="0.424608"
                                 z3="-2.340966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.249805"
                                 y3="2.922087"
                                 z3="-0.582008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.15796"
                                 y3="-1.349368"
                                 z3="1.238826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.39897"
                                 y3="-1.964898"
                                 z3="-0.206048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.155935"
                                 y3="2.177269"
                                 z3="-0.580922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.536915"
                                 y3="2.930697"
                                 z3="0.49951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.491185"
                                 y3="0.794198"
                                 z3="1.410187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.115421"
                                 y3="-1.302716"
                                 z3="1.488437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.877264"
                                 y3="2.847315"
                                 z3="1.115954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.358137"
                                 y3="1.106433"
                                 z3="2.165195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 11 Br 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.08469999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H11BrO2/c18-15-14(10-11-6-2-1-3-7-11)16(19)12-8-4-5-9-13(12)17(15)20/h1-9H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,16,17,14,15,12,13,5,9,6,7,4,10,8,11,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:31BrO1O1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s6;s2s4s6;s5;s1s4;s3s7s10;s6;s7;s9;s9;s12;s13s16;s14;s15;s18s19;s5;s5;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 5.329007 0.000000 3.046579 5.483138 0.000000 2.922912 2.407913 3.684489 0.000000 3.312754 2.819759 4.996664 1.519939 0.000000 4.844344 2.409108 3.690315 2.586221 3.941042 0.000000 4.301277 3.685570 2.412493 2.948304 4.464010 1.420535 0.000000 4.323433 1.272205 4.212303 1.509089 2.569294 1.490568 2.527922 0.000000 3.972793 3.441784 5.728670 2.536719 1.537983 4.660245 5.210410 3.358595 0.000000 1.951207 3.631301 2.422982 1.377094 2.573846 2.897706 2.547618 2.483610 3.442414 0.000000 2.903096 4.217957 1.265840 2.544014 3.969784 2.538220 1.496469 2.946697 4.755011 1.500406 0.000000 6.260028 2.853170 4.865676 3.879439 5.080350 1.415762 2.454480 2.512484 5.691964 4.313160 3.832175 0.000000 5.410428 4.862902 2.850297 4.363262 5.878939 2.455457 1.415293 3.823705 6.574048 3.846479 2.510544 2.832140 0.000000 3.839731 4.814131 6.018580 3.478360 2.568993 5.715491 6.003964 4.553440 1.418531 3.954629 5.274904 6.843952 7.319280 0.000000 5.257098 3.229346 6.568254 3.304580 2.568180 4.784352 5.600758 3.535535 1.419275 4.389789 5.492129 5.519107 6.881998 2.443640 0.000000 7.062587 4.262513 5.092506 5.033841 6.354032 2.447853 2.828672 3.808488 6.955721 5.181765 4.325017 1.410371 2.450671 8.016156 6.809733 0.000000 6.701900 5.091905 4.260204 5.228100 6.689622 2.829213 2.446856 4.319758 7.334447 4.994268 3.809018 2.449838 1.410735 8.223446 7.404609 1.417333 0.000000 5.040117 5.742719 7.050601 4.703303 3.871336 6.678664 6.996361 5.591869 2.460017 5.165782 6.354696 7.690979 8.234607 1.413575 2.823655 8.825618 9.067600 0.000000 6.187626 4.497031 7.524965 4.575325 3.869361 5.901100 6.653284 4.798738 2.458785 5.505333 6.535727 6.539779 7.848404 2.821720 1.412625 7.746248 8.332145 2.443370 0.000000 6.101158 5.617167 7.743228 5.156302 4.384518 6.762299 7.287205 5.697759 2.846547 5.836812 6.919105 7.560461 8.477284 2.450806 2.451871 8.706721 9.119362 1.413608 1.414480 0.000000 2.819294 3.814748 5.058073 2.154102 1.102425 4.703788 4.996594 3.447670 2.174091 2.736664 4.220278 5.934531 6.392583 2.673143 3.441104 7.144198 7.339111 4.072146 4.611355 4.868136 0.000000 4.279730 2.412512 5.746745 2.131391 1.103932 4.091933 4.876003 2.623648 2.166190 3.371896 4.636734 5.025888 6.266197 3.379863 2.728629 6.378628 6.906043 4.562948 4.102377 4.856055 1.794516 0.000000 6.856571 2.510944 5.816944 4.194380 5.142202 2.162667 3.435909 2.694248 5.676223 4.915250 4.698887 1.094383 3.926263 6.941712 5.288898 2.191317 3.451900 7.729380 6.286835 7.446985 6.082875 4.885635 0.000000 5.425378 5.813000 2.504212 4.965888 6.477148 3.436678 2.162529 4.688749 7.169256 4.172298 2.686881 3.926222 1.094347 7.753811 7.611363 3.452817 2.192090 8.665605 8.538343 9.029154 6.856141 6.977980 5.020141 0.000000 3.152054 5.354140 5.716890 3.606681 2.768498 6.017150 6.102654 4.918958 2.179433 3.780536 5.139598 7.267022 7.407011 1.095785 3.437900 8.385823 8.446723 2.176534 3.917484 3.441434 2.443841 3.692981 7.478812 7.718402 0.000000 5.725846 2.443781 6.701285 3.295888 2.759112 4.333514 5.372823 3.084818 2.175272 4.548313 5.523431 4.863439 6.615421 3.434676 1.095607 6.203449 6.967411 3.919243 2.181083 3.445678 3.776647 2.553635 4.468255 7.457474 4.340877 0.000000 8.144322 4.925739 6.165099 6.007919 7.253154 3.440065 3.923605 4.685864 7.805227 6.247884 5.419925 2.175057 3.441456 8.916108 7.516845 1.094937 2.181135 9.665043 8.391620 9.429526 8.090297 7.180440 2.529946 4.359949 9.351093 6.821234 0.000000 7.585133 6.165013 4.921173 6.294949 7.769334 3.924195 3.438941 5.414734 8.397030 5.971237 4.684010 3.440873 2.174844 9.244556 8.454839 2.181301 1.094984 10.054149 9.333295 10.097034 8.393635 7.998150 4.359277 2.530164 9.447734 8.022209 2.510895 0.000000 5.365864 6.783408 7.519556 5.544454 4.744053 7.571581 7.750400 6.545075 3.449329 5.816849 6.973674 8.636824 8.947198 2.176156 3.919517 9.718249 9.857619 1.095886 3.438553 2.179882 4.761257 5.501555 8.739694 9.276857 2.501193 5.015087 10.586187 10.812181 0.000000 7.192186 4.830544 8.298576 5.351759 4.742080 6.320252 7.194361 5.309532 3.448373 6.348024 7.266597 6.743115 8.308264 3.917612 2.175014 7.914934 8.627466 3.438017 1.095919 2.180018 5.568486 4.814068 6.358431 9.065984 5.013367 2.508251 8.437142 9.595296 4.346784 0.000000 7.056809 6.592379 8.644454 6.218193 5.480336 7.700196 8.210741 6.703755 3.942367 6.851438 7.868970 8.426999 9.338824 3.444433 3.445389 9.522928 9.939334 2.181264 2.182619 1.095819 5.943255 5.930669 8.290024 9.871435 4.346746 4.352235 10.198750 10.880042 2.514142 2.514868 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H11BrO2</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="-0.716547"
                                 y3="2.740977"
                                 z3="0.204673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.438006"
                                 y3="-2.29502"
                                 z3="1.510065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.110229"
                                 y3="2.355884"
                                 z3="-0.86429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.097619"
                                 y3="-0.040487"
                                 z3="0.855672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.479491"
                                 y3="-0.228197"
                                 z3="1.460163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.164729"
                                 y3="-1.152671"
                                 z3="0.278291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.598613"
                                 y3="0.053757"
                                 z3="-0.333424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.818756"
                                 y3="-1.238118"
                                 z3="0.912995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.47987"
                                 y3="-0.810749"
                                 z3="0.44761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.365624"
                                 y3="1.118871"
                                 z3="0.274566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.722497"
                                 y3="1.266857"
                                 z3="-0.348503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.01577"
                                 y3="-2.284057"
                                 z3="0.287122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.880027"
                                 y3="0.122579"
                                 z3="-0.93033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.404265"
                                 y3="0.032053"
                                 z3="-0.221276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.501639"
                                 y3="-2.203689"
                                 z3="0.176343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.290549"
                                 y3="-2.213021"
                                 z3="-0.312079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.722979"
                                 y3="-1.008581"
                                 z3="-0.921308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.327793"
                                 y3="-0.504685"
                                 z3="-1.147129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.425448"
                                 y3="-2.739982"
                                 z3="-0.748035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.339961"
                                 y3="-1.892445"
                                 z3="-1.415942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.850187"
                                 y3="0.739893"
                                 z3="1.835299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.379818"
                                 y3="-0.925504"
                                 z3="2.310161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.658777"
                                 y3="-3.200737"
                                 z3="0.766629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.190885"
                                 y3="1.065533"
                                 z3="-1.390546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.403804"
                                 y3="1.108215"
                                 z3="-0.014829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.795967"
                                 y3="-2.860633"
                                 z3="0.696734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.947257"
                                 y3="-3.089141"
                                 z3="-0.306233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.713436"
                                 y3="-0.955244"
                                 z3="-1.385142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.037831"
                                 y3="0.159012"
                                 z3="-1.653408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.43412"
                                 y3="-3.818276"
                                 z3="-0.943601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.056123"
                                 y3="-2.308845"
                                 z3="-2.133259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 11 Br 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.08469999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H11BrO2/c18-15-14(10-11-6-2-1-3-7-11)16(19)12-8-4-5-9-13(12)17(15)20/h1-9H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,16,17,14,15,12,13,5,9,6,7,4,10,8,11,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:31BrO1O1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s6;s2s4s6;s5;s1s4;s3s7s10;s6;s7;s9;s9;s12;s13s16;s14;s15;s18s19;s5;s5;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3572033 0.2156706 0.1500840</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= 10011 NPrTT= 51478 LenC2= 8952 LenP2D= 29420.</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= 223 RedAO= T EigKep= 1.95D-04 NBF= 223</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223</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= 215 215 215 215 215 MxSgAt= 31 MxSgA2= 31.</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">-816.875096754887</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.440660167321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.434436587567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.876841212353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.436181045033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.058023229268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.181182016914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.124089865811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066066636543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.175629831477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051539965666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.177580384691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001950553214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.178282533541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000702148850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.178382645050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000100111509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.178388967599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006322548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.178389641920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000674321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.178389740096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.178389751291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.178389752297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.178389752513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.178389752518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-817.178389753</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">8.042340988215e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.594841916506e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.624484156657e+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=317703215.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      170839 IEndB=      170839 NGot=   939524096 MDV=   627440482</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   627440482 LenY=   627390312</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=  24976 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 939523559 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=317541847.</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= 24976 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 1.10D-14 1.04D-09 XBig12= 1.03D+03 1.35D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 1.10D-14 1.04D-09 XBig12= 3.45D+02 2.62D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 1.10D-14 1.04D-09 XBig12= 1.94D+00 2.47D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 1.10D-14 1.04D-09 XBig12= 1.44D-03 3.08D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">82 vectors produced by pass 4 Test12= 1.10D-14 1.04D-09 XBig12= 3.28D-07 4.98D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 1.10D-14 1.04D-09 XBig12= 3.11D-11 3.45D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.10D-14 1.04D-09 XBig12= 5.42D-15 7.11D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 477 with 96 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 209.82 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">261.190 -15.166 245.452 -6.095 -16.495 122.806</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">443.856 -3.974 657.988 -37.032 -121.294 262.758</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">PT2582.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-14T03:46:31.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-18.78390 -18.78200 -10.02011 -10.01841 -9.99125 -9.96495 -9.95173 -9.95047 -9.94142 -9.94110 -9.93863 -9.93839 -9.92309 -9.92019 -9.90762 -9.90718 -9.90684 -9.90641 -9.90284 -0.97775 -0.97586 -0.82210 -0.80244 -0.77850 -0.74929 -0.72653 -0.71580 -0.69159 -0.67436 -0.65048 -0.62577 -0.58949 -0.57404 -0.54746 -0.54059 -0.52667 -0.50221 -0.47846 -0.46213 -0.44899 -0.43549 -0.41959 -0.41302 -0.40983 -0.40649 -0.40430 -0.39529 -0.38301 -0.37978 -0.37691 -0.37221 -0.36730 -0.35062 -0.34391 -0.33925 -0.33141 -0.31953 -0.31181 -0.30006 -0.29660 -0.26521 -0.26412 -0.25870 -0.24469 -0.23803 -0.23161 -0.22644 -0.22048</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="155">-0.16175 -0.09318 -0.07161 -0.06001 -0.03911 -0.03719 -0.02316 0.01340 0.04022 0.04556 0.05542 0.08559 0.09306 0.10239 0.10746 0.11175 0.11325 0.12225 0.13091 0.13207 0.13947 0.14622 0.14962 0.15516 0.15702 0.17462 0.18174 0.18483 0.19359 0.19968 0.20780 0.21732 0.22629 0.22742 0.24361 0.24728 0.25356 0.26326 0.26932 0.27455 0.27607 0.28478 0.29066 0.29415 0.30371 0.31031 0.32131 0.32302 0.32878 0.33296 0.33904 0.34289 0.34601 0.34902 0.35351 0.36052 0.36582 0.36953 0.37195 0.38104 0.38458 0.39135 0.39590 0.39820 0.40337 0.40866 0.41471 0.41883 0.42757 0.43404 0.44616 0.45552 0.46088 0.46461 0.47991 0.48255 0.49613 0.50395 0.51365 0.52476 0.53483 0.54172 0.54583 0.55338 0.57132 0.58118 0.59154 0.60408 0.61862 0.63650 0.64155 0.66005 0.66305 0.66816 0.69741 0.72392 0.72492 0.75184 0.75754 0.78139 0.80766 0.82965 0.84020 0.85533 0.87971 0.89166 0.91355 0.92954 0.93792 0.95233 0.95919 0.96478 0.98643 0.99932 1.01225 1.03292 1.04747 1.06616 1.09254 1.11254 1.12272 1.14363 1.14763 1.17465 1.18273 1.19338 1.22352 1.26673 1.28642 1.34285 1.36050 1.45391 1.49445 1.67305 1.73666 8.20717 22.22482 22.34799 22.43996 22.52523 22.54926 22.54980 22.55466 22.57173 22.60567 22.63903 22.65648 22.66551 22.67487 22.69410 22.73036 22.76167 22.78575 41.52615 41.55285</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">Br O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">0.072842 -0.192005 -0.167126 0.554905 -0.748236 0.291319 0.254133 -0.126341 0.472132 -0.661116 0.110799 -0.368729 -0.354830 -0.384636 -0.374615 -0.225051 -0.222021 -0.231222 -0.233747 -0.239113 0.250355 0.264734 0.289410 0.290820 0.236041 0.271073 0.243822 0.244452 0.226927 0.226159 0.228865</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Br O O C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.072842 -0.192005 -0.167126 0.554905 -0.233148 0.291319 0.254133 -0.126341 0.472132 -0.661116 0.110799 -0.079319 -0.064010 -0.148595 -0.103542 0.018771 0.022431 -0.004295 -0.007588 -0.010248</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">6.33699835e-01 -8.89220329e-01 -1.64618812e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.61189829e+02 -1.51664536e+01 2.45451571e+02 -6.09453144e+00 -1.64949592e+01 1.22806370e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-1.5761 -0.0004 0.0003 0.0005 3.8885 8.4773 15.7973 33.5502 46.7822</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="87">15.1402 33.5340 46.7756 61.6527 91.5857 126.0446 157.7565 165.5846 191.0919 209.3688 245.0260 282.2190 293.4351 372.7658 389.1345 402.5443 405.5168 419.9519 430.2731 466.6509 492.1667 503.1537 556.8019 602.9481 616.9379 648.0115 665.9287 696.5835 704.5441 721.2498 748.9519 764.5596 793.5651 811.9033 816.2620 849.0044 857.2590 926.5641 929.1406 943.5783 956.0396 982.9502 989.8678 996.8285 998.0448 1014.8155 1026.7257 1028.8236 1068.4473 1086.3849 1094.6622 1141.1890 1172.5553 1173.7369 1189.7582 1192.7375 1207.3727 1248.6510 1272.5318 1294.7330 1300.1482 1332.6279 1381.9990 1403.1031 1439.3798 1440.4483 1457.1252 1472.6159 1481.4582 1535.5817 1552.7088 1565.8616 1591.6420 1599.4035 1606.1747 1608.6644 3023.2907 3088.4359 3123.5090 3131.0783 3140.8824 3143.3327 3151.2254 3154.9818 3164.9045 3165.5566 3175.1027</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">4.9790 6.2293 8.5557 6.1959 6.2898 5.5319 8.4121 7.4740 5.8341 5.3910 9.4743 7.0004 7.5422 6.2099 3.6198 3.2313 2.9830 3.9361 4.5559 8.2047 5.0293 4.8729 6.4651 5.1310 6.2881 5.7374 5.8936 4.3758 2.0865 2.6393 3.1875 3.0429 1.9718 3.9907 3.1311 3.3649 1.2752 1.5156 1.7219 2.7631 3.1793 1.3763 6.2614 1.3931 1.3175 1.3662 2.4913 2.3604 2.6404 1.8839 2.4355 1.9452 1.0554 1.0752 1.5414 1.7490 1.6059 1.9949 2.8455 2.8016 1.3656 1.2629 7.7755 10.2357 2.3944 2.1722 1.1638 2.6422 2.0918 9.3531 10.5008 9.4773 6.0300 8.0373 6.7452 6.1205 1.0589 1.1025 1.0845 1.0878 1.0865 1.0924 1.0964 1.0903 1.1016 1.0948 1.1005</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0007 0.0041 0.0110 0.0139 0.0311 0.0518 0.1233 0.1207 0.1255 0.1392 0.3351 0.3285 0.3826 0.5084 0.3230 0.3085 0.2890 0.4090 0.4970 1.0527 0.7178 0.7268 1.1809 1.0990 1.4101 1.4195 1.5399 1.2510 0.6102 0.8089 1.0534 1.0480 0.7316 1.5499 1.2291 1.4290 0.5521 0.7666 0.8759 1.4494 1.7121 0.7835 3.6147 0.8156 0.7732 0.8289 1.5473 1.4720 1.7759 1.3100 1.7195 1.4926 0.8549 0.8728 1.2856 1.4660 1.3793 1.8326 2.7149 2.7671 1.3601 1.3214 8.7497 11.8727 2.9228 2.6555 1.4559 3.3759 2.7049 12.9942 14.9159 13.6912 9.0004 12.1137 10.2525 9.3319 5.7023 6.1959 6.2341 6.2833 6.3150 6.3595 6.4148 6.3944 6.5014 6.4639 6.5367</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">0.4208 0.7789 2.4897 0.1956 2.5838 0.2752 0.7280 1.3397 1.2975 1.3216 0.8615 0.2151 0.2630 10.5442 0.3346 5.2601 1.5115 0.9429 2.8769 13.2731 4.1210 5.4293 15.7837 23.6120 0.4458 11.2963 0.0876 6.3816 36.5386 85.6858 40.2824 49.0904 20.4202 23.6160 11.6515 1.8945 0.6759 1.7428 0.4983 26.5474 5.7549 0.7881 0.1873 2.8156 0.8057 0.0157 16.5993 2.1648 43.3813 9.4330 25.0068 39.9240 0.2589 7.6650 10.3782 0.8082 6.1084 74.3409 215.4136 153.2721 16.5301 1.4804 1.1273 0.0171 4.4463 7.9065 26.6887 3.5082 38.3410 44.7114 222.5801 136.8068 3.3747 15.3360 3.1949 4.3007 11.3402 1.2675 0.9799 4.4986 3.4900 17.8024 22.7259 4.3127 25.3772 1.0509 25.0862</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="8091">0.03 0.07 0.05 -0.05 0.03 0.00 0.03 0.03 0.06 -0.02 0.04 0.00 -0.03 0.04 -0.02 -0.05 0.00 -0.03 -0.03 0.00 -0.01 -0.04 0.02 -0.01 0.00 -0.03 -0.02 0.00 0.04 0.02 0.00 0.03 0.03 -0.08 -0.02 -0.07 -0.03 -0.02 -0.03 0.11 -0.05 -0.20 -0.07 -0.06 0.17 -0.08 -0.04 -0.09 -0.06 -0.04 -0.07 0.15 -0.12 -0.20 -0.03 -0.12 0.17 0.08 -0.15 -0.02 -0.06 0.05 -0.07 -0.04 0.08 0.01 -0.09 -0.02 -0.08 -0.01 -0.01 -0.01 0.16 -0.03 -0.34 -0.14 -0.04 0.30 -0.11 -0.06 -0.12 -0.07 -0.05 -0.08 0.23 -0.14 -0.34 -0.08 -0.15 0.31 0.10 -0.20 -0.02 -0.03 0.00 0.03 0.04 0.08 0.24 -0.07 -0.05 -0.09 -0.01 0.02 0.09 -0.01 0.02 0.08 -0.03 0.00 0.06 -0.07 -0.04 -0.04 0.00 0.04 0.14 0.04 0.02 0.02 -0.02 0.00 0.04 -0.05 -0.03 -0.03 -0.04 -0.01 0.05 -0.11 -0.08 -0.14 0.02 0.01 0.04 0.14 0.04 -0.07 -0.09 -0.06 -0.05 -0.13 -0.09 -0.15 0.10 0.02 -0.05 0.23 0.05 -0.16 0.21 0.04 -0.15 -0.03 0.02 0.07 -0.03 0.02 0.08 -0.02 0.02 0.13 -0.14 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