<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000247774</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="2.84693"
                        y3="2.79636"
                        z3="-0.00036"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.10265"
                        y3="0.50971"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.32551"
                        y3="0.64323"
                        z3="-0.00005"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.15079"
                        y3="-0.12023"
                        z3="-0.00001"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.33632"
                        y3="-0.31036"
                        z3="-0.00005"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.64566"
                        y3="-0.03011"
                        z3="0.00005"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.15468"
                        y3="1.91075"
                        z3="-0.00023"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.25343"
                        y3="2.04487"
                        z3="-0.00018"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.01031"
                        y3="2.68142"
                        z3="-0.00027"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.91633"
                        y3="-0.7013"
                        z3="-1.21581"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.91669"
                        y3="-0.70061"
                        z3="1.21576"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.26988"
                        y3="-0.34795"
                        z3="1.21526"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.26983"
                        y3="-0.34844"
                        z3="-1.21505"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.07442"
                        y3="-1.48336"
                        z3="-1.21131"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.07477"
                        y3="-1.48268"
                        z3="1.21136"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.51513"
                        y3="-0.98229"
                        z3="1.21139"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.51509"
                        y3="-0.98278"
                        z3="-1.21097"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.65356"
                        y3="-1.87538"
                        z3="0.00005"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.13859"
                        y3="-1.30005"
                        z3="0.00026"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.20705"
                        y3="-1.20977"
                        z3="0.00009"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.16909"
                        y3="2.63595"
                        z3="-0.00021"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.04416"
                        y3="3.77143"
                        z3="-0.00037"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.46826"
                        y3="-0.38871"
                        z3="-2.15756"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.4689"
                        y3="-0.38749"
                        z3="2.15747"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.78322"
                        y3="-0.10047"
                        z3="2.15738"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.78315"
                        y3="-0.10133"
                        z3="-2.15725"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.52737"
                        y3="-1.78563"
                        z3="-2.15406"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.52801"
                        y3="-1.78442"
                        z3="2.15414"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.0002"
                        y3="-1.22955"
                        z3="2.15445"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.00012"
                        y3="-1.23041"
                        z3="-2.15396"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.55603"
                        y3="-2.48356"
                        z3="0.00009"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.10835"
                        y3="-1.79424"
                        z3="0.00035"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
               </bondArray>
               <formula concise="C18H13Br"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.0965999999998</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/C18H13Br/c19-18-12-11-16(14-7-3-1-4-8-14)13-17(18)15-9-5-2-6-10-15/h1-13H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,17,14,15,12,13,10,11,8,9,4,6,5,3,2,7,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s1s2;s3;s7s8;s5;s5;s6;s6;s10;s11;s12;s13;s14s15;s16s17;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/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-11548.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=000247774.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">000247774</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">79 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 2 2 3 3 3 4 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">7 4 5 7 4 6 8 20 10 11 12 13 9 9 21 22 14 23 15 24 16 25 17 26 18 27 18 28 19 29 19 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.91 1.4028 1.4814 1.402 1.401 1.482 1.4035 1.091 1.4026 1.4026 1.4026 1.4026 1.3968 1.3966 1.0899 1.0914 1.3974 1.0888 1.3974 1.0888 1.3975 1.0889 1.3975 1.0889 1.3987 1.0887 1.3987 1.0887 1.3988 1.0889 1.3987 1.0889 1.0883 1.0884</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">4 4 5 4 4 6 2 2 3 2 2 10 3 3 12 1 1 2 3 3 9 7 7 8 5 5 14 5 5 15 6 6 16 6 6 17 10 10 18 11 11 18 12 12 19 13 13 19 14 14 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">5 7 7 6 8 8 3 20 20 10 11 11 12 13 13 2 9 9 9 21 21 8 22 22 14 23 23 15 24 24 16 25 25 17 26 26 18 27 27 18 28 28 19 29 29 19 30 30 15 31 31 17 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">119.7033 118.8098 121.4869 119.956 120.0761 119.9678 120.2969 119.6393 120.0638 119.9107 119.9106 120.1775 119.9638 119.9651 120.0711 119.7512 118.89 121.3588 120.0594 119.8992 120.0414 119.399 120.6248 119.9762 119.7289 119.9698 120.2996 119.7289 119.9697 120.2997 119.8015 119.9467 120.2518 119.8016 119.9475 120.2509 120.1832 119.8266 119.99 120.1833 119.8268 119.9898 120.177 119.8404 119.9825 120.177 119.8396 119.9834 119.9981 120.0009 120.0008 119.9718 120.0137 120.0145</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">5 5 7 7 4 4 7 7 4 4 5 5 6 6 8 8 4 4 8 8 4 4 6 6 2 2 11 11 2 2 10 10 3 3 13 13 3 3 12 12 1 1 2 2 3 3 21 21 5 5 23 23 5 5 24 24 6 6 25 25 6 6 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">4 4 4 4 5 5 5 5 7 7 7 7 4 4 4 4 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">3 20 3 20 10 11 10 11 1 9 1 9 2 20 2 20 12 13 12 13 9 21 9 21 14 23 14 23 15 24 15 24 16 25 16 25 17 26 17 26 8 22 8 22 7 22 7 22 18 27 18 27 18 28 18 28 19 29 19 29 19 30 19 30 15 31 15 31 14 31 14 31 17 32 17 32 16 32 16 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">179.9999 -0.0001 -0.0001 180.0 89.7941 -89.8199 -90.206 90.18 -179.9998 0.0001 0.0002 -179.9999 -179.9999 0.0 0.0 179.9999 90.0187 -90.0056 -89.9813 89.9945 0.0001 179.9997 -180.0 -0.0003 -179.5182 0.9564 0.0947 -179.4306 179.518 -0.9564 -0.0949 179.4307 179.9662 -0.0625 -0.0096 179.9617 -179.9661 0.0626 0.0096 -179.9617 179.9999 0.0001 0.0 -179.9998 -0.0001 179.9998 -179.9997 0.0001 0.0072 -179.8475 179.5309 -0.3237 -0.0068 179.8476 -179.5308 0.3236 0.0008 179.9852 -179.9704 0.014 -0.0009 -179.9853 179.9703 -0.0141 -0.1086 -179.9363 179.7458 -0.0819 0.1084 179.9361 -179.7457 0.082 0.0078 179.9896 -179.9765 0.0053 -0.0078 -179.9896 179.9766 -0.0052</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">178</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 9730 NPrTT= 49564 LenC2= 8641 LenP2D= 28393.</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= 217 RedAO= T EigKep= 6.82D-04 NBF= 217</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 4 out of a maximum of 178</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="90">0.01004 0.01012 0.01709 0.01728 0.01742 0.01742 0.02043 0.02059 0.02061 0.02062 0.02068 0.02084 0.02085 0.02087 0.02090 0.02097 0.02100 0.02104 0.02105 0.02105 0.02108 0.02110 0.02112 0.02114 0.02114 0.02115 0.02116 0.02116 0.02132 0.13629 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16019 0.16063 0.16628 0.20766 0.22000 0.22000 0.22000 0.22067 0.22494 0.23480 0.23532 0.24011 0.24988 0.24990 0.25000 0.25010 0.25533 0.34061 0.34473 0.34657 0.34735 0.34835 0.34935 0.34942 0.34943 0.34949 0.34956 0.34961 0.34980 0.34994 0.35011 0.35295 0.41235 0.41637 0.41645 0.41652 0.41668 0.42228 0.44333 0.45265 0.45342 0.45347 0.45530 0.45851 0.45873 0.45879 0.45935 0.46042 0.46760 0.49992</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.77718442D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00086555 0.00000037</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000020 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="168">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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="168">3.71359 2.68544 2.83647 2.67924 2.67676 2.83819 2.67931 2.07042 2.68002 2.68002 2.68210 2.68210 2.66561 2.66754 2.06975 2.06706 2.67020 2.07100 2.67020 2.07100 2.67132 2.07116 2.67132 2.07116 2.67214 2.07076 2.67214 2.07076 2.67214 2.07086 2.67214 2.07086 2.07081 2.07075 2.08372 2.04588 2.15358 2.10646 2.06928 2.10745 2.13463 2.06309 2.08547 2.10211 2.10212 2.07862 2.10429 2.10428 2.07462 2.09893 2.05769 2.12657 2.10408 2.09137 2.08774 2.08594 2.09594 2.10131 2.10220 2.08443 2.09654 2.10220 2.08443 2.09654 2.10441 2.08300 2.09578 2.10441 2.08300 2.09577 2.09747 2.09005 2.09566 2.09747 2.09005 2.09566 2.09757 2.09035 2.09527 2.09756 2.09035 2.09527 2.08840 2.09739 2.09739 2.08780 2.09769 2.09769 3.14159 0.00001 -0.00001 -3.14159 1.55634 -1.55747 -1.58525 1.58412 -3.14156 0.00001 0.00003 -3.14159 3.14158 -0.00002 0.00000 3.14158 1.57226 -1.57150 -1.56935 1.57009 0.00001 3.14159 -3.14158 0.00000 -3.11785 0.02939 -0.00367 -3.13961 3.11785 -0.02938 0.00366 3.13962 3.13842 -0.00346 -0.00105 3.14026 -3.13842 0.00345 0.00105 -3.14027 3.14157 -0.00001 0.00000 -3.14158 -0.00001 3.14157 -3.14159 0.00000 0.00185 -3.13908 3.13776 -0.00317 -0.00185 3.13909 -3.13777 0.00318 0.00006 3.14138 -3.14124 0.00008 -0.00006 -3.14139 3.14125 -0.00007 0.00001 -3.14108 3.14094 -0.00014 -0.00001 3.14107 -3.14095 0.00013 0.00094 -3.14151 -3.14038 0.00035 -0.00094 3.14152 3.14039 -0.00034</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="168">0.00022 0.00024 -0.00005 -0.00001 -0.00003 0.00003 0.00005 -0.00002 0.00007 0.00007 0.00006 0.00006 0.00007 0.00003 -0.00001 -0.00002 0.00006 -0.00002 0.00006 -0.00002 0.00006 -0.00001 0.00006 -0.00001 0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00009 -0.00010 0.00018 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00003 -0.00004 -0.00005 0.00009 0.00000 -0.00002 0.00003 -0.00003 0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00001 0.00001 -0.00001 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 0.00000 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="168">0.00131 0.00041 -0.00038 -0.00018 -0.00020 -0.00020 -0.00002 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 0.00012 0.00000 -0.00016 0.00001 -0.00003 0.00001 -0.00003 0.00003 -0.00003 0.00003 -0.00003 -0.00006 -0.00003 -0.00006 -0.00003 -0.00007 -0.00003 -0.00006 -0.00003 -0.00002 -0.00002 -0.00017 -0.00046 0.00063 0.00002 -0.00014 0.00012 0.00030 -0.00012 -0.00019 0.00007 0.00007 -0.00015 0.00012 0.00012 -0.00023 -0.00019 -0.00022 0.00041 0.00010 -0.00010 0.00000 -0.00022 -0.00009 0.00030 0.00008 -0.00008 0.00000 0.00008 -0.00008 0.00000 0.00012 -0.00013 0.00001 0.00012 -0.00013 0.00001 0.00005 -0.00006 0.00001 0.00005 -0.00006 0.00001 0.00006 -0.00005 0.00000 0.00006 -0.00005 0.00000 -0.00010 0.00005 0.00005 -0.00013 0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00035 0.00026 -0.00035 0.00026 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00006 0.00002 0.00005 0.00000 0.00000 0.00000 0.00000 0.00021 0.00056 -0.00039 -0.00004 -0.00021 -0.00056 0.00039 0.00004 0.00010 0.00000 0.00007 -0.00003 -0.00010 0.00000 -0.00006 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 0.00022 -0.00015 -0.00013 -0.00020 -0.00022 0.00015 0.00014 -0.00008 -0.00004 0.00002 0.00006 0.00008 0.00004 -0.00002 -0.00006 -0.00001 -0.00011 -0.00003 -0.00013 0.00001 0.00011 0.00003 0.00013 0.00009 0.00008 0.00005 0.00004 -0.00009 -0.00008 -0.00005 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="168">0.00028 0.00029 0.00004 -0.00005 0.00009 0.00017 0.00019 -0.00005 0.00018 0.00019 0.00017 0.00017 0.00014 -0.00009 0.00000 0.00005 0.00009 -0.00002 0.00009 -0.00002 0.00006 0.00000 0.00006 0.00000 0.00011 0.00003 0.00011 0.00003 0.00013 0.00003 0.00013 0.00003 -0.00002 -0.00003 -0.00025 -0.00022 0.00047 -0.00009 0.00028 -0.00019 -0.00016 0.00002 0.00014 0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00006 -0.00023 -0.00016 0.00038 -0.00014 -0.00001 0.00015 -0.00014 0.00012 0.00002 -0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00004 -0.00004 0.00011 -0.00007 -0.00004 0.00011 -0.00007 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 0.00005 0.00005 -0.00002 -0.00002 0.00007 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00062 0.00010 -0.00062 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00022 0.00030 0.00022 0.00030 0.00000 0.00000 0.00000 0.00000 0.00034 -0.00022 0.00106 0.00050 -0.00035 0.00022 -0.00106 -0.00050 -0.00006 0.00012 -0.00014 0.00004 0.00006 -0.00013 0.00014 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00046 -0.00050 0.00010 0.00006 0.00047 0.00051 -0.00010 -0.00006 0.00019 0.00007 0.00001 -0.00011 -0.00019 -0.00007 0.00000 0.00011 -0.00015 0.00006 -0.00010 0.00010 0.00014 -0.00006 0.00010 -0.00010 -0.00023 -0.00012 -0.00011 0.00000 0.00023 0.00012 0.00011 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="168">0.00160 0.00070 -0.00034 -0.00024 -0.00011 -0.00003 0.00017 -0.00002 0.00016 0.00016 0.00016 0.00016 0.00010 0.00003 0.00000 -0.00011 0.00010 -0.00005 0.00010 -0.00005 0.00009 -0.00003 0.00009 -0.00003 0.00005 0.00000 0.00005 0.00000 0.00006 0.00000 0.00006 0.00000 -0.00004 -0.00004 -0.00042 -0.00068 0.00110 -0.00007 0.00014 -0.00007 0.00014 -0.00010 -0.00004 0.00008 0.00008 -0.00016 0.00009 0.00008 -0.00017 -0.00042 -0.00037 0.00079 -0.00004 -0.00011 0.00015 -0.00036 0.00004 0.00032 0.00007 -0.00003 -0.00004 0.00007 -0.00003 -0.00004 0.00008 -0.00002 -0.00006 0.00009 -0.00002 -0.00006 0.00004 -0.00006 0.00002 0.00004 -0.00006 0.00002 0.00003 -0.00007 0.00004 0.00003 -0.00007 0.00004 -0.00005 0.00003 0.00003 -0.00006 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00025 -0.00037 -0.00025 -0.00037 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00024 0.00036 0.00024 0.00036 0.00000 0.00000 0.00000 0.00000 0.00055 0.00034 0.00067 0.00046 -0.00056 -0.00034 -0.00068 -0.00046 0.00004 0.00012 -0.00008 0.00000 -0.00004 -0.00013 0.00008 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00026 -0.00028 -0.00005 -0.00007 0.00027 0.00029 0.00005 0.00008 0.00011 0.00003 0.00003 -0.00005 -0.00011 -0.00004 -0.00002 0.00005 -0.00015 -0.00006 -0.00013 -0.00003 0.00015 0.00006 0.00013 0.00003 -0.00014 -0.00003 -0.00006 0.00004 0.00014 0.00003 0.00007 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="168">3.71519 2.68614 2.83612 2.67901 2.67665 2.83816 2.67948 2.07040 2.68018 2.68018 2.68226 2.68226 2.66572 2.66757 2.06975 2.06696 2.67030 2.07095 2.67029 2.07095 2.67140 2.07114 2.67140 2.07114 2.67219 2.07077 2.67219 2.07077 2.67221 2.07087 2.67221 2.07087 2.07077 2.07070 2.08330 2.04520 2.15469 2.10639 2.06942 2.10737 2.13477 2.06299 2.08543 2.10219 2.10221 2.07847 2.10437 2.10436 2.07445 2.09851 2.05732 2.12736 2.10404 2.09126 2.08789 2.08558 2.09598 2.10163 2.10227 2.08440 2.09650 2.10227 2.08440 2.09650 2.10449 2.08298 2.09571 2.10449 2.08298 2.09571 2.09751 2.09000 2.09568 2.09751 2.09000 2.09568 2.09760 2.09028 2.09531 2.09760 2.09028 2.09531 2.08834 2.09742 2.09742 2.08774 2.09772 2.09772 3.14159 0.00001 -0.00001 -3.14158 1.55609 -1.55784 -1.58550 1.58376 -3.14154 0.00001 0.00004 -3.14159 3.14158 -0.00003 0.00000 3.14157 1.57249 -1.57114 -1.56911 1.57045 0.00001 3.14158 -3.14157 0.00000 -3.11729 0.02973 -0.00299 -3.13915 3.11729 -0.02973 0.00299 3.13916 3.13846 -0.00334 -0.00113 3.14026 -3.13846 0.00332 0.00113 -3.14028 3.14155 -0.00002 0.00000 -3.14157 -0.00001 3.14156 -3.14158 -0.00001 0.00159 -3.13937 3.13771 -0.00325 -0.00159 3.13938 -3.13772 0.00325 0.00017 3.14141 -3.14121 0.00003 -0.00017 -3.14143 3.14123 -0.00002 -0.00015 -3.14113 3.14081 -0.00018 0.00014 3.14113 -3.14082 0.00016 0.00080 -3.14155 -3.14044 0.00039 -0.00080 3.14155 3.14046 -0.00038</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">0.000245 0.000037 0.003992 0.000866</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.484269e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 2 2 3 3 3 4 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">7 4 5 7 4 6 8 20 10 11 12 13 9 9 21 22 14 23 15 24 16 25 17 26 18 27 18 28 19 29 19 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.9651 1.4211 1.501 1.4178 1.4165 1.5019 1.4178 1.0956 1.4182 1.4182 1.4193 1.4193 1.4106 1.4116 1.0953 1.0938 1.413 1.0959 1.413 1.0959 1.4136 1.096 1.4136 1.096 1.414 1.0958 1.414 1.0958 1.414 1.0959 1.414 1.0959 1.0958 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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">4 4 5 4 4 6 2 2 3 2 2 10 3 3 12 1 1 2 3 3 9 7 7 8 5 5 14 5 5 15 6 6 16 6 6 17 10 10 18 11 11 18 12 12 19 13 13 19 14 14 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">5 7 7 6 8 8 3 20 20 10 11 11 12 13 13 2 9 9 9 21 21 8 22 22 14 23 23 15 24 24 16 25 25 17 26 26 18 27 27 18 28 28 19 29 29 19 30 30 15 31 31 17 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">119.3882 117.2204 123.3913 120.6911 118.5611 120.7479 122.3051 118.2062 119.4887 120.442 120.4428 119.0964 120.5667 120.5663 118.867 120.26 117.8968 121.8432 120.5548 119.8265 119.6187 119.5154 120.0886 120.396 120.4474 119.429 120.1228 120.4473 119.4291 120.1229 120.5737 119.3472 120.0791 120.5738 119.3472 120.079 120.176 119.7513 120.0727 120.1761 119.7513 120.0726 120.1817 119.7682 120.0501 120.1816 119.7681 120.0502 119.6565 120.1718 120.1718 119.6222 120.1888 120.1889</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">5 5 7 7 4 4 7 7 4 4 5 5 6 6 8 8 4 4 8 8 4 4 6 6 2 2 11 11 2 2 10 10 3 3 13 13 3 3 12 12 1 1 2 2 3 3 21 21 5 5 23 23 5 5 24 24 6 6 25 25 6 6 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">4 4 4 4 5 5 5 5 7 7 7 7 4 4 4 4 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">3 20 3 20 10 11 10 11 1 9 1 9 2 20 2 20 12 13 12 13 9 21 9 21 14 23 14 23 15 24 15 24 16 25 16 25 17 26 17 26 8 22 8 22 7 22 7 22 18 27 18 27 18 28 18 28 19 29 19 29 19 30 19 30 15 31 15 31 14 31 14 31 17 32 17 32 16 32 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">180.0 0.0005 -0.0003 -179.9998 89.1715 -89.2367 -90.8282 90.7636 -179.9982 0.0004 0.0015 -179.9999 179.9995 -0.001 -0.0001 179.9994 90.0836 -90.0401 -89.9169 89.9594 0.0004 179.9997 -179.9991 0.0001 -178.6395 1.6839 -0.21 -179.8866 178.6394 -1.6836 0.2099 179.8869 179.8183 -0.1981 -0.0601 179.9235 -179.8182 0.1975 0.0601 -179.9242 179.9985 -0.0008 -0.0001 -179.9994 -0.0003 179.999 -179.9996 -0.0003 0.1062 -179.8562 179.7806 -0.1818 -0.1061 179.8567 -179.7808 0.1819 0.0035 179.9879 -179.98 0.0045 -0.0036 -179.9884 179.9806 -0.0042 0.0005 -179.9704 179.9628 -0.0081 -0.0005 179.9703 -179.9632 0.0077 0.0538 -179.9955 -179.9306 0.0201 -0.0537 179.9956 179.9311</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="2.846933"
                                 y3="2.796355"
                                 z3="-0.000356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.102653"
                                 y3="0.509714"
                                 z3="-0.000097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.325509"
                                 y3="0.643229"
                                 z3="-0.000048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.150785"
                                 y3="-0.120233"
                                 z3="-0.000008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.336319"
                                 y3="-0.310358"
                                 z3="-0.00005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.645662"
                                 y3="-0.030114"
                                 z3="0.000048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.154683"
                                 y3="1.910752"
                                 z3="-0.000228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.253426"
                                 y3="2.044865"
                                 z3="-0.000178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.010308"
                                 y3="2.681422"
                                 z3="-0.000269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.916332"
                                 y3="-0.701298"
                                 z3="-1.215806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.916694"
                                 y3="-0.700614"
                                 z3="1.215756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.269878"
                                 y3="-0.347954"
                                 z3="1.215262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.269832"
                                 y3="-0.348435"
                                 z3="-1.215049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.074419"
                                 y3="-1.483362"
                                 z3="-1.211311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.074775"
                                 y3="-1.482682"
                                 z3="1.211357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.515129"
                                 y3="-0.982291"
                                 z3="1.211394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.515093"
                                 y3="-0.982775"
                                 z3="-1.210972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.653561"
                                 y3="-1.875384"
                                 z3="0.000047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.138594"
                                 y3="-1.300045"
                                 z3="0.000259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.207052"
                                 y3="-1.209768"
                                 z3="0.000094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.169088"
                                 y3="2.635946"
                                 z3="-0.000213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.044163"
                                 y3="3.771432"
                                 z3="-0.000374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.468256"
                                 y3="-0.388705"
                                 z3="-2.157565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.468895"
                                 y3="-0.38749"
                                 z3="2.157472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.783216"
                                 y3="-0.100469"
                                 z3="2.157375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.78315"
                                 y3="-0.101332"
                                 z3="-2.157252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.527371"
                                 y3="-1.785631"
                                 z3="-2.15406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.528009"
                                 y3="-1.784423"
                                 z3="2.15414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.000198"
                                 y3="-1.229554"
                                 z3="2.154454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.000118"
                                 y3="-1.230405"
                                 z3="-2.153958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.556026"
                                 y3="-2.483558"
                                 z3="0.000086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.108353"
                                 y3="-1.794237"
                                 z3="0.000348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                        </bondArray>
                        <formula concise="C18H13Br"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.0965999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H13Br/c19-18-12-11-16(14-7-3-1-4-8-14)13-17(18)15-9-5-2-6-10-15/h1-13H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,17,14,15,12,13,10,11,8,9,4,6,5,3,2,7,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s1s2;s3;s7s8;s5;s5;s6;s6;s10;s11;s12;s13;s14s15;s16s17;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.875976 0.000000 4.695234 2.431830 0.000000 4.182439 1.402833 1.401018 0.000000 3.148395 1.481368 3.783955 2.494360 0.000000 6.177178 3.786988 1.481956 2.496504 4.989857 0.000000 1.909975 1.402004 2.785313 2.414363 2.515868 4.267269 0.000000 4.168655 2.812081 1.403488 2.429705 4.293407 2.498771 2.411841 0.000000 2.859552 2.440286 2.425693 2.805175 3.802290 3.781206 1.396831 1.396620 0.000000 3.703473 2.496784 4.612920 3.350076 1.402609 5.732763 3.376958 5.138681 4.635250 0.000000 3.703051 2.496785 4.613066 3.350276 1.402612 5.733003 3.376764 5.138682 4.635108 2.431562 0.000000 6.984253 4.618627 2.497998 3.355217 5.736536 1.402645 5.114285 3.356927 4.612963 6.656135 6.196615 0.000000 6.984268 4.618566 2.498003 3.355124 5.736428 1.402632 5.114298 3.357036 4.613049 6.196220 6.656271 2.430311 0.000000 4.614013 3.777669 5.928640 4.601926 2.421587 6.981319 4.638059 6.503934 5.957940 1.397430 2.800656 7.817679 7.431426 0.000000 4.613676 3.777668 5.928749 4.602068 2.421586 6.981511 4.637917 6.503932 5.957827 2.800656 1.397427 7.431793 7.817750 2.422668 0.000000 8.363400 5.937446 3.779363 4.610655 6.990095 2.422583 6.479544 4.611972 5.931638 7.822843 7.437160 1.397515 2.800029 8.938731 8.604466 0.000000 8.363423 5.937408 3.779375 4.610596 6.990016 2.422582 6.479565 4.612060 5.931714 7.436755 7.823048 2.800030 1.397526 8.604086 8.938871 2.422366 0.000000 5.008897 4.277574 6.487888 5.114909 2.796233 7.528856 5.155286 7.089489 6.520441 2.423787 2.423786 8.160311 8.160159 1.398740 1.398742 9.291386 9.291261 0.000000 8.974917 6.498338 4.279712 5.125446 7.540146 2.797755 7.065023 5.126690 6.492411 8.168179 8.168501 2.423801 2.423800 9.294144 9.294422 1.398758 1.398747 9.809042 0.000000 5.037444 2.161468 2.164381 1.090987 2.697717 2.708949 3.404698 3.418704 3.896161 3.390056 3.390407 3.405915 3.405743 4.457954 4.458215 4.480906 4.480784 4.905976 4.932368 0.000000 5.018585 3.901942 2.163919 3.416148 5.383252 2.708320 3.401964 1.089869 2.159259 6.202932 6.202934 3.404817 3.404995 7.577390 7.577389 4.479234 4.479377 8.179281 4.930516 4.317303 0.000000 2.967540 3.429170 3.414917 3.896545 4.681345 4.656921 2.166884 2.159808 1.091370 5.452701 5.452486 5.424941 5.425062 6.732176 6.732001 6.697269 6.697376 7.289244 7.251265 4.987531 2.487531 0.000000 3.865431 2.706787 4.484687 3.403896 2.162965 5.562018 3.415711 4.942418 4.496986 1.088759 3.417262 6.656110 5.815119 2.161812 3.889386 7.776239 7.072208 3.411900 7.959329 3.533682 5.942023 5.276025 0.000000 3.864713 2.706787 4.484950 3.404243 2.162967 5.562454 3.415368 4.942416 4.496723 3.417262 1.088761 5.815741 6.656456 3.889388 2.161812 7.072867 7.776687 3.411902 7.959913 3.534277 5.942025 5.275629 4.315037 0.000000 6.689243 4.486311 2.707853 3.403584 5.559512 2.162852 4.920092 3.405547 4.481447 6.650127 5.808252 1.088883 3.416362 7.764509 7.059568 2.161484 3.888910 7.944183 3.411735 3.538506 3.538404 5.257525 6.802922 5.259948 0.000000 6.689292 4.486219 2.707881 3.403440 5.559332 2.162850 4.920139 3.405758 4.481623 5.807786 6.650154 3.416369 1.088883 7.059112 7.764457 3.888909 2.161484 7.943920 3.411727 3.538227 3.538726 5.257768 5.259263 6.803139 4.314627 0.000000 5.334502 4.651544 6.692932 5.412821 3.408357 7.692491 5.447684 7.261510 6.721898 2.156744 3.889370 8.614890 7.983962 1.088718 3.409201 9.681861 9.126891 2.159666 9.915027 5.233236 8.308548 7.457779 2.488246 4.978095 8.652914 7.502039 0.000000 5.333985 4.651544 6.693108 5.413039 3.408358 7.692806 5.447472 7.261510 6.721724 3.889370 2.156743 7.984483 8.615093 3.409200 1.088719 9.127460 9.682165 2.159665 9.915495 5.233636 8.308550 7.457502 4.978093 2.488249 7.502648 8.652973 4.308200 0.000000 9.079021 6.701637 4.653228 5.421172 7.701382 3.409393 7.237868 5.422413 6.696086 8.620276 7.989875 2.157153 3.888970 9.682018 9.127357 1.088941 3.409152 9.912297 2.159787 5.255084 5.253557 7.422851 8.664776 7.516411 2.487941 4.977850 10.471250 9.544350 0.000000 9.079042 6.701563 4.653234 5.421071 7.701241 3.409385 7.237886 5.422533 6.696191 7.989384 8.620415 3.888971 2.157153 9.126872 9.682080 3.409160 1.088941 9.912076 2.159786 5.254888 5.253762 7.423009 7.515656 8.665165 4.977851 2.487924 9.543654 10.471478 4.308412 0.000000 5.934363 5.365837 7.558593 6.176811 3.884496 8.560787 6.219468 8.177729 7.593490 3.409227 3.409225 9.161552 9.161390 2.159406 2.159406 10.254230 10.254094 1.088264 10.759907 5.902170 9.267508 8.336998 4.310243 4.310243 8.937336 8.937056 2.487082 2.487078 10.846552 10.846312 0.000000 10.063334 7.570125 5.368132 6.188288 8.574053 3.886175 8.153443 6.189428 7.564237 9.171613 9.171952 3.409500 3.409507 10.259318 10.259615 2.159688 2.159686 10.762220 1.088420 5.930173 5.928265 8.296392 8.954905 8.955518 4.310238 4.310237 10.851736 10.852240 2.487378 2.487393 11.684729 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5077783 0.1617065 0.1343040</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-9.91479 -9.91299 -9.91198 -9.90672 -9.90667 -9.90579 -9.90572 -9.90568 -9.90374 -9.90368 -9.90331 -9.90325 -9.90301 -0.81809 -0.79195 -0.78164 -0.75649 -0.71778 -0.70242 -0.68250 -0.67975 -0.66678 -0.64969 -0.57469 -0.56616 -0.55163 -0.54928 -0.54294 -0.51670 -0.48567 -0.46178 -0.44727 -0.43471 -0.41650 -0.41248 -0.40881 -0.40698 -0.39738 -0.38020 -0.37971 -0.37717 -0.37622 -0.34569 -0.33858 -0.33744 -0.32604 -0.32465 -0.30831 -0.30416 -0.30265 -0.29420 -0.27731 -0.25222 -0.23889 -0.23140 -0.22873 -0.22819 -0.22227 -0.21467</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.05423 -0.04597 -0.03966 -0.03555 -0.03446 -0.02984 -0.02671 0.04831 0.05129 0.05881 0.09062 0.09184 0.09690 0.10222 0.10431 0.10736 0.13123 0.13237 0.13519 0.14037 0.14395 0.14682 0.15283 0.16018 0.16430 0.16586 0.18993 0.19611 0.20597 0.20776 0.21001 0.21601 0.21892 0.22323 0.24405 0.24758 0.25913 0.26902 0.27183 0.28254 0.29178 0.29400 0.29800 0.30639 0.31289 0.31485 0.32004 0.32767 0.33632 0.34387 0.35150 0.35964 0.36270 0.36407 0.36566 0.36621 0.37354 0.37451 0.38130 0.38575 0.39090 0.39569 0.40108 0.41032 0.41419 0.41435 0.42388 0.43600 0.44006 0.44236 0.44258 0.44817 0.45163 0.46237 0.46296 0.47720 0.48386 0.48946 0.50006 0.50565 0.51455 0.52472 0.53905 0.57051 0.59057 0.60046 0.60590 0.61426 0.62703 0.62861 0.63750 0.64598 0.64885 0.65712 0.66622 0.67581 0.68698 0.70896 0.74288 0.74627 0.76426 0.78755 0.81259 0.82762 0.86617 0.89278 0.91428 0.91471 0.92416 0.92922 0.95294 0.96124 0.96295 0.99627 1.02893 1.03677 1.04463 1.04950 1.09736 1.10494 1.12877 1.15846 1.16349 1.17599 1.19918 1.22347 1.24490 1.25754 1.30961 1.33293 1.33391 1.47258 1.50532 1.51465 8.06169 22.25549 22.38147 22.44797 22.53187 22.55383 22.55748 22.55914 22.61130 22.61619 22.66205 22.67167 22.67657 22.68523 22.69811 22.70888 22.79229 22.79848 22.81447</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="217">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="217">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="217">-9.95661 -9.92510 -9.91878 -9.91726 -9.91539 -9.91479 -9.91299 -9.91198 -9.90672 -9.90667 -9.90579 -9.90572 -9.90568 -9.90374 -9.90368 -9.90331 -9.90325 -9.90301 -0.81809 -0.79195 -0.78164 -0.75649 -0.71778 -0.70242 -0.68250 -0.67975 -0.66678 -0.64969 -0.57469 -0.56616 -0.55163 -0.54928 -0.54294 -0.51670 -0.48567 -0.46178 -0.44727 -0.43471 -0.41650 -0.41248 -0.40881 -0.40698 -0.39738 -0.38020 -0.37971 -0.37717 -0.37622 -0.34569 -0.33858 -0.33744 -0.32604 -0.32465 -0.30831 -0.30416 -0.30265 -0.29420 -0.27731 -0.25222 -0.23889 -0.23140 -0.22873 -0.22819 -0.22227 -0.21467 -0.05423 -0.04597 -0.03966 -0.03555 -0.03446 -0.02984 -0.02671 0.04831 0.05129 0.05881 0.09062 0.09184 0.09690 0.10222 0.10431 0.10736 0.13123 0.13237 0.13519 0.14037 0.14395 0.14682 0.15283 0.16018 0.16430 0.16586 0.18993 0.19611 0.20597 0.20776 0.21001 0.21601 0.21892 0.22323 0.24405 0.24758 0.25913 0.26902 0.27183 0.28254 0.29178 0.29400 0.29800 0.30639 0.31289 0.31485 0.32004 0.32767 0.33632 0.34387 0.35150 0.35964 0.36270 0.36407 0.36566 0.36621 0.37354 0.37451 0.38130 0.38575 0.39090 0.39569 0.40108 0.41032 0.41419 0.41435 0.42388 0.43600 0.44006 0.44236 0.44258 0.44817 0.45163 0.46237 0.46296 0.47720 0.48386 0.48946 0.50006 0.50565 0.51455 0.52472 0.53905 0.57051 0.59057 0.60046 0.60590 0.61426 0.62703 0.62861 0.63750 0.64598 0.64885 0.65712 0.66622 0.67581 0.68698 0.70896 0.74288 0.74627 0.76426 0.78755 0.81259 0.82762 0.86617 0.89278 0.91428 0.91471 0.92416 0.92922 0.95294 0.96124 0.96295 0.99627 1.02893 1.03677 1.04463 1.04950 1.09736 1.10494 1.12877 1.15846 1.16349 1.17599 1.19918 1.22347 1.24490 1.25754 1.30961 1.33293 1.33391 1.47258 1.50532 1.51465 8.06169 22.25549 22.38147 22.44797 22.53187 22.55383 22.55748 22.55914 22.61130 22.61619 22.66205 22.67167 22.67657 22.68523 22.69811 22.70888 22.79229 22.79848 22.81447</array>
                     <matrix cols="217"
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                        <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  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">32  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="217">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="217">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   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  H  1S|2S|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|32  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="217">1.21251 0.79003 1.03962 1.28051 1.35345 0.24702 0.43643 0.54175 0.01590 0.02765 0.02369 1.17431 0.81377 0.75403 0.40073 0.93121 0.90827 0.78359 -0.08803 -0.29503 0.20220 1.17432 0.81384 0.75450 0.42242 0.92234 0.92463 0.77307 -0.14026 -0.18158 0.23106 1.17436 0.81384 0.75238 0.55708 0.90942 0.94960 0.76898 0.06219 0.29165 0.24050 1.17432 0.81382 0.75214 0.44680 0.86794 0.82083 0.93064 -0.03562 0.14931 -0.15602 1.17432 0.81382 0.75372 0.44051 0.88496 0.80535 0.92848 -0.05350 0.15805 -0.17272 1.17445 0.81380 0.73836 0.75643 0.81720 0.91293 0.83285 0.01247 0.08892 0.29440 1.17437 0.81398 0.75308 0.54914 0.93729 0.92269 0.76667 0.16541 0.07236 0.24259 1.17436 0.81402 0.75517 0.50749 0.91037 0.95103 0.76840 -0.09295 0.16599 0.21989 1.17437 0.81398 0.75376 0.53250 0.87637 0.81519 0.93400 0.12015 0.16878 0.17345 1.17437 0.81398 0.75376 0.53249 0.87636 0.81520 0.93400 0.12011 0.16881 0.17345 1.17437 0.81398 0.75345 0.53420 0.89438 0.79750 0.93416 0.10446 0.20810 0.18015 1.17437 0.81398 0.75345 0.53421 0.89437 0.79749 0.93416 0.10447 0.20807 0.18018 1.17439 0.81412 0.75614 0.50922 0.87239 0.80949 0.93906 0.08595 0.16995 0.09364 1.17439 0.81412 0.75614 0.50922 0.87239 0.80949 0.93906 0.08600 0.16988 0.09365 1.17439 0.81412 0.75631 0.50810 0.89133 0.78951 0.93914 0.06176 0.19533 0.09344 1.17439 0.81412 0.75631 0.50810 0.89132 0.78952 0.93914 0.06175 0.19537 0.09341 1.17439 0.81414 0.75552 0.52204 0.88604 0.81682 0.91757 0.17702 0.21126 -0.03237 1.17439 0.81415 0.75533 0.52223 0.90643 0.79728 0.91711 0.16496 0.22242 -0.03090 0.51473 0.20669 0.51621 0.22552 0.51423 0.23446 0.51820 0.23543 0.51820 0.23543 0.51812 0.23133 0.51812 0.23133 0.51938 0.24937 0.51938 0.24937 0.51925 0.24884 0.51925 0.24884 0.51943 0.24806 0.51928 0.24732</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.4360 -1.1203 0.0002</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8213</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.5967 -119.0512 -110.8505</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.2570 0.0013 0.0035</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.5694 -5.8850 2.3156 -5.2570 0.0013 0.0035</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-92.4576 -49.7604 0.0174 -29.4198 -86.4050 0.0230 -27.2202 -37.7186 -0.0050 0.0032</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6719.2826 -1880.4126 -578.4663 -191.7527 0.1205 -252.0823 0.0335 0.0975 0.0590 -1444.2872 -1168.7097 -438.8267 0.0388 0.0249 -77.6120</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="2.881787"
                                 y3="2.93898"
                                 z3="-0.000118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.140735"
                                 y3="0.562273"
                                 z3="-0.000012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.3421"
                                 y3="0.675952"
                                 z3="0.000049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.134611"
                                 y3="-0.06458"
                                 z3="0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.378679"
                                 y3="-0.286536"
                                 z3="-0.000042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.670794"
                                 y3="-0.024259"
                                 z3="0.000071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.166606"
                                 y3="1.979832"
                                 z3="-0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.26891"
                                 y3="2.091893"
                                 z3="0.000049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.017895"
                                 y3="2.745791"
                                 z3="0.000011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.961281"
                                 y3="-0.70746"
                                 z3="-1.222622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.962141"
                                 y3="-0.70632"
                                 z3="1.222521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.310134"
                                 y3="-0.359193"
                                 z3="1.222155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.309743"
                                 y3="-0.359991"
                                 z3="-1.221999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.110058"
                                 y3="-1.530201"
                                 z3="-1.222537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.110916"
                                 y3="-1.529061"
                                 z3="1.222393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.5625"
                                 y3="-1.014817"
                                 z3="1.222345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.562109"
                                 y3="-1.015614"
                                 z3="-1.222165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.688278"
                                 y3="-1.943432"
                                 z3="-0.000083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.192522"
                                 y3="-1.344488"
                                 z3="0.000096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.173446"
                                 y3="-1.15951"
                                 z3="0.00003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.189702"
                                 y3="2.684973"
                                 z3="0.000066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.035542"
                                 y3="3.838329"
                                 z3="-0.000006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.515969"
                                 y3="-0.384753"
                                 z3="-2.170572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.517495"
                                 y3="-0.382734"
                                 z3="2.170483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.823158"
                                 y3="-0.104747"
                                 z3="2.170498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.822468"
                                 y3="-0.106155"
                                 z3="-2.170352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.552233"
                                 y3="-1.846801"
                                 z3="-2.173865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.553757"
                                 y3="-1.844781"
                                 z3="2.173704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.044243"
                                 y3="-1.267422"
                                 z3="2.173664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.043549"
                                 y3="-1.268832"
                                 z3="-2.173474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.57947"
                                 y3="-2.581091"
                                 z3="-0.000099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.163365"
                                 y3="-1.852649"
                                 z3="0.000108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                        </bondArray>
                        <formula concise="C18H13Br"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.0965999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H13Br/c19-18-12-11-16(14-7-3-1-4-8-14)13-17(18)15-9-5-2-6-10-15/h1-13H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,17,14,15,12,13,10,11,8,9,4,6,5,3,2,7,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s1s2;s3;s7s8;s5;s5;s6;s6;s10;s11;s12;s13;s14s15;s16s17;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.946184 0.000000 4.791922 2.485436 0.000000 4.256763 1.421074 1.416481 0.000000 3.264517 1.500994 3.843252 2.523071 0.000000 6.293802 3.856394 1.501907 2.536504 5.056280 0.000000 1.965149 1.417795 2.827315 2.423383 2.570125 4.329206 0.000000 4.236254 2.854142 1.417831 2.436599 4.354518 2.538381 2.438093 0.000000 2.906111 2.471877 2.457184 2.812794 3.865045 3.835499 1.410580 1.411603 0.000000 3.846733 2.534045 4.682717 3.390087 1.418205 5.803620 3.455018 5.217836 4.721786 0.000000 3.845714 2.534055 4.683119 3.390606 1.418205 5.804270 3.454557 5.217876 4.721463 2.445143 0.000000 7.121221 4.706700 2.537366 3.415313 5.819076 1.419305 5.196725 3.415840 4.687579 6.740094 6.281874 0.000000 7.121183 4.706440 2.537360 3.414976 5.818652 1.419304 5.196701 3.416158 4.687798 6.280642 6.740337 2.444154 0.000000 4.793384 3.832739 6.007317 4.654020 2.457411 7.052842 4.741180 6.599059 6.067843 1.413008 2.823969 7.899812 7.511513 0.000000 4.792565 3.832744 6.007628 4.654396 2.457410 7.053375 4.740842 6.599088 6.067591 2.823967 1.413007 7.512695 7.899871 2.444930 0.000000 8.517296 6.042206 3.837145 4.690760 7.085519 2.460429 6.579115 4.689711 6.024094 7.917045 7.530962 1.413599 2.823653 9.025316 8.688647 0.000000 8.517265 6.042004 3.837142 4.690516 7.085173 2.460430 6.579096 4.689943 6.024264 7.529698 7.917480 2.823655 1.413599 8.687421 9.025567 2.444510 0.000000 5.205896 4.343227 6.574697 5.175939 2.842455 7.605207 5.272018 7.195272 6.643559 2.450459 2.450460 8.244894 8.244313 1.414034 1.414035 9.377289 9.376780 0.000000 9.140163 6.614067 4.348325 5.217340 7.644760 2.846422 7.175627 5.215693 6.595995 8.269543 8.270436 2.451045 2.451043 9.384419 9.385204 1.414038 1.414037 9.898937 0.000000 5.111953 2.166012 2.175931 1.095618 2.697300 2.743272 3.413386 3.430986 3.908398 3.394958 3.395846 3.460189 3.459616 4.469954 4.470626 4.558375 4.557942 4.924520 5.022484 0.000000 5.077846 3.949388 2.180503 3.432703 5.449768 2.751616 3.429581 1.095263 2.172658 6.287781 6.287826 3.466384 3.466950 7.677853 7.677888 4.562081 4.562511 8.290280 5.025285 4.341122 0.000000 2.984952 3.457454 3.449424 3.906616 4.743922 4.716338 2.175619 2.179824 1.093843 5.542466 5.541966 5.505126 5.505459 6.849625 6.849219 6.796260 6.796530 7.421368 7.361674 5.002206 2.506380 0.000000 3.986464 2.738514 4.552075 3.440865 2.177085 5.634195 3.481858 5.017039 4.575172 1.095925 3.437376 6.742012 5.902484 2.179895 3.919886 7.874871 7.169146 3.443753 8.065589 3.541852 6.023141 5.357078 0.000000 3.984721 2.738531 4.552809 3.441772 2.177085 5.635382 3.481049 5.017113 4.574584 3.437376 1.095925 5.904332 6.742859 3.919888 2.179893 7.171110 7.876000 3.443753 8.067212 3.543361 6.023225 5.356163 4.341056 0.000000 6.820722 4.568203 2.741144 3.455557 5.639450 2.177257 4.997483 3.457132 4.550394 6.733220 5.893237 1.096012 3.436706 7.849464 7.142056 2.180030 3.919667 8.032052 3.444051 3.583913 3.590903 5.332082 6.886913 5.347882 0.000000 6.820651 4.567729 2.741135 3.454970 5.638680 2.177256 4.997438 3.457686 4.550791 5.891647 6.733014 3.436706 1.096012 7.140460 7.849025 3.919665 2.180029 8.031000 3.444049 3.582936 3.591866 5.332689 5.345701 6.887274 4.340850 0.000000 5.515366 4.708248 6.770034 5.465217 3.447358 7.760141 5.552584 7.356965 6.834012 2.175797 3.919761 8.692684 8.057749 1.095802 3.439519 9.762418 9.201513 2.180178 9.996934 5.246926 8.409319 7.579371 2.506785 5.015677 8.735253 7.577340 0.000000 5.514105 4.708256 6.770525 5.465785 3.447356 7.761000 5.552075 7.357013 6.833615 3.919759 2.175795 8.059355 8.693102 3.439518 1.095801 9.203264 9.763117 2.180178 9.998241 5.247943 8.409377 7.578722 5.015675 2.506782 7.579354 8.735121 4.347571 0.000000 9.232611 6.806365 4.712448 5.502367 7.796596 3.450104 7.337861 5.501158 6.789317 8.714168 8.082184 2.176553 3.919496 9.767521 9.208166 1.095853 3.439115 9.995206 2.179982 5.334885 5.338011 7.523147 8.764034 7.613315 2.506999 5.015506 10.551258 9.615350 0.000000 9.232557 6.806046 4.712442 5.501998 7.796037 3.450105 7.337830 5.501507 6.789583 8.080629 8.714372 3.919498 2.176553 9.206581 9.767491 3.439116 1.095853 9.994358 2.179983 5.334227 5.338660 7.523577 7.611040 8.764960 5.015508 2.506997 9.613173 10.551681 4.347138 0.000000 6.143995 5.439035 7.649605 6.243680 3.938279 8.637375 6.346289 8.290783 7.726976 3.443831 3.443831 9.244230 9.243615 2.181260 2.181261 10.334754 10.334205 1.095825 10.842739 5.925954 9.385705 8.481986 4.349700 4.349700 9.024850 9.023739 2.513893 2.513893 10.923106 10.922185 0.000000 10.235941 7.692966 5.444118 6.288328 8.684425 3.942215 8.271420 6.286104 7.675445 9.277160 9.278105 3.444523 3.444523 10.350945 10.351790 2.181421 2.181421 10.852023 1.095793 6.029890 6.031585 8.415086 9.066279 9.067994 4.350027 4.350027 10.933904 10.935323 2.513816 2.513819 11.765407 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4771713 0.1578151 0.1296337</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= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 9730 NPrTT= 49564 LenC2= 8616 LenP2D= 28166.</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= 217 RedAO= T EigKep= 7.40D-04 NBF= 217</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217</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= 32 MxSgA2= 32.</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">-705.873964344941</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.974520901103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100556556161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.126992865803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.152471964700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.121700251687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005292614116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.131519207827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009818956140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.132421419856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000902212029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.132437182891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015763034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.132440244983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003062093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.132440428285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000183301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.132440453247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.132440463038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.132440463364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.132440463396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.132440463400</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">-706.132440463</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.943421209063e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.014064167124e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.423476231644e+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=285086523.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      162485 IEndB=      162485 NGot=   939524096 MDV=   659617581</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   659617581 LenY=   659570051</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=  23653 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">-5.64980744e-01 -4.40757990e-01 7.59425541e-05</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">35 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016669344 0.011255921 -0.000002029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007203637 -0.004903718 0.000000015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007862168 -0.003436793 -0.000000704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001175694 -0.001437737 -0.000001757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006204976 0.002707063 0.000001262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007169803 0.003856801 0.000006586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005659646 -0.000299636 0.000001759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004556330 0.003200236 0.000000415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000760669 0.012342543 -0.000001148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001679474 0.000508118 -0.005184031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001678784 0.000513219 0.005184061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001315654 0.000653475 0.005770690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001308174 0.000645304 -0.005777542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004372573 -0.003022618 -0.009106064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004376939 -0.003017685 0.009106251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005221185 -0.002667758 0.009239620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005211842 -0.002666837 -0.009244267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008664405 -0.005732735 0.000000585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009524475 -0.004795954 0.000006154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000478500 -0.002363916 0.000000391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002876138 0.001725476 -0.000000013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001085245 0.001888142 -0.000000285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002365585 0.001480445 -0.003650163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002363967 0.001482032 0.003649175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002516974 0.001280338 0.003549832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002517796 0.001279582 -0.003549766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002104957 -0.001463194 -0.004190379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002105701 -0.001460827 0.004190471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002267031 -0.001161989 0.004064008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002267758 -0.001163965 -0.004063206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004316340 -0.002923356 0.000000093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004530320 -0.002299979 -0.000000014</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.016669344</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004509871</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">-706.139226245540</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.139240193545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013948005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.139238364229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001829315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.139241017948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002653719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.139241059941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.139241068037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.139241068500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.139241068548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.139241068556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-706.139241069</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.934650991707e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.981088982248e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.407482389657e+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=285086523.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      162485 IEndB=      162485 NGot=   939524096 MDV=   659617581</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   659617581 LenY=   659570051</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=  23653 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="217">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="217">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="217">-9.964339 -9.933307 -9.926517 -9.922691 -9.922532 -9.921690 -9.918950 -9.917556 -9.911921 -9.911853 -9.911303 -9.911115 -9.911096 -9.908784 -9.908676 -9.908444 -9.908318 -9.908246 -0.809692 -0.784631 -0.775143 -0.748593 -0.713906 -0.699129 -0.678776 -0.676037 -0.664574 -0.649909 -0.572327 -0.564495 -0.549700 -0.547174 -0.541801 -0.516134 -0.482027 -0.459887 -0.445380 -0.430544 -0.418041 -0.409062 -0.408778 -0.405598 -0.397377 -0.379706 -0.377478 -0.375923 -0.374865 -0.342264 -0.337724 -0.334327 -0.323675 -0.322634 -0.308001 -0.304486 -0.303768 -0.297342 -0.274156 -0.251198 -0.238246 -0.230414 -0.228627 -0.227460 -0.223210 -0.217096 -0.057569 -0.051086 -0.046280 -0.043197 -0.039004 -0.037419 -0.034538 0.049084 0.051972 0.056801 0.082439 0.089169 0.089322 0.094671 0.100904 0.106568 0.127259 0.130291 0.131651 0.136417 0.140381 0.141990 0.150118 0.156764 0.162053 0.162487 0.182947 0.193448 0.199733 0.205775 0.207148 0.213511 0.213783 0.216013 0.238697 0.247010 0.256902 0.264744 0.266423 0.278322 0.286670 0.291198 0.292274 0.299873 0.309728 0.313023 0.318713 0.326144 0.335440 0.342298 0.346505 0.352470 0.356556 0.356687 0.359362 0.361145 0.366072 0.370510 0.375169 0.383275 0.385907 0.388001 0.395899 0.404997 0.409008 0.409141 0.414925 0.425737 0.429306 0.432709 0.432984 0.439048 0.444328 0.455990 0.457866 0.466793 0.472939 0.485560 0.492216 0.496420 0.505597 0.520834 0.527684 0.564939 0.576276 0.587945 0.592058 0.604426 0.610820 0.614667 0.618930 0.626933 0.640354 0.649412 0.660409 0.661952 0.677066 0.686667 0.728918 0.740445 0.750008 0.782962 0.802324 0.823150 0.862404 0.886842 0.908889 0.910186 0.919647 0.923427 0.948205 0.952289 0.955775 0.991698 1.026699 1.027004 1.037190 1.048337 1.091530 1.097659 1.122557 1.151488 1.156602 1.169549 1.193513 1.215307 1.234919 1.244679 1.301721 1.321372 1.323463 1.459284 1.494900 1.501455 7.763398 22.251568 22.376419 22.442545 22.526720 22.546686 22.550724 22.552568 22.603633 22.607022 22.651490 22.657806 22.661775 22.671842 22.681436 22.689238 22.770539 22.777316 22.792405</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="217">15.956271 15.953770 15.954122 15.954274 15.954543 15.954270 15.954682 15.953585 15.956420 15.955133 15.956218 15.954855 15.955516 15.956377 15.954139 15.955657 15.955722 15.955901 1.404061 1.466185 1.451544 0.999879 1.521272 1.466338 1.607967 1.608906 1.650148 1.619073 1.513331 1.518130 1.451150 1.451325 1.438596 1.453313 1.026889 1.077837 1.120804 1.303495 1.383305 1.317247 1.355136 1.351460 1.250985 1.272212 1.185779 1.262349 1.184729 1.019625 1.266852 1.126929 1.142565 1.043612 1.327089 1.427837 1.330380 1.497390 0.892509 0.796202 1.173126 1.146745 1.192709 1.140591 1.193699 1.109790 1.332400 1.479719 1.452225 1.444936 1.437431 1.444676 1.465157 0.343572 0.299845 0.385247 1.702642 1.402508 1.385933 1.612102 1.121890 1.055584 1.122780 1.115899 1.053344 1.100067 1.142288 1.120596 1.292844 1.327539 1.292367 1.283732 1.461992 1.097194 1.480372 0.818999 1.340357 1.276012 0.840717 1.040422 1.275951 1.086230 1.227119 1.410001 1.175779 1.313310 1.503069 1.459056 1.267327 1.432324 1.258495 1.181692 1.347527 1.278251 1.330519 1.595534 1.736926 2.013369 1.939485 1.928051 1.570175 1.874602 1.729077 1.377088 1.579879 1.441216 1.673479 1.716016 1.594972 1.908845 1.985673 1.452903 1.997767 2.132354 1.856397 1.740370 2.246749 2.429534 1.635390 1.681714 1.942945 2.238875 1.620418 1.894875 1.598045 1.825075 1.414259 1.669282 1.711474 1.833018 2.066553 3.067681 2.540924 1.933614 2.765854 2.212960 3.132159 2.514555 2.054058 2.032706 1.872236 2.345798 2.171759 2.765806 2.846411 2.183697 2.486986 2.205379 2.433203 2.440899 2.433430 2.730428 2.958788 2.977398 2.855781 2.960069 3.003143 3.015250 3.037970 2.906645 2.983616 3.069946 3.084049 2.911856 2.857972 2.738495 2.804545 2.530709 2.534760 2.615732 2.986578 3.012365 2.630880 2.754878 2.652337 2.677183 2.718423 3.009475 2.919053 2.881277 3.448530 57.405994 57.406427 57.404665 57.408569 57.406654 57.406418 57.408313 57.404551 57.402440 57.400681 57.392348 57.394810 57.395652 57.395754 57.389718 57.378611 57.381780 57.387099</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.934650991707D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1140.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-28T12:20:33.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">Br C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">0.031427 0.414964 0.305672 -0.519992 0.235839 0.266996 -0.441802 -0.397580 -0.173770 -0.362535 -0.362518 -0.394755 -0.394765 -0.224349 -0.224341 -0.223437 -0.223436 -0.242447 -0.243395 0.278579 0.258272 0.251308 0.246371 0.246375 0.250552 0.250551 0.231247 0.231247 0.231905 0.231905 0.232504 0.233406</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="59">-9.92169 -9.91895 -9.91756 -9.91192 -9.91185 -9.91130 -9.91111 -9.91110 -9.90878 -9.90868 -9.90844 -9.90832 -9.90825 -0.80969 -0.78463 -0.77514 -0.74859 -0.71391 -0.69913 -0.67878 -0.67604 -0.66457 -0.64991 -0.57233 -0.56449 -0.54970 -0.54717 -0.54180 -0.51613 -0.48203 -0.45989 -0.44538 -0.43054 -0.41804 -0.40906 -0.40878 -0.40560 -0.39738 -0.37971 -0.37748 -0.37592 -0.37487 -0.34226 -0.33772 -0.33433 -0.32368 -0.32263 -0.30800 -0.30449 -0.30377 -0.29734 -0.27416 -0.25120 -0.23825 -0.23041 -0.22863 -0.22746 -0.22321 -0.21710</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">32  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="217">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="217">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   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  H  1S|2S|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|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="217">1.21395 0.78487 1.04358 1.26430 1.35324 0.26767 0.43974 0.55131 0.01573 0.02721 0.02437 1.17436 0.81383 0.75223 0.43852 0.91954 0.89804 0.78114 -0.09175 -0.28006 0.21186 1.17436 0.81389 0.75269 0.44620 0.91121 0.91560 0.77081 -0.13986 -0.17124 0.23360 1.17440 0.81386 0.75231 0.57541 0.89973 0.94525 0.76216 0.04831 0.28762 0.24635 1.17436 0.81387 0.75082 0.46681 0.85612 0.81777 0.92263 -0.02819 0.13897 -0.15720 1.17437 0.81388 0.75169 0.46522 0.87293 0.80197 0.91986 -0.04897 0.15606 -0.16667 1.17454 0.81382 0.74043 0.76533 0.79946 0.89656 0.82319 0.03742 0.07299 0.28642 1.17441 0.81400 0.75331 0.56320 0.93093 0.91643 0.76013 0.16307 0.06698 0.24548 1.17439 0.81405 0.75566 0.51584 0.90000 0.94803 0.76689 -0.09269 0.16224 0.22646 1.17441 0.81401 0.75363 0.54853 0.86527 0.81268 0.92782 0.12289 0.16856 0.16790 1.17441 0.81401 0.75363 0.54852 0.86525 0.81270 0.92783 0.12281 0.16860 0.16792 1.17441 0.81401 0.75331 0.55000 0.88502 0.79258 0.92762 0.10345 0.20909 0.17442 1.17441 0.81401 0.75331 0.54999 0.88503 0.79257 0.92762 0.10349 0.20905 0.17442 1.17442 0.81415 0.75589 0.52061 0.86107 0.80905 0.93266 0.09464 0.16750 0.09117 1.17442 0.81415 0.75589 0.52061 0.86108 0.80904 0.93266 0.09474 0.16739 0.09116 1.17442 0.81415 0.75610 0.51915 0.88200 0.78693 0.93277 0.06585 0.19682 0.09070 1.17442 0.81415 0.75610 0.51915 0.88200 0.78694 0.93277 0.06580 0.19688 0.09069 1.17442 0.81417 0.75552 0.53498 0.87543 0.81599 0.90968 0.17790 0.20945 -0.02982 1.17442 0.81417 0.75538 0.53520 0.89901 0.79315 0.90929 0.16349 0.22311 -0.02862 0.51275 0.21550 0.51370 0.23199 0.51232 0.23671 0.51492 0.24457 0.51493 0.24457 0.51495 0.24061 0.51495 0.24061 0.51590 0.25663 0.51590 0.25663 0.51583 0.25609 0.51583 0.25609 0.51584 0.25504 0.51575 0.25424</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">Br C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">0.014026 0.382304 0.292744 -0.505398 0.244033 0.259664 -0.410153 -0.387920 -0.170862 -0.355694 -0.355663 -0.383906 -0.383901 -0.221171 -0.221152 -0.218893 -0.218898 -0.237726 -0.238610 0.271751 0.254308 0.250979 0.240504 0.240509 0.244433 0.244432 0.227476 0.227477 0.228087 0.228087 0.229120 0.230013</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">-6.28677572e-01 -5.07967606e-01 7.00308984e-05</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">-1.5979 -1.2911 0.0002</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0544</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.5620 -119.3337 -111.1013</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.9210 0.0018 0.0073</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.7704 -6.0013 2.2310 -5.9210 0.0018 0.0073</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-99.1429 -57.0545 0.0021 -30.2228 -95.1965 0.0373 -28.1430 -41.3172 -0.0139 0.0022</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6873.7361 -2016.4518 -585.8816 -211.2515 0.1034 -280.8739 -0.0664 0.0573 -0.0433 -1480.6740 -1191.7278 -464.1462 0.0350 -0.0025 -85.5793</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">-706.1392411</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.682E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.007E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.8031659,-4.4618476,1.6586818,-4.4021249,0.0013679,0.0054633</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H13Br1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6286776 -0.5079676 0.00007</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="2.88178738"
                        y3="2.93897974"
                        z3="-0.00011807">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000187944 0.000105853 -0.000000280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000466060 0.000162105 -0.000000864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000071708 -0.000050050 -0.000000249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000241639 -0.000121188 -0.000004552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000193474 -0.000008002 0.000000837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000055010 0.000048303 0.000000594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000314436 -0.000215569 0.000002566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000023130 0.000058295 0.000002257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000011899 0.000140168 0.000000199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000008444 0.000020220 -0.000062024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000005230 0.000023373 0.000062153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000019000 0.000004666 0.000051884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000020497 0.000000377 -0.000052353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000029609 -0.000030317 -0.000019584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000029178 -0.000029785 0.000019791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000036963 -0.000010282 0.000025201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000036334 -0.000010253 -0.000025629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000042228 -0.000030469 -0.000000212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000047484 -0.000030917 0.000000335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000006732 0.000019898 0.000000221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000007393 -0.000024079 -0.000000085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000010152 -0.000023964 -0.000000159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000011837 -0.000001207 0.000016555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000011884 -0.000001310 -0.000016617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000009172 -0.000001594 -0.000011316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000009168 -0.000001331 0.000011347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000608 -0.000004412 0.000000001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000757 -0.000004491 0.000000000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000586 0.000002271 0.000001654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000717 0.000002346 -0.000001602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000011639 0.000002868 -0.000000005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000010698 0.000008478 -0.000000063</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="1.14073503"
                        y3="0.56227296"
                        z3="-0.00001193"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.34210031"
                        y3="0.67595214"
                        z3="0.0000494"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.13461066"
                        y3="-0.06458037"
                        z3="0.00002006"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.37867904"
                        y3="-0.28653584"
                        z3="-0.00004171"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.67079423"
                        y3="-0.02425917"
                        z3="0.00007053"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.1666061"
                        y3="1.97983167"
                        z3="-0.00002006"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.26891012"
                        y3="2.09189309"
                        z3="0.00004909"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.01789489"
                        y3="2.74579112"
                        z3="0.00001094"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.96128068"
                        y3="-0.70745981"
                        z3="-1.22262192"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.9621412"
                        y3="-0.70632002"
                        z3="1.22252085"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.31013423"
                        y3="-0.35919284"
                        z3="1.22215501"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.30974261"
                        y3="-0.35999068"
                        z3="-1.22199895"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.1100581"
                        y3="-1.53020057"
                        z3="-1.22253682"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.1109163"
                        y3="-1.52906127"
                        z3="1.22239286"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.56249979"
                        y3="-1.01481676"
                        z3="1.22234501"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.5621091"
                        y3="-1.01561372"
                        z3="-1.22216477"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.68827817"
                        y3="-1.94343191"
                        z3="-0.0000827"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.19252231"
                        y3="-1.34448821"
                        z3="0.0000963"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.17344584"
                        y3="-1.1595099"
                        z3="0.00003023"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.189702"
                        y3="2.68497345"
                        z3="0.00006605"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.0355422"
                        y3="3.83832853"
                        z3="-0.00000641"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.51596897"
                        y3="-0.38475278"
                        z3="-2.17057203"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.51749453"
                        y3="-0.38273384"
                        z3="2.17048298"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.82315803"
                        y3="-0.10474699"
                        z3="2.17049789"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.82246754"
                        y3="-0.10615467"
                        z3="-2.17035188"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.55223346"
                        y3="-1.84680101"
                        z3="-2.17386542"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.55375682"
                        y3="-1.84478134"
                        z3="2.17370435"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.04424324"
                        y3="-1.26742164"
                        z3="2.17366377"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.0435495"
                        y3="-1.26883154"
                        z3="-2.17347381"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.57946976"
                        y3="-2.58109111"
                        z3="-0.00009866"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.16336536"
                        y3="-1.85264871"
                        z3="0.00010784"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.0965999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H13Br/c19-18-12-11-16(14-7-3-1-4-8-14)13-17(18)15-9-5-2-6-10-15/h1-13H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,17,14,15,12,13,10,11,8,9,4,6,5,3,2,7,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s1s2;s3;s7s8;s5;s5;s6;s6;s10;s11;s12;s13;s14s15;s16s17;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000247774</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H13Br)]</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="2.88179"
                        y3="2.93898"
                        z3="-0.00012"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.14074"
                        y3="0.56227"
                        z3="-0.00001"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.3421"
                        y3="0.67595"
                        z3="0.00005"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.13461"
                        y3="-0.06458"
                        z3="0.00002"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.37868"
                        y3="-0.28654"
                        z3="-0.00004"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.67079"
                        y3="-0.02426"
                        z3="0.00007"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.16661"
                        y3="1.97983"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.26891"
                        y3="2.09189"
                        z3="0.00005"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.0179"
                        y3="2.74579"
                        z3="0.00001"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.96128"
                        y3="-0.70746"
                        z3="-1.22262"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.96214"
                        y3="-0.70632"
                        z3="1.22252"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.31013"
                        y3="-0.35919"
                        z3="1.22216"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.30974"
                        y3="-0.35999"
                        z3="-1.2220"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.11006"
                        y3="-1.5302"
                        z3="-1.22254"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.11092"
                        y3="-1.52906"
                        z3="1.22239"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.5625"
                        y3="-1.01482"
                        z3="1.22235"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.56211"
                        y3="-1.01561"
                        z3="-1.22217"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.68828"
                        y3="-1.94343"
                        z3="-0.00008"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.19252"
                        y3="-1.34449"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.17345"
                        y3="-1.15951"
                        z3="0.00003"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.1897"
                        y3="2.68497"
                        z3="0.00007"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.03554"
                        y3="3.83833"
                        z3="-0.00001"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.51597"
                        y3="-0.38475"
                        z3="-2.17057"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.5175"
                        y3="-0.38273"
                        z3="2.17048"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.82316"
                        y3="-0.10475"
                        z3="2.1705"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.82247"
                        y3="-0.10616"
                        z3="-2.17035"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.55223"
                        y3="-1.8468"
                        z3="-2.17387"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.55376"
                        y3="-1.84478"
                        z3="2.1737"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.04424"
                        y3="-1.26742"
                        z3="2.17366"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.04355"
                        y3="-1.26883"
                        z3="-2.17347"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.57947"
                        y3="-2.58109"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.16336"
                        y3="-1.85265"
                        z3="0.00011"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
               </bondArray>
               <formula concise="C18H13Br"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.0965999999998</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/C18H13Br/c19-18-12-11-16(14-7-3-1-4-8-14)13-17(18)15-9-5-2-6-10-15/h1-13H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,17,14,15,12,13,10,11,8,9,4,6,5,3,2,7,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s1s2;s3;s7s8;s5;s5;s6;s6;s10;s11;s12;s13;s14s15;s16s17;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/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-11978.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=000247774-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">000247774</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">79 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000383 0.000078 0.023881 0.005820</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.744629e-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">1174.0022600814</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">217</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">503</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">217</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">64</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">64</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="2.881787"
                                 y3="2.93898"
                                 z3="-0.000118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.140735"
                                 y3="0.562273"
                                 z3="-0.000012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.3421"
                                 y3="0.675952"
                                 z3="0.000049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.134611"
                                 y3="-0.06458"
                                 z3="0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.378679"
                                 y3="-0.286536"
                                 z3="-0.000042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.670794"
                                 y3="-0.024259"
                                 z3="0.000071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.166606"
                                 y3="1.979832"
                                 z3="-0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.26891"
                                 y3="2.091893"
                                 z3="0.000049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.017895"
                                 y3="2.745791"
                                 z3="0.000011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.961281"
                                 y3="-0.70746"
                                 z3="-1.222622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.962141"
                                 y3="-0.70632"
                                 z3="1.222521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.310134"
                                 y3="-0.359193"
                                 z3="1.222155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.309743"
                                 y3="-0.359991"
                                 z3="-1.221999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.110058"
                                 y3="-1.530201"
                                 z3="-1.222537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.110916"
                                 y3="-1.529061"
                                 z3="1.222393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.5625"
                                 y3="-1.014817"
                                 z3="1.222345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.562109"
                                 y3="-1.015614"
                                 z3="-1.222165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.688278"
                                 y3="-1.943432"
                                 z3="-0.000083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.192522"
                                 y3="-1.344488"
                                 z3="0.000096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.173446"
                                 y3="-1.15951"
                                 z3="0.00003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.189702"
                                 y3="2.684973"
                                 z3="0.000066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.035542"
                                 y3="3.838329"
                                 z3="-0.000006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.515969"
                                 y3="-0.384753"
                                 z3="-2.170572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.517495"
                                 y3="-0.382734"
                                 z3="2.170483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.823158"
                                 y3="-0.104747"
                                 z3="2.170498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.822468"
                                 y3="-0.106155"
                                 z3="-2.170352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.552233"
                                 y3="-1.846801"
                                 z3="-2.173865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.553757"
                                 y3="-1.844781"
                                 z3="2.173704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.044243"
                                 y3="-1.267422"
                                 z3="2.173664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.043549"
                                 y3="-1.268832"
                                 z3="-2.173474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.57947"
                                 y3="-2.581091"
                                 z3="-0.000099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.163365"
                                 y3="-1.852649"
                                 z3="0.000108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                        </bondArray>
                        <formula concise="C18H13Br"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.0965999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H13Br/c19-18-12-11-16(14-7-3-1-4-8-14)13-17(18)15-9-5-2-6-10-15/h1-13H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,17,14,15,12,13,10,11,8,9,4,6,5,3,2,7,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s1s2;s3;s7s8;s5;s5;s6;s6;s10;s11;s12;s13;s14s15;s16s17;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.946184 0.000000 4.791922 2.485436 0.000000 4.256763 1.421074 1.416481 0.000000 3.264517 1.500994 3.843251 2.523072 0.000000 6.293802 3.856394 1.501907 2.536503 5.056280 0.000000 1.965149 1.417795 2.827315 2.423383 2.570125 4.329205 0.000000 4.236253 2.854142 1.417831 2.436598 4.354518 2.538381 2.438093 0.000000 2.906110 2.471877 2.457184 2.812794 3.865045 3.835499 1.410580 1.411602 0.000000 3.846734 2.534045 4.682717 3.390088 1.418204 5.803620 3.455018 5.217836 4.721786 0.000000 3.845714 2.534055 4.683119 3.390606 1.418205 5.804270 3.454557 5.217876 4.721463 2.445143 0.000000 7.121221 4.706700 2.537366 3.415312 5.819075 1.419305 5.196725 3.415840 4.687579 6.740094 6.281873 0.000000 7.121183 4.706440 2.537360 3.414976 5.818653 1.419305 5.196701 3.416158 4.687798 6.280643 6.740338 2.444154 0.000000 4.793385 3.832740 6.007317 4.654020 2.457411 7.052842 4.741180 6.599059 6.067844 1.413008 2.823969 7.899812 7.511514 0.000000 4.792565 3.832744 6.007628 4.654396 2.457409 7.053374 4.740842 6.599088 6.067591 2.823967 1.413006 7.512694 7.899871 2.444930 0.000000 8.517296 6.042206 3.837145 4.690760 7.085520 2.460429 6.579115 4.689711 6.024094 7.917046 7.530962 1.413599 2.823653 9.025316 8.688647 0.000000 8.517265 6.042004 3.837142 4.690516 7.085173 2.460430 6.579096 4.689943 6.024264 7.529698 7.917480 2.823655 1.413599 8.687421 9.025567 2.444510 0.000000 5.205896 4.343227 6.574696 5.175939 2.842455 7.605206 5.272018 7.195272 6.643559 2.450459 2.450460 8.244894 8.244313 1.414034 1.414036 9.377289 9.376779 0.000000 9.140162 6.614067 4.348325 5.217339 7.644759 2.846422 7.175626 5.215692 6.595995 8.269543 8.270436 2.451044 2.451042 9.384419 9.385203 1.414038 1.414037 9.898936 0.000000 5.111954 2.166012 2.175930 1.095618 2.697300 2.743272 3.413387 3.430986 3.908398 3.394958 3.395846 3.460189 3.459616 4.469954 4.470626 4.558375 4.557941 4.924520 5.022484 0.000000 5.077846 3.949388 2.180503 3.432702 5.449768 2.751615 3.429581 1.095263 2.172658 6.287781 6.287826 3.466384 3.466950 7.677853 7.677887 4.562081 4.562511 8.290280 5.025284 4.341122 0.000000 2.984952 3.457455 3.449424 3.906616 4.743923 4.716338 2.175619 2.179824 1.093844 5.542467 5.541966 5.505126 5.505460 6.849626 6.849220 6.796261 6.796531 7.421369 7.361674 5.002207 2.506380 0.000000 3.986464 2.738514 4.552075 3.440865 2.177084 5.634195 3.481859 5.017039 4.575172 1.095925 3.437376 6.742012 5.902485 2.179895 3.919886 7.874871 7.169146 3.443752 8.065589 3.541852 6.023141 5.357079 0.000000 3.984721 2.738532 4.552809 3.441772 2.177086 5.635382 3.481049 5.017113 4.574584 3.437376 1.095924 5.904332 6.742859 3.919888 2.179892 7.171110 7.876001 3.443753 8.067212 3.543361 6.023225 5.356163 4.341056 0.000000 6.820722 4.568203 2.741144 3.455557 5.639450 2.177257 4.997483 3.457132 4.550394 6.733221 5.893236 1.096012 3.436706 7.849464 7.142055 2.180030 3.919667 8.032052 3.444051 3.583913 3.590902 5.332082 6.886913 5.347883 0.000000 6.820652 4.567729 2.741135 3.454970 5.638680 2.177257 4.997439 3.457687 4.550791 5.891648 6.733015 3.436706 1.096012 7.140461 7.849025 3.919665 2.180029 8.031000 3.444048 3.582936 3.591866 5.332689 5.345702 6.887274 4.340850 0.000000 5.515366 4.708247 6.770033 5.465217 3.447357 7.760140 5.552584 7.356964 6.834011 2.175796 3.919761 8.692683 8.057749 1.095801 3.439519 9.762418 9.201513 2.180178 9.996933 5.246926 8.409319 7.579371 2.506784 5.015676 8.735252 7.577340 0.000000 5.514105 4.708255 6.770524 5.465786 3.447356 7.761000 5.552075 7.357012 6.833615 3.919759 2.175795 8.059355 8.693103 3.439518 1.095801 9.203264 9.763117 2.180178 9.998241 5.247943 8.409376 7.578722 5.015675 2.506782 7.579354 8.735121 4.347570 0.000000 9.232611 6.806365 4.712448 5.502367 7.796596 3.450104 7.337861 5.501158 6.789317 8.714168 8.082184 2.176553 3.919496 9.767521 9.208165 1.095853 3.439115 9.995205 2.179982 5.334885 5.338011 7.523148 8.764034 7.613315 2.506999 5.015506 10.551258 9.615350 0.000000 9.232557 6.806045 4.712442 5.501997 7.796036 3.450105 7.337830 5.501507 6.789583 8.080629 8.714372 3.919498 2.176552 9.206580 9.767490 3.439116 1.095852 9.994357 2.179982 5.334227 5.338660 7.523578 7.611039 8.764960 5.015508 2.506996 9.613172 10.551680 4.347138 0.000000 6.143995 5.439035 7.649605 6.243681 3.938280 8.637375 6.346289 8.290783 7.726977 3.443831 3.443832 9.244230 9.243616 2.181260 2.181262 10.334754 10.334205 1.095825 10.842739 5.925954 9.385705 8.481986 4.349700 4.349700 9.024851 9.023739 2.513893 2.513893 10.923106 10.922185 0.000000 10.235941 7.692966 5.444118 6.288328 8.684424 3.942215 8.271420 6.286104 7.675445 9.277160 9.278105 3.444523 3.444522 10.350945 10.351789 2.181420 2.181421 10.852023 1.095794 6.029890 6.031584 8.415086 9.066279 9.067994 4.350027 4.350027 10.933903 10.935323 2.513816 2.513820 11.765407 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H13Br</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-2.758065"
                                 y3="-1.981573"
                                 z3="-0.000102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.632232"
                                 y3="0.058239"
                                 z3="0.000004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.793537"
                                 y3="-0.483093"
                                 z3="0.000065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.732303"
                                 y3="0.455097"
                                 z3="0.000036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.704737"
                                 y3="1.108342"
                                 z3="-0.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.223302"
                                 y3="-0.023208"
                                 z3="0.000087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.902857"
                                 y3="-1.333488"
                                 z3="-0.000004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.476586"
                                 y3="-1.865044"
                                 z3="0.000065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.131338"
                                 y3="-2.292747"
                                 z3="0.000027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.205769"
                                 y3="1.623675"
                                 z3="-1.222606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.206813"
                                 y3="1.622701"
                                 z3="1.222537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.910931"
                                 y3="0.196117"
                                 z3="1.222171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.910683"
                                 y3="0.19697"
                                 z3="-1.221983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.194958"
                                 y3="2.632682"
                                 z3="-1.222521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.196001"
                                 y3="2.631708"
                                 z3="1.222409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.257807"
                                 y3="0.625287"
                                 z3="1.222361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.25756"
                                 y3="0.626139"
                                 z3="-1.222149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.693005"
                                 y3="3.139681"
                                 z3="-0.000067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.935348"
                                 y3="0.841039"
                                 z3="0.000112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.959903"
                                 y3="1.526815"
                                 z3="0.000046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.280941"
                                 y3="-2.608424"
                                 z3="0.000082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.11023"
                                 y3="-3.359583"
                                 z3="0.00001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.822973"
                                 y3="1.228821"
                                 z3="-2.170556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.824825"
                                 y3="1.227096"
                                 z3="2.170499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.387289"
                                 y3="0.029719"
                                 z3="2.170514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.386853"
                                 y3="0.031225"
                                 z3="-2.170336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.57572"
                                 y3="3.020979"
                                 z3="-2.173849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.577571"
                                 y3="3.019253"
                                 z3="2.17372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.775976"
                                 y3="0.790776"
                                 z3="2.17368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.775536"
                                 y3="0.792285"
                                 z3="-2.173458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.460497"
                                 y3="3.92185"
                                 z3="-0.000083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.979442"
                                 y3="1.173652"
                                 z3="0.000124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                        </bondArray>
                        <formula concise="C18H13Br"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.0965999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H13Br/c19-18-12-11-16(14-7-3-1-4-8-14)13-17(18)15-9-5-2-6-10-15/h1-13H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,17,14,15,12,13,10,11,8,9,4,6,5,3,2,7,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s1s2;s3;s7s8;s5;s5;s6;s6;s10;s11;s12;s13;s14s15;s16s17;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4771713 0.1578151 0.1296337</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= 9730 NPrTT= 49564 LenC2= 8616 LenP2D= 28166.</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= 217 RedAO= T EigKep= 7.40D-04 NBF= 217</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217</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= 32 MxSgA2= 32.</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">-705.903244521820</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.992802637894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089558116074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.131428781624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.138626143730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.126415490349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005013291275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.137945415777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011529925428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.139177739095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001232323318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.139198002676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020263581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.139206362426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008359750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.139206698167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000335741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.139206791147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.139206800629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.139206801779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.139206801809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.139206801839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-706.139206802</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.934647908623e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.981088325106e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.407482067360e+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=285086879.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      162841 IEndB=      162841 NGot=   939524096 MDV=   659617225</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   659617225 LenY=   659569695</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=  23653 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 939523555 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=284933739.</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= 23653 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">98 vectors produced by pass 0 Test12= 9.89D-15 1.01D-09 XBig12= 4.76D+02 7.99D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 98 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 9.89D-15 1.01D-09 XBig12= 6.71D+01 1.05D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 9.89D-15 1.01D-09 XBig12= 3.09D-01 6.32D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 9.89D-15 1.01D-09 XBig12= 4.57D-04 2.75D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">80 vectors produced by pass 4 Test12= 9.89D-15 1.01D-09 XBig12= 6.18D-08 2.39D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 9.89D-15 1.01D-09 XBig12= 6.98D-12 2.19D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.89D-15 1.01D-09 XBig12= 2.06D-15 3.61D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 481 with 99 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 205.05 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">281.605 -3.830 173.395 0.010 -0.007 160.152</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">462.230 -5.226 312.022 -0.027 -0.079 334.960</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">PT2363.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-28T12:30:36.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-9.96435 -9.93331 -9.92653 -9.92269 -9.92254 -9.92171 -9.91896 -9.91757 -9.91191 -9.91185 -9.91130 -9.91110 -9.91108 -9.90880 -9.90869 -9.90846 -9.90834 -9.90826 -0.80969 -0.78463 -0.77515 -0.74859 -0.71391 -0.69913 -0.67877 -0.67604 -0.66458 -0.64991 -0.57233 -0.56449 -0.54970 -0.54718 -0.54180 -0.51614 -0.48202 -0.45989 -0.44538 -0.43055 -0.41805 -0.40906 -0.40878 -0.40560 -0.39738 -0.37971 -0.37747 -0.37593 -0.37487 -0.34228 -0.33773 -0.33433 -0.32367 -0.32265 -0.30800 -0.30449 -0.30377 -0.29735 -0.27415 -0.25118 -0.23824 -0.23041 -0.22863 -0.22746 -0.22321 -0.21710</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.05757 -0.05109 -0.04628 -0.04319 -0.03901 -0.03743 -0.03454 0.04916 0.05205 0.05703 0.08244 0.08916 0.08931 0.09467 0.10088 0.10656 0.12726 0.13028 0.13164 0.13641 0.14038 0.14200 0.15012 0.15675 0.16207 0.16248 0.18294 0.19344 0.19972 0.20575 0.20711 0.21351 0.21377 0.21598 0.23870 0.24696 0.25689 0.26468 0.26641 0.27831 0.28663 0.29111 0.29226 0.29975 0.30967 0.31291 0.31867 0.32615 0.33544 0.34229 0.34643 0.35246 0.35655 0.35663 0.35935 0.36113 0.36603 0.37051 0.37518 0.38328 0.38591 0.38792 0.39578 0.40504 0.40904 0.40912 0.41494 0.42563 0.42927 0.43261 0.43299 0.43903 0.44434 0.45603 0.45786 0.46677 0.47294 0.48555 0.49221 0.49639 0.50563 0.52083 0.52773 0.56493 0.57630 0.58793 0.59202 0.60441 0.61083 0.61468 0.61893 0.62693 0.64041 0.64945 0.66051 0.66200 0.67711 0.68666 0.72892 0.74048 0.75001 0.78301 0.80233 0.82313 0.86240 0.88682 0.90888 0.91018 0.91962 0.92344 0.94818 0.95230 0.95578 0.99170 1.02667 1.02703 1.03725 1.04834 1.09146 1.09760 1.12251 1.15149 1.15660 1.16944 1.19330 1.21521 1.23493 1.24466 1.30172 1.32137 1.32345 1.45928 1.49491 1.50145 7.76339 22.25156 22.37641 22.44253 22.52672 22.54669 22.55070 22.55256 22.60362 22.60702 22.65149 22.65780 22.66177 22.67183 22.68143 22.68923 22.77054 22.77730 22.79240</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">Br C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">0.014010 0.382232 0.292520 -0.505187 0.243813 0.259902 -0.409887 -0.387933 -0.171061 -0.355618 -0.355586 -0.383997 -0.383991 -0.221149 -0.221130 -0.218902 -0.218906 -0.237662 -0.238699 0.271712 0.254311 0.251012 0.240511 0.240517 0.244471 0.244469 0.227463 0.227464 0.228088 0.228088 0.229090 0.230034</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">Br C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.014010 0.382232 0.292520 -0.233475 0.243813 0.259902 -0.409887 -0.133622 0.079951 -0.115107 -0.115070 -0.139526 -0.139522 0.006314 0.006334 0.009185 0.009181 -0.008571 -0.008665</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">7.06851412e-01 3.91389462e-01 6.99506106e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.81605120e+02 -3.83010784e+00 1.73394514e+02 1.00609086e-02 -6.74359230e-03 1.60152195e+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">-53.0413 -33.6804 -5.7849 -3.9796 -0.0006 -0.0005 -0.0004 4.7843 44.2192</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="90">-53.0382 -33.6517 44.1985 44.5069 71.6909 73.4476 146.2441 171.2054 200.5349 227.1396 301.1666 302.0652 359.5013 359.7815 396.7775 398.7533 406.3567 473.3150 521.2210 564.6629 604.2620 613.7097 617.4013 634.2644 645.6688 695.8139 702.9532 706.6727 737.4795 764.2466 768.0283 811.1203 827.3060 848.9850 851.8074 911.0007 916.7598 919.5396 957.3563 971.6344 972.7579 987.0228 988.1720 991.8935 994.1372 995.4091 1009.1260 1023.9669 1040.4995 1070.3911 1077.5759 1078.3115 1139.0602 1172.3825 1172.4656 1186.3562 1187.1736 1238.6152 1251.5997 1305.0685 1308.5958 1310.2240 1345.8163 1368.6904 1370.4518 1374.0619 1428.2551 1429.1855 1445.6590 1484.5698 1486.6808 1565.5286 1583.6458 1585.2040 1592.9005 1614.1781 1614.6866 3123.3305 3123.6676 3128.8560 3130.2055 3140.8504 3141.2219 3141.9596 3143.9193 3150.0581 3151.1664 3165.0712 3165.2630 3167.8944</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">3.8862 3.7533 6.5981 5.6868 7.1906 4.1294 5.4454 6.1003 12.2901 4.7239 4.2825 5.4019 5.1696 4.3894 2.8295 2.8184 6.7651 3.3148 3.4032 3.3477 6.0160 6.3890 6.9240 7.0802 5.2943 5.3290 1.6830 1.8008 3.7715 1.9376 2.1133 5.0167 1.3816 1.2468 1.2436 1.4590 1.4046 1.4171 1.3463 1.3883 1.3838 6.3482 6.0880 6.4981 1.3595 1.3100 5.7059 2.5012 1.9721 1.8997 1.6001 1.5973 1.4819 1.0528 1.0534 1.1144 1.1146 2.0311 1.4711 2.4546 1.3726 1.3626 8.0234 6.8008 6.9968 3.5822 2.2034 2.2133 2.4591 2.6728 2.6960 7.2919 6.0003 6.0510 6.5196 6.2910 6.3876 1.0845 1.0844 1.0877 1.0877 1.0924 1.0925 1.0900 1.0913 1.0969 1.0970 1.1018 1.1018 1.0968</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0064 0.0025 0.0076 0.0066 0.0218 0.0131 0.0686 0.1054 0.2912 0.1436 0.2289 0.2904 0.3936 0.3348 0.2625 0.2640 0.6582 0.4375 0.5447 0.6289 1.2942 1.4178 1.5550 1.6782 1.3004 1.5201 0.4900 0.5299 1.2086 0.6668 0.7344 1.9446 0.5571 0.5295 0.5317 0.7134 0.6955 0.7060 0.7270 0.7722 0.7715 3.6438 3.5026 3.7668 0.7916 0.7648 3.4235 1.5451 1.2580 1.2824 1.0947 1.0943 1.1328 0.8526 0.8532 0.9241 0.9256 1.8360 1.3578 2.4632 1.3848 1.3782 8.5621 7.5062 7.7424 3.9849 2.6482 2.6636 3.0280 3.4707 3.5108 10.5296 8.8662 8.9588 9.7465 9.6577 9.8122 6.2332 6.2343 6.2739 6.2795 6.3493 6.3511 6.3397 6.3555 6.4127 6.4177 6.5031 6.5039 6.4849</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">0.0327 0.0182 0.0120 0.3141 0.1881 0.5896 0.0001 0.3866 0.6148 0.3577 0.1363 0.2542 1.4807 0.6553 0.0014 0.0415 6.7108 10.1856 20.0494 13.6408 1.0627 0.1206 9.2889 2.3964 3.7867 12.3836 39.1897 57.8980 1.3761 58.6364 20.5532 6.7402 29.7882 0.0021 0.2740 10.2384 0.9923 0.6581 0.0562 0.0237 0.0022 4.9970 3.3296 52.6389 1.9420 0.0803 11.6371 31.2939 1.9969 8.7071 5.7114 10.4907 2.4002 0.0060 0.0188 2.4291 0.4209 0.6077 4.2987 0.4741 0.7761 0.5556 2.5867 0.0772 0.0013 20.9672 9.0386 6.3457 96.7382 1.3728 6.2869 0.9234 1.5879 1.2698 5.2495 2.6930 8.3069 2.4962 1.3391 0.1619 0.2545 23.5471 22.1209 0.7452 2.0671 35.2764 38.5270 32.0270 16.0577 5.7874</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">35 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="8640">0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.11 0.00 0.00 0.11 0.03 0.03 -0.05 -0.03 -0.03 -0.05 0.07 -0.22 0.00 -0.07 0.22 0.00 0.02 0.03 -0.04 -0.02 -0.03 -0.04 0.07 -0.21 -0.01 -0.07 0.21 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.13 0.00 0.00 0.17 0.00 0.00 0.16 0.04 0.05 -0.05 -0.04 -0.05 -0.05 0.13 -0.39 0.00 -0.13 0.39 0.00 0.04 0.05 -0.04 -0.04 -0.05 -0.04 0.12 -0.37 -0.01 -0.12 0.37 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.04 0.17 0.17 -0.01 -0.17 -0.17 -0.01 -0.02 0.05 -0.02 0.02 -0.05 -0.02 0.17 0.17 -0.01 -0.17 -0.16 -0.01 -0.02 0.05 -0.03 0.02 -0.05 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 0.06 0.30 0.30 -0.01 -0.30 -0.30 -0.01 -0.03 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               <property>
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                         dictRef="cc:polarizability"
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                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.0965999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H13Br/c19-18-12-11-16(14-7-3-1-4-8-14)13-17(18)15-9-5-2-6-10-15/h1-13H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,17,14,15,12,13,10,11,8,9,4,6,5,3,2,7,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s1s2;s3;s7s8;s5;s5;s6;s6;s10;s11;s12;s13;s14s15;s16s17;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
