<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259243</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-1.66477"
                        y3="3.43874"
                        z3="0.00018"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.57488"
                        y3="-2.83171"
                        z3="-0.00034"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.86201"
                        y3="-0.03847"
                        z3="-0.00018"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.23221"
                        y3="-1.64473"
                        z3="-0.00094"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.73909"
                        y3="0.66814"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.47543"
                        y3="0.72684"
                        z3="0.00004"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.7799"
                        y3="-0.52445"
                        z3="-0.00012"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.92692"
                        y3="0.46037"
                        z3="0.00007"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.12738"
                        y3="-0.95565"
                        z3="-0.00006"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.79656"
                        y3="-1.65137"
                        z3="-0.00018"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.59076"
                        y3="-0.60061"
                        z3="-0.00018"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.77275"
                        y3="1.91727"
                        z3="0.00015"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.32182"
                        y3="0.62304"
                        z3="-0.00007"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.00742"
                        y3="1.32336"
                        z3="0.00018"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.39773"
                        y3="-1.49576"
                        z3="-0.00006"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.63081"
                        y3="1.84558"
                        z3="0.00009"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.30481"
                        y3="0.76577"
                        z3="0.00018"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.49904"
                        y3="-0.61212"
                        z3="0.00006"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.55606"
                        y3="-0.47787"
                        z3="-0.00055"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.88644"
                        y3="-1.10506"
                        z3="-0.00047"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-7.1857"
                        y3="-0.33317"
                        z3="0.00007"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.11084"
                        y3="-1.57037"
                        z3="-0.00032"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.2810"
                        y3="2.88192"
                        z3="0.00026"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.87357"
                        y3="2.40202"
                        z3="0.00028"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.5485"
                        y3="-2.57619"
                        z3="-0.00015"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.16612"
                        y3="1.43528"
                        z3="0.00027"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.50858"
                        y3="-1.02127"
                        z3="0.00006"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.22268"
                        y3="1.57993"
                        z3="0.0003"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.72924"
                        y3="-1.71589"
                        z3="-0.90627"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.72895"
                        y3="-1.71667"
                        z3="0.90475"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-8.0486"
                        y3="-1.01131"
                        z3="-0.00013"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.26874"
                        y3="0.31775"
                        z3="0.8821"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.26898"
                        y3="0.31857"
                        z3="-0.88133"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
               </bondArray>
               <formula concise="C16H12BrNO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.0800999999998</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/C16H12BrNO3/c1-2-21-16(20)18-14-8-12-11(7-13(14)17)9-5-3-4-6-10(9)15(12)19/h3-8,18H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,17,18,14,15,12,11,8,9,6,7,16,13,10,19,1,5,2,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:33BrO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s2s7s9;s7;s6;s5s11;s8;s9;s1s12s13;s14;s15s17;s3s4s5;s3;s20;s11;s12;s14;s15;s17;s18;s5;s20;s20;s21;s21;s21;/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-25442.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=000259243.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000259243</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 14 14 15 15 17 17 18 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">16 10 19 20 19 13 19 28 7 8 12 10 11 9 14 10 15 13 22 16 23 16 17 24 18 25 18 26 27 21 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.8993 1.201 1.3779 1.4789 1.211 1.418 1.4074 1.0321 1.4316 1.4757 1.3823 1.5177 1.3728 1.4301 1.3828 1.5017 1.3804 1.4254 1.1004 1.4054 1.0903 1.4043 1.4121 1.0869 1.412 1.0909 1.3915 1.0909 1.0893 1.5113 1.1038 1.1038 1.0975 1.0993 1.0993</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">19 13 13 19 7 7 8 6 6 10 6 6 9 8 8 10 2 2 7 7 7 13 6 6 16 5 5 11 8 8 17 9 9 18 1 1 12 14 14 18 15 15 17 3 3 4 3 3 3 21 21 29 20 20 20 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">20 19 28 28 8 12 12 10 11 11 9 14 14 10 15 15 7 9 9 13 22 22 16 23 23 11 16 16 17 24 24 18 25 25 12 13 13 18 26 26 17 27 27 4 5 5 21 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">115.2491 123.6619 119.763 116.5751 108.6647 120.3802 130.9551 108.8771 122.2479 128.8749 108.4602 130.9828 120.557 109.5421 121.0906 129.3674 127.3078 128.2364 104.4559 117.6754 121.3851 120.9395 117.6286 121.6644 120.707 122.6783 117.6536 119.6681 118.1288 121.5409 120.3303 118.225 120.9772 120.7979 120.0601 117.5402 122.3998 121.2806 118.8851 119.8342 120.718 119.1962 120.0857 124.1075 106.8884 129.0041 103.1305 107.4953 107.4956 113.9159 113.916 110.2464 111.1219 111.5704 111.5702 107.8558 107.8557 106.6491</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">20 20 19 19 19 19 19 28 28 13 13 28 28 8 8 12 12 7 7 12 12 7 7 8 8 6 6 11 11 6 6 10 10 6 6 14 14 6 6 9 9 8 8 15 15 8 8 10 10 7 7 22 22 6 6 23 23 5 5 11 11 8 8 24 24 9 9 25 25 14 14 26 26 3 3 3 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">19 19 20 20 20 13 13 13 13 19 19 19 19 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">4 5 21 29 30 11 16 11 16 3 4 3 4 10 11 10 11 9 14 9 14 16 23 16 23 2 9 2 9 13 22 13 22 10 15 10 15 17 24 17 24 2 7 2 7 18 25 18 25 5 16 5 16 1 13 1 13 1 12 1 12 18 26 18 26 17 27 17 27 15 27 15 27 31 32 33 31 32 33 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">-0.0083 -179.9962 179.9989 -59.3373 59.335 -0.0146 179.9855 179.9796 -0.0203 179.9885 0.0014 -0.0059 -179.993 0.0008 179.9997 -179.999 0.0 -0.0006 179.9986 179.9992 -0.0016 -0.0002 -179.999 -179.9999 0.0012 -179.9987 -0.0007 0.0024 -179.9995 -0.0001 179.9989 179.9987 -0.0024 0.0002 -179.9999 -179.9992 0.0008 -180.0 0.0004 -0.0008 179.9995 179.9984 0.0003 -0.0016 -179.9997 -0.0004 179.9992 179.9996 -0.0009 -179.9995 0.0004 0.0015 -179.9986 -179.9985 0.0005 0.0004 179.9994 -0.0017 179.9993 179.9984 -0.0006 0.0005 179.9997 -179.9999 -0.0006 0.0001 179.9999 -179.9995 0.0003 -0.0001 -179.9999 -179.9993 0.0008 179.9975 -59.5929 59.5881 63.8208 -175.7695 -56.5885 -63.8255 56.5842 175.7652</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">185</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 11175 NPrTT= 57415 LenC2= 9317 LenP2D= 29996.</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= 235 RedAO= T EigKep= 1.92D-04 NBF= 235</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235</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 7 out of a maximum of 185</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="93">0.00617 0.00637 0.00648 0.01206 0.01451 0.01454 0.01523 0.01594 0.01601 0.01679 0.01724 0.01757 0.01809 0.01971 0.01983 0.02013 0.02025 0.02069 0.02076 0.02127 0.02130 0.02182 0.02187 0.02203 0.02211 0.04098 0.05450 0.05558 0.05674 0.05857 0.11087 0.13453 0.13566 0.15613 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16023 0.16028 0.18331 0.21563 0.21954 0.22034 0.22570 0.22828 0.23395 0.24134 0.24299 0.24591 0.25000 0.25000 0.25000 0.25156 0.25351 0.26783 0.28839 0.30660 0.31165 0.33266 0.33270 0.33466 0.33754 0.33772 0.33791 0.33965 0.34331 0.34707 0.34714 0.34805 0.34903 0.35203 0.35476 0.36377 0.38646 0.40639 0.41164 0.42365 0.42511 0.43146 0.44381 0.45825 0.46427 0.47298 0.47679 0.48078 0.48979 0.50497 0.51081 0.83366 1.00899</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.32679312D-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">0.00109495 0.00000082</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000026 0.00000013</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="175">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="175">3.72138 2.38191 2.64897 2.82232 2.37096 2.66283 2.63088 1.93673 2.69417 2.80680 2.65280 2.85242 2.63954 2.69967 2.65622 2.84411 2.65101 2.70146 2.06502 2.66992 2.06608 2.69872 2.68553 2.07017 2.68151 2.06922 2.67657 2.07076 2.06934 2.88112 2.08792 2.08792 2.08839 2.08495 2.08495 2.01188 2.22350 2.04713 2.01255 1.89980 2.08541 2.29798 1.89782 2.14007 2.24530 1.88880 2.29873 2.09565 1.90458 2.12353 2.25508 2.22380 2.22561 1.83378 2.07270 2.12260 2.08789 2.06184 2.12991 2.09143 2.14032 2.08375 2.05912 2.06695 2.12070 2.09553 2.06441 2.09811 2.12067 2.04871 2.08723 2.14724 2.11644 2.08359 2.08315 2.09940 2.09571 2.08808 2.17752 1.87564 2.23003 1.86119 1.89047 1.89050 1.96447 1.96447 1.89008 1.91293 1.93731 1.93731 1.89065 1.89065 1.89375 -0.00085 -3.14054 3.14159 -1.02321 1.02319 0.00004 -3.14158 3.14155 -0.00008 3.14049 0.00087 -0.00102 -3.14063 0.00005 -3.14156 -3.14156 0.00001 0.00000 3.14157 -3.14157 0.00000 0.00000 -3.14158 3.14156 -0.00002 -3.14145 -0.00008 0.00017 3.14154 -0.00001 3.14158 3.14156 -0.00003 -0.00005 3.14156 3.14156 -0.00001 -3.14156 0.00002 0.00000 3.14158 3.14145 0.00008 -0.00016 -3.14153 0.00001 3.14159 -3.14156 0.00002 3.14156 0.00000 -0.00003 -3.14159 -3.14158 -0.00001 0.00000 3.14158 0.00002 -3.14156 3.14159 0.00001 0.00000 3.14159 -3.14158 0.00001 0.00000 3.14159 -3.14158 0.00001 0.00000 3.14159 -3.14159 0.00001 3.14158 -1.05386 1.05383 1.07095 -3.12449 -1.01679 -1.07094 1.01680 3.12450</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="175">-0.00005 0.00003 0.00002 -0.00001 0.00001 0.00006 0.00016 -0.00002 -0.00004 -0.00002 -0.00002 0.00003 0.00006 -0.00004 0.00000 0.00004 0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00004 0.00022 -0.00009 -0.00013 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00015 -0.00011 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00003 0.00005 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00009 0.00006 0.00004 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00006 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00006 0.00007 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="175">-0.00019 0.00000 0.00024 0.00026 0.00006 -0.00005 0.00009 0.00003 -0.00018 -0.00005 0.00005 0.00009 0.00011 -0.00014 0.00002 0.00017 -0.00001 -0.00001 -0.00004 -0.00007 0.00002 0.00004 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00007 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00040 0.00055 -0.00008 -0.00048 0.00006 -0.00002 -0.00004 0.00001 0.00007 -0.00008 0.00002 0.00000 -0.00002 -0.00001 0.00005 -0.00005 0.00004 0.00004 -0.00008 -0.00003 0.00012 -0.00008 -0.00002 0.00010 -0.00008 0.00030 -0.00023 -0.00006 0.00002 0.00004 -0.00007 -0.00002 0.00020 -0.00018 0.00002 -0.00009 0.00007 -0.00002 -0.00010 0.00012 -0.00002 -0.00013 0.00015 -0.00015 0.00002 0.00012 0.00004 -0.00004 -0.00007 0.00003 0.00003 0.00001 -0.00017 -0.00002 -0.00002 0.00005 0.00005 0.00011 0.00085 -0.00105 -0.00002 0.00001 -0.00004 -0.00009 -0.00005 0.00002 0.00005 0.00111 -0.00087 0.00101 -0.00097 -0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00011 0.00006 -0.00013 0.00005 0.00001 0.00000 0.00002 0.00002 0.00004 0.00003 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00011 -0.00006 0.00013 -0.00005 -0.00001 0.00000 -0.00003 -0.00002 0.00004 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00007 0.00002 -0.00003 0.00008 -0.00003 -0.00008 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="175">-0.00006 0.00000 -0.00010 -0.00018 -0.00005 0.00004 0.00017 -0.00004 0.00005 -0.00001 -0.00006 0.00005 0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00003 -0.00001 0.00003 0.00004 -0.00006 0.00002 0.00002 -0.00001 0.00002 0.00003 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00004 0.00004 0.00016 0.00007 -0.00008 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00003 -0.00003 -0.00001 -0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00003 -0.00008 0.00006 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00007 0.00018 -0.00011 0.00004 0.00004 0.00004 -0.00004 -0.00004 -0.00003 0.00008 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00005 -0.00003 -0.00003 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00003 0.00002 -0.00015 0.00008 -0.00018 0.00006 0.00001 0.00000 0.00004 0.00002 0.00005 0.00004 0.00003 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00015 -0.00008 0.00018 -0.00006 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00004 -0.00005 -0.00001 -0.00009 0.00005 0.00009 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="175">-0.00025 0.00000 0.00014 0.00008 0.00002 -0.00001 0.00026 -0.00001 -0.00013 -0.00006 0.00000 0.00014 0.00011 -0.00012 0.00001 0.00017 0.00001 -0.00004 -0.00005 -0.00003 0.00006 -0.00002 0.00000 0.00003 0.00001 0.00002 0.00003 0.00001 0.00001 0.00007 0.00001 0.00001 0.00000 0.00003 0.00003 -0.00024 0.00062 -0.00016 -0.00046 0.00007 -0.00004 -0.00003 0.00000 0.00006 -0.00006 0.00001 -0.00001 0.00000 0.00003 0.00003 -0.00005 0.00003 0.00007 -0.00010 -0.00002 0.00012 -0.00010 -0.00001 0.00009 -0.00008 0.00028 -0.00020 -0.00007 0.00001 0.00004 -0.00005 0.00000 0.00015 -0.00015 -0.00006 -0.00002 0.00008 -0.00002 -0.00009 0.00011 -0.00002 -0.00012 0.00014 -0.00021 0.00021 0.00001 0.00007 0.00000 -0.00003 -0.00001 -0.00001 -0.00003 -0.00008 -0.00003 -0.00003 0.00005 0.00005 0.00006 0.00087 -0.00107 -0.00002 0.00001 -0.00004 -0.00007 -0.00004 0.00003 0.00006 0.00113 -0.00089 0.00103 -0.00098 -0.00009 -0.00005 -0.00005 -0.00002 0.00000 0.00005 -0.00005 0.00000 0.00000 -0.00001 0.00005 0.00003 -0.00027 0.00015 -0.00031 0.00010 0.00001 0.00000 0.00006 0.00005 0.00010 0.00006 0.00006 0.00002 -0.00006 -0.00004 -0.00001 0.00001 0.00027 -0.00015 0.00030 -0.00011 -0.00002 0.00001 -0.00006 -0.00004 0.00003 0.00000 0.00004 0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00002 -0.00004 -0.00001 0.00002 0.00001 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="175">3.72113 2.38191 2.64911 2.82241 2.37098 2.66282 2.63114 1.93672 2.69404 2.80675 2.65280 2.85256 2.63965 2.69955 2.65623 2.84428 2.65102 2.70142 2.06497 2.66989 2.06615 2.69870 2.68553 2.07020 2.68152 2.06924 2.67659 2.07077 2.06935 2.88119 2.08793 2.08793 2.08838 2.08497 2.08497 2.01164 2.22412 2.04697 2.01209 1.89987 2.08537 2.29795 1.89781 2.14013 2.24524 1.88880 2.29873 2.09565 1.90460 2.12355 2.25503 2.22382 2.22568 1.83368 2.07268 2.12273 2.08778 2.06183 2.13001 2.09135 2.14059 2.08355 2.05905 2.06696 2.12075 2.09548 2.06441 2.09826 2.12052 2.04865 2.08721 2.14732 2.11642 2.08351 2.08326 2.09938 2.09559 2.08822 2.17730 1.87585 2.23004 1.86126 1.89047 1.89047 1.96446 1.96446 1.89005 1.91285 1.93728 1.93728 1.89070 1.89070 1.89381 0.00001 3.14157 3.14156 -1.02320 1.02315 -0.00003 3.14157 3.14158 -0.00002 -3.14157 -0.00001 0.00002 3.14157 -0.00004 3.14157 3.14157 -0.00001 0.00000 -3.14157 3.14157 0.00000 0.00000 3.14159 -3.14157 0.00002 3.14147 0.00007 -0.00014 -3.14155 0.00001 3.14158 -3.14156 0.00001 0.00004 -3.14157 -3.14157 0.00001 3.14157 -0.00002 0.00000 -3.14159 -3.14147 -0.00007 0.00014 3.14154 -0.00001 -3.14159 3.14156 -0.00002 -3.14159 0.00000 0.00001 -3.14158 3.14159 0.00000 0.00001 -3.14158 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14158 -0.00001 0.00000 -3.14159 3.14158 -0.00001 0.00000 -3.14159 3.14159 0.00000 -3.14159 -1.05386 1.05387 1.07092 -3.12453 -1.01680 -1.07092 1.01681 3.12454</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">0.000220 0.000035 0.004269 0.001095</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">-6.406426e-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="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 14 14 15 15 17 17 18 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">16 10 19 20 19 13 19 28 7 8 12 10 11 9 14 10 15 13 22 16 23 16 17 24 18 25 18 26 27 21 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.9693 1.2605 1.4018 1.4935 1.2547 1.4091 1.3922 1.0249 1.4257 1.4853 1.4038 1.5094 1.3968 1.4286 1.4056 1.505 1.4029 1.4295 1.0928 1.4129 1.0933 1.4281 1.4211 1.0955 1.419 1.095 1.4164 1.0958 1.095 1.5246 1.1049 1.1049 1.1051 1.1033 1.1033</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="58">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">19 13 13 19 7 7 8 6 6 10 6 6 9 8 8 10 2 2 7 7 7 13 6 6 16 5 5 11 8 8 17 9 9 18 1 1 12 14 14 18 15 15 17 3 3 4 3 3 3 21 21 29 20 20 20 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">20 19 28 28 8 12 12 10 11 11 9 14 14 10 15 15 7 9 9 13 22 22 16 23 23 11 16 16 17 24 24 18 25 25 12 13 13 18 26 26 17 27 27 4 5 5 21 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">115.2722 127.3973 117.2918 115.3109 108.8506 119.4852 131.6643 108.737 122.6169 128.6461 108.2201 131.7078 120.0721 109.1242 121.6691 129.2066 127.4141 127.5178 105.0681 118.7568 121.6162 119.627 118.1347 122.0351 119.8302 122.6312 119.3901 117.9787 118.4273 121.5074 120.0653 118.2819 120.2126 121.5055 117.3827 119.5895 123.0278 121.2631 119.3812 119.3557 120.2865 120.0751 119.6384 124.7625 107.4663 127.7711 106.6383 108.3158 108.3177 112.5557 112.5556 108.2935 109.6029 110.9996 110.9995 108.3265 108.3264 108.5039</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0002|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="81">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">20 20 19 19 19 19 19 28 28 13 13 28 28 8 8 12 12 7 7 12 12 7 7 8 8 6 6 11 11 6 6 10 10 6 6 14 14 6 6 9 9 8 8 15 15 8 8 10 10 7 7 22 22 6 6 23 23 5 5 11 11 8 8 24 24 9 9 25 25 14 14 26 26 3 3 3 29 29 29 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">19 19 20 20 20 13 13 13 13 19 19 19 19 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">4 5 21 29 30 11 16 11 16 3 4 3 4 10 11 10 11 9 14 9 14 16 23 16 23 2 9 2 9 13 22 13 22 10 15 10 15 17 24 17 24 2 7 2 7 18 25 18 25 5 16 5 16 1 13 1 13 1 12 1 12 18 26 18 26 17 27 17 27 15 27 15 27 31 32 33 31 32 33 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">-0.0488 180.0602 179.9997 -58.6257 58.6242 0.0026 180.001 179.9973 -0.0043 -180.0634 0.0499 -0.0582 180.0551 0.0029 180.0017 180.0016 0.0004 0.0001 -180.0015 180.0016 0.0 -0.0001 180.0005 -180.0017 -0.0011 180.0082 -0.0045 0.0095 -180.0033 -0.0003 179.9995 -180.0017 -0.0019 -0.003 -180.002 -180.0017 -0.0007 180.002 0.0013 0.0003 -180.0005 -180.0081 0.0046 -0.0092 180.0035 0.0006 -180.0001 180.0018 0.0011 -180.0017 -0.0001 -0.0016 -180.0 180.0005 -0.0004 0.0 -180.0009 0.0011 180.002 -180.0004 0.0005 0.0002 -180.0002 180.0009 0.0005 -0.0001 -180.0003 180.0006 0.0004 -0.0003 -180.0001 180.0001 0.0003 -180.0009 -60.382 60.3803 61.3608 -179.0202 -58.258 -61.3604 58.2585</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-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 =    0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.664774"
                                 y3="3.438742"
                                 z3="0.00018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.574877"
                                 y3="-2.831706"
                                 z3="-0.000336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.862006"
                                 y3="-0.038471"
                                 z3="-0.000175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.232211"
                                 y3="-1.644728"
                                 z3="-0.000938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.739085"
                                 y3="0.668141"
                                 z3="-0.000104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.475431"
                                 y3="0.726838"
                                 z3="0.000043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.779901"
                                 y3="-0.52445"
                                 z3="-0.000121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.92692"
                                 y3="0.460365"
                                 z3="0.000072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.127375"
                                 y3="-0.955654"
                                 z3="-0.00006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.796558"
                                 y3="-1.651372"
                                 z3="-0.000183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.590758"
                                 y3="-0.600611"
                                 z3="-0.000179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.772754"
                                 y3="1.917265"
                                 z3="0.000149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.321817"
                                 y3="0.623043"
                                 z3="-0.000068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.007418"
                                 y3="1.323359"
                                 z3="0.000184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.397734"
                                 y3="-1.495758"
                                 z3="-0.000062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.630809"
                                 y3="1.845583"
                                 z3="0.000086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.304806"
                                 y3="0.765774"
                                 z3="0.000182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.499041"
                                 y3="-0.612123"
                                 z3="0.000061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.556059"
                                 y3="-0.477871"
                                 z3="-0.00055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.886443"
                                 y3="-1.105061"
                                 z3="-0.000469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-7.185701"
                                 y3="-0.33317"
                                 z3="0.000071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.11084"
                                 y3="-1.570367"
                                 z3="-0.000324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.280999"
                                 y3="2.881915"
                                 z3="0.000259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.873572"
                                 y3="2.402016"
                                 z3="0.000277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.548502"
                                 y3="-2.576194"
                                 z3="-0.000149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.16612"
                                 y3="1.435276"
                                 z3="0.000265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.508575"
                                 y3="-1.021271"
                                 z3="0.000063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.222678"
                                 y3="1.579932"
                                 z3="0.000299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.729241"
                                 y3="-1.715886"
                                 z3="-0.906265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.728953"
                                 y3="-1.71667"
                                 z3="0.904749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-8.048597"
                                 y3="-1.011312"
                                 z3="-0.000127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.268735"
                                 y3="0.317753"
                                 z3="0.882095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.268977"
                                 y3="0.318573"
                                 z3="-0.881326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                        </bondArray>
                        <formula concise="C16H12BrNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.0800999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H12BrNO3/c1-2-21-16(20)18-14-8-12-11(7-13(14)17)9-5-3-4-6-10(9)15(12)19/h3-8,18H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,17,18,14,15,12,11,8,9,6,7,16,13,10,19,1,5,2,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:33BrO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s2s7s9;s7;s6;s5s11;s8;s9;s1s12s13;s14;s15s17;s3s4s5;s3;s20;s11;s12;s14;s15;s17;s18;s5;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 7.057893 0.000000 4.723696 7.016810 0.000000 5.319636 4.951466 2.288295 0.000000 2.971595 5.555106 2.237430 2.364855 0.000000 4.149134 3.559933 6.383479 5.271264 4.214925 0.000000 4.656536 2.440372 5.662799 4.165581 3.715580 1.431602 0.000000 5.473060 3.558898 7.804883 6.508941 5.669813 1.475747 2.362107 0.000000 6.501954 2.435122 8.041855 6.396808 6.087041 2.357901 2.386749 1.430137 0.000000 6.155492 1.200971 6.851126 5.028773 5.094330 2.399793 1.517743 2.395235 1.501698 0.000000 4.179699 3.109302 4.308081 2.840327 2.495003 2.455862 1.372773 3.674198 3.735046 2.608328 0.000000 2.873401 4.816236 5.964514 5.359808 3.727375 1.382343 2.441725 2.600575 3.714553 3.712593 2.863366 0.000000 2.836508 4.508451 3.601463 2.965197 1.417985 2.799173 2.394569 4.251850 4.720974 3.859693 1.425404 2.462161 0.000000 6.053809 4.814750 8.973364 7.824434 6.778246 2.601306 3.719041 1.382836 2.443026 3.706336 4.984464 3.288735 5.375052 0.000000 7.816860 3.123024 9.373712 7.631399 7.457657 3.671483 3.745952 2.447389 1.380407 2.605827 5.068169 4.978876 6.099392 2.846009 0.000000 1.899273 5.171275 4.631705 4.353110 2.414787 2.384919 2.758108 3.817887 4.687310 4.256854 2.446522 1.405392 1.404313 4.667533 6.037450 0.000000 7.464570 5.182107 10.198572 8.870805 8.044483 3.829573 4.705257 2.397419 2.775702 4.260329 6.051833 4.676048 6.628160 1.412132 2.436659 6.033035 0.000000 8.229809 4.508393 10.376915 8.792101 8.337014 4.240549 4.719954 2.786761 2.396417 3.845571 6.089810 5.360559 6.931792 2.443569 1.411980 6.604194 1.391520 0.000000 4.349347 5.645090 1.377886 1.210964 1.407405 5.173704 4.336210 6.550519 6.700490 5.479746 2.967840 4.947252 2.490753 7.774999 8.018661 3.735710 8.947714 9.056095 0.000000 6.202309 7.658498 1.478880 2.708540 3.612493 7.586372 6.691581 8.951309 9.015056 7.702400 5.319657 7.312958 4.880794 10.187527 10.291596 6.027270 11.346545 11.396150 2.413308 0.000000 6.686401 9.109907 2.342308 4.165365 4.557962 8.725756 7.967898 10.143707 10.331845 9.078471 6.600363 8.270518 5.941336 11.315034 11.641631 6.907501 12.538758 12.687809 3.632525 1.511254 0.000000 5.039644 2.967162 4.051907 2.122674 2.768050 3.459183 2.160751 4.519666 4.282562 2.908526 1.100414 3.963774 2.203533 5.879644 5.509079 3.449514 6.827743 6.678979 2.678179 4.798218 6.199564 0.000000 2.997938 5.721174 6.801850 6.392149 4.589321 2.163830 3.443025 2.927962 4.258643 4.562509 3.953664 1.090350 3.446325 3.140455 5.373831 2.174625 4.546325 5.477242 5.889422 8.201720 9.056588 5.054078 0.000000 5.634543 5.716279 9.070077 8.177303 6.836195 2.925287 4.258521 2.160129 3.439587 4.554552 5.380150 3.138480 5.491522 1.086929 3.932860 4.538619 2.173872 3.424498 7.968260 10.370992 11.392487 6.373711 2.636615 0.000000 8.647789 2.984582 9.746676 7.836270 7.977132 4.511517 4.290921 3.442415 2.155401 2.903186 5.505899 5.869195 6.685489 3.936913 1.090905 6.810094 3.426477 2.181994 8.371790 10.538136 11.946660 5.748029 6.361409 5.023754 0.000000 8.083117 6.267906 11.126163 9.890149 8.938186 4.743885 5.731656 3.382731 3.866590 5.349810 7.056928 5.414860 7.531861 2.161601 3.423178 6.809302 1.090915 2.153332 9.908627 12.317369 13.468427 7.873248 5.094818 2.488044 4.325342 0.000000 9.311034 5.255383 11.412975 9.760718 9.400709 5.328079 5.750177 3.876016 3.381837 4.753960 7.111785 6.444737 8.001175 3.428276 2.163513 7.693481 2.154667 1.089294 10.079293 12.395301 13.711553 7.639175 6.523987 4.319969 2.501934 2.480302 0.000000 2.425333 6.517598 2.303611 3.224674 1.032097 4.774934 4.522064 6.250679 6.837570 5.969427 3.417861 4.009647 2.128123 7.234647 8.217697 2.605447 8.566262 8.992969 2.084633 3.782173 4.400626 3.792657 4.688098 7.143710 8.812753 9.389912 10.072911 0.000000 6.626592 7.444186 2.094473 2.657036 3.930108 7.661305 6.679038 8.971435 8.935256 7.580422 5.335620 7.503153 5.071210 10.240175 10.169822 6.284866 11.345945 11.318747 2.660023 1.103760 2.203321 4.708666 8.432380 10.487753 10.353414 12.339013 12.290975 4.238765 0.000000 6.626769 7.443683 2.094478 2.656909 3.930063 7.661095 6.678724 8.971179 8.934896 7.580005 5.335310 7.503065 5.071075 10.239968 10.169428 6.284834 11.345687 11.318407 2.660011 1.103761 2.203322 4.708241 8.432349 10.487618 10.352956 12.338785 12.290611 4.238753 1.811014 0.000000 7.781785 9.794135 3.331784 4.857859 5.568795 9.681336 8.841912 11.073744 11.176111 9.865939 7.469139 9.294773 6.922477 12.279991 12.455755 7.948926 13.471132 13.553518 4.524097 2.164186 1.097482 6.960245 10.109331 12.401166 12.693926 14.423729 14.557175 5.477594 2.587841 2.587871 0.000000 6.474776 9.429064 2.587980 4.574342 4.628042 8.798057 8.140525 10.234729 10.510893 9.318552 6.798322 8.246321 6.019738 11.355203 11.839490 6.868352 12.612392 12.831943 3.898210 2.171186 1.099346 6.501025 8.969421 11.369818 12.198376 13.510063 13.870301 4.329115 3.115118 2.551533 1.775645 0.000000 6.474535 9.429430 2.587937 4.574398 4.628031 8.798191 8.140740 10.234905 10.511157 9.318853 6.798524 8.246348 6.019803 11.355340 11.839788 6.868327 12.612576 12.832199 3.898185 2.171185 1.099347 6.501301 8.969393 11.369888 12.198728 13.510221 13.870579 4.329067 2.551555 3.115117 1.775644 1.763421 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4120361 0.1303645 0.0991569</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-9.99265 -9.98013 -9.97474 -9.96204 -9.93246 -9.92960 -9.92919 -9.92206 -9.92180 -9.91986 -9.91962 -9.91906 -9.91661 -9.91599 -9.89669 -1.04091 -0.99063 -0.95690 -0.88920 -0.82909 -0.80686 -0.77975 -0.73737 -0.71710 -0.70698 -0.69351 -0.67006 -0.62229 -0.60628 -0.57904 -0.56414 -0.54478 -0.53250 -0.52588 -0.50148 -0.48431 -0.46479 -0.45286 -0.44539 -0.43262 -0.41716 -0.41081 -0.41049 -0.40682 -0.40246 -0.39828 -0.39533 -0.37838 -0.37083 -0.36659 -0.36245 -0.35278 -0.34124 -0.33959 -0.32771 -0.32677 -0.31846 -0.31474 -0.30375 -0.29670 -0.28180 -0.26535 -0.24925 -0.24601 -0.24499 -0.24050 -0.21105 -0.19856</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="162">-0.11589 -0.07530 -0.04916 -0.04425 -0.02626 -0.00013 0.01928 0.02558 0.04310 0.04333 0.05545 0.08257 0.08761 0.09116 0.10356 0.10817 0.11218 0.11678 0.12574 0.13067 0.14081 0.14421 0.15613 0.15872 0.15928 0.16755 0.17924 0.18604 0.19055 0.19677 0.19756 0.20681 0.20876 0.23857 0.23878 0.24164 0.24808 0.24815 0.25933 0.26619 0.26895 0.27072 0.27887 0.28017 0.28662 0.28815 0.29780 0.30476 0.30587 0.31236 0.31630 0.32406 0.33339 0.33346 0.34787 0.35054 0.35388 0.36132 0.36745 0.36863 0.37203 0.38211 0.38531 0.39315 0.39959 0.40079 0.41036 0.41762 0.42339 0.43199 0.43860 0.44680 0.44758 0.45947 0.46848 0.47227 0.47679 0.48507 0.50071 0.52015 0.53015 0.53082 0.53276 0.55412 0.55600 0.56530 0.58865 0.59490 0.60672 0.61805 0.64307 0.64935 0.65547 0.68562 0.71835 0.72543 0.73834 0.74660 0.78305 0.78792 0.79166 0.79440 0.81851 0.82036 0.83293 0.85287 0.85850 0.87873 0.88765 0.91892 0.92700 0.93621 0.95707 0.96600 0.98916 1.00386 1.00778 1.02232 1.04715 1.05799 1.07621 1.08767 1.09770 1.12011 1.13056 1.15616 1.16091 1.17649 1.19147 1.22163 1.23892 1.24542 1.27523 1.29365 1.36241 1.39144 1.45694 1.46724 1.67952 1.71105 1.73422 8.57477 22.23889 22.39169 22.43393 22.48756 22.50087 22.57406 22.59799 22.60309 22.62088 22.63291 22.67551 22.70467 22.72978 22.75362 22.79509 22.82180 31.49688 41.51063 41.53532 41.55437</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="235">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235</array>
                     <array dataType="xsd:string"
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                        <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">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>
                        <scalar dataType="xsd:string" dictRef="x:label">33  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="235">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="235">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  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|33  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="235">1.21296 0.79785 1.24837 1.07028 1.36018 0.41174 0.26020 0.54500 0.01743 0.01170 0.01898 1.13244 0.85919 0.97644 0.83799 1.34029 1.11094 0.95395 0.37809 0.18686 0.32889 1.13234 0.85934 0.94779 0.88499 0.98948 1.16705 1.28355 0.16278 0.38350 0.47840 1.13243 0.85925 0.97118 0.83595 1.28550 1.07310 1.06287 0.41294 0.20960 0.39032 1.15909 0.83116 0.81843 0.75743 0.96038 0.98567 1.18194 0.14285 0.18817 0.48293 1.17429 0.81371 0.75287 0.43543 0.91435 0.93104 0.78553 -0.09287 -0.22871 0.21732 1.17431 0.81363 0.74795 0.49254 0.93718 0.90663 0.78103 -0.11212 -0.22031 0.23716 1.17432 0.81369 0.75584 0.42907 0.92165 0.93169 0.76635 -0.10562 -0.18264 0.21358 1.17430 0.81370 0.75096 0.45502 0.92759 0.91361 0.78956 -0.03034 -0.24408 0.23425 1.17452 0.81359 0.79164 0.30458 0.93361 0.88845 0.69191 0.42097 0.11835 0.16124 1.17429 0.81387 0.74710 0.62819 0.94360 0.94676 0.75315 0.09174 0.23275 0.20570 1.17429 0.81395 0.74823 0.53895 0.90579 0.95977 0.78252 0.12359 0.13634 0.21302 1.17434 0.81399 0.76235 0.26925 0.82124 0.94384 0.82324 -0.08019 -0.45867 0.18118 1.17432 0.81401 0.74960 0.54650 0.92210 0.95079 0.76886 0.03817 0.20338 0.23770 1.17436 0.81395 0.75427 0.57336 0.92881 0.96377 0.73354 0.06024 0.21158 0.21275 1.17438 0.81388 0.73230 0.78245 0.91051 0.80683 0.86240 0.29123 -0.05725 0.29626 1.17441 0.81408 0.75904 0.51424 0.93450 0.93441 0.74062 0.09033 0.02823 0.23512 1.17438 0.81413 0.75536 0.51641 0.94154 0.91990 0.76040 0.13441 -0.02462 0.24269 1.17442 0.81425 0.80026 0.11705 0.83375 0.87867 0.79555 0.08421 0.09936 0.14716 1.17444 0.81419 0.75323 0.59999 0.78344 0.81556 0.98223 0.02145 0.07424 0.20359 1.17419 0.81434 0.72695 0.67597 0.88246 0.91244 0.93852 0.13906 0.19078 0.22707 0.49653 0.15575 0.51406 0.22274 0.51955 0.23017 0.51481 0.20589 0.51768 0.24814 0.51785 0.24327 0.47581 0.19381 0.51369 0.25411 0.51369 0.25411 0.51042 0.27407 0.51005 0.25681 0.51005 0.25681</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6517 3.5689 0.0011</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6279</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.6065 -134.9766 -132.8504</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.3139 0.0001 -0.0018</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">29.5380 -15.8321 -13.7059 5.3139 0.0001 -0.0018</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">29.5467 -39.2412 0.0273 37.8483 -48.0155 0.0086 10.1510 -36.4619 0.0231 0.0049</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8108.2284 -2348.4953 -156.9834 322.1316 -0.0552 150.5933 -0.1272 -0.1490 -0.1093 -1914.1081 -1764.5129 -421.0657 -0.0220 -0.0600 49.7013</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="-1.639464"
                                 y3="3.535527"
                                 z3="-0.000236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.615993"
                                 y3="-2.87116"
                                 z3="-0.001219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.910613"
                                 y3="-0.012925"
                                 z3="-0.000978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.277684"
                                 y3="-1.709473"
                                 z3="-0.00149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.745034"
                                 y3="0.607521"
                                 z3="-0.001522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.514575"
                                 y3="0.732816"
                                 z3="-0.000061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.824537"
                                 y3="-0.514761"
                                 z3="-0.000663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.97687"
                                 y3="0.472432"
                                 z3="0.000298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.178745"
                                 y3="-0.941838"
                                 z3="-0.00009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.840715"
                                 y3="-1.630904"
                                 z3="-0.000637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.569383"
                                 y3="-0.604164"
                                 z3="-0.001146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.779677"
                                 y3="1.928886"
                                 z3="0.000068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.335934"
                                 y3="0.602489"
                                 z3="-0.001027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.081546"
                                 y3="1.341592"
                                 z3="0.000878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.464802"
                                 y3="-1.502248"
                                 z3="0.000078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.630649"
                                 y3="1.844281"
                                 z3="-0.000412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.386015"
                                 y3="0.777719"
                                 z3="0.001059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.580348"
                                 y3="-0.625263"
                                 z3="0.000663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.594516"
                                 y3="-0.495476"
                                 z3="-0.002128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.974174"
                                 y3="-1.061453"
                                 z3="-0.000001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-7.310601"
                                 y3="-0.327671"
                                 z3="0.001166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.081501"
                                 y3="-1.569494"
                                 z3="-0.001612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.265759"
                                 y3="2.908214"
                                 z3="0.000514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.953958"
                                 y3="2.429622"
                                 z3="0.001177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.591929"
                                 y3="-2.589827"
                                 z3="-0.000225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.258368"
                                 y3="1.440875"
                                 z3="0.001507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.597424"
                                 y3="-1.031083"
                                 z3="0.000814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.211707"
                                 y3="1.519983"
                                 z3="-0.001349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.838841"
                                 y3="-1.694128"
                                 z3="-0.89564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.837266"
                                 y3="-1.694105"
                                 z3="0.895414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-8.136659"
                                 y3="-1.06179"
                                 z3="0.001907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.411378"
                                 y3="0.308867"
                                 z3="0.896681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.412959"
                                 y3="0.308837"
                                 z3="-0.89419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                        </bondArray>
                        <formula concise="C16H12BrNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.0800999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H12BrNO3/c1-2-21-16(20)18-14-8-12-11(7-13(14)17)9-5-3-4-6-10(9)15(12)19/h3-8,18H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,17,18,14,15,12,11,8,9,6,7,16,13,10,19,1,5,2,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:33BrO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s2s7s9;s7;s6;s5s11;s8;s9;s1s12s13;s14;s15s17;s3s4s5;s3;s20;s11;s12;s14;s15;s17;s18;s5;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 7.186351 0.000000 4.826171 7.125033 0.000000 5.494887 5.029671 2.354725 0.000000 3.129777 5.578511 2.252707 2.377431 0.000000 4.219378 3.605403 6.468321 5.378710 4.261452 0.000000 4.740900 2.485763 5.757064 4.272651 3.741838 1.425694 0.000000 5.540134 3.609931 7.902403 6.624210 5.723499 1.485297 2.367930 0.000000 6.577380 2.482837 8.142518 6.501902 6.123045 2.360916 2.392633 1.428606 0.000000 6.229258 1.260450 6.942498 5.119001 5.102905 2.386114 1.509435 2.390581 1.505037 0.000000 4.275758 3.148832 4.381306 2.925167 2.490309 2.475964 1.396784 3.706072 3.763308 2.619688 0.000000 2.904055 4.872358 6.012489 5.449755 3.764252 1.403802 2.444059 2.636080 3.741201 3.714554 2.869896 0.000000 2.948701 4.558521 3.627268 3.019199 1.409110 2.853487 2.432258 4.314765 4.771506 3.883187 1.429549 2.497025 0.000000 6.127259 4.881213 9.093605 7.966635 6.865935 2.638172 3.748888 1.405613 2.455423 3.722508 5.041539 3.353693 5.467665 0.000000 7.914621 3.160639 9.492971 7.745258 7.512181 3.701263 3.771825 2.472509 1.402855 2.627239 5.113665 5.035159 6.170774 2.869549 0.000000 1.969269 5.223293 4.665545 4.431248 2.449531 2.416059 2.771759 3.859555 4.719528 4.264335 2.449211 1.412861 1.428101 4.738933 6.096136 0.000000 7.547374 5.246655 10.326939 9.013645 8.132830 3.871700 4.741054 2.428411 2.798021 4.286097 6.113621 4.748003 6.724232 1.421123 2.459041 6.110466 0.000000 8.332938 4.556333 10.508817 8.924138 8.416160 4.286594 4.757095 2.825426 2.422379 3.872490 6.149768 5.437842 7.024410 2.472837 1.418995 6.683946 1.416377 0.000000 4.480091 5.726542 1.401773 1.254660 1.392201 5.254666 4.419095 6.642286 6.787953 5.552561 3.027085 5.001109 2.511319 7.892830 8.121958 3.776105 9.070334 9.175783 0.000000 6.318380 7.802927 1.493510 2.773263 3.634944 7.700699 6.820655 9.081519 9.153700 7.835608 5.424102 7.386245 4.927674 10.338865 10.448278 6.082478 11.508103 11.562752 2.446039 0.000000 6.861930 9.281886 2.420539 4.263074 4.660364 8.888665 8.137289 10.318538 10.507310 9.243646 6.746886 8.399085 6.046639 11.513794 11.833839 7.024182 12.744643 12.894383 3.719873 1.524623 0.000000 5.135422 2.995131 4.133402 2.200639 2.739843 3.469906 2.178404 4.543110 4.306234 2.922861 1.092762 3.962657 2.186835 5.927182 5.546711 3.443418 6.880275 6.728433 2.732903 4.918979 6.351678 0.000000 2.972178 5.789977 6.832323 6.478110 4.623814 2.189581 3.451295 2.976731 4.299118 4.575387 3.962896 1.093325 3.476374 3.222260 5.448490 2.174470 4.638481 5.576839 5.933581 8.256808 9.166510 5.055641 0.000000 5.701701 5.793478 9.194926 8.332392 6.942374 2.971488 4.296822 2.187531 3.459437 4.577519 5.446510 3.213534 5.596550 1.095486 3.964917 4.621823 2.186223 3.460848 8.095410 10.524039 11.597109 6.430302 2.730469 0.000000 8.737861 2.989205 9.845747 7.918702 8.003379 4.528804 4.301063 3.462058 2.170935 2.913540 5.530100 5.912025 6.732788 3.964410 1.094984 6.851032 3.459905 2.199201 8.450100 10.676069 12.115592 5.764451 6.425874 5.059830 0.000000 8.170882 6.336032 11.263200 10.042956 9.041888 4.796344 5.775036 3.421419 3.893764 5.380659 7.127438 5.500383 7.640439 2.179084 3.446571 6.900818 1.095799 2.174543 10.041354 12.485861 13.683737 7.933222 5.203770 2.507573 4.361603 0.000000 9.418081 5.310419 11.552990 9.898382 9.485070 5.380213 5.795931 3.920327 3.419844 4.794379 7.179511 6.527450 8.099798 3.458211 2.184050 7.778995 2.176988 1.095049 10.206004 12.571634 13.925801 7.697778 6.629080 4.354813 2.540018 2.495102 0.000000 2.556240 6.526011 2.288251 3.230130 1.024876 4.791385 4.520116 6.276611 6.848243 5.954415 3.390262 4.012274 2.088138 7.295435 8.250010 2.601351 8.629703 9.049990 2.051492 3.780878 4.496083 3.752685 4.687738 7.223171 8.819709 9.470405 10.135432 0.000000 6.766521 7.599996 2.118600 2.712797 3.958368 7.795181 6.825869 9.122140 9.093118 7.731791 5.454844 7.598243 5.133318 10.413137 10.344282 6.359798 11.528724 11.504073 2.696688 1.104881 2.199442 4.842220 8.512343 10.663419 10.507379 12.528989 12.486150 4.246422 0.000000 6.765558 7.598716 2.118624 2.712220 3.957762 7.793677 6.824473 9.120533 9.091551 7.730349 5.453658 7.596818 5.132246 10.411460 10.342681 6.358580 11.527004 11.502388 2.696706 1.104881 2.199440 4.841228 8.510884 10.661747 10.505837 12.527232 12.484448 4.245952 1.791055 0.000000 7.959200 9.919075 3.392270 4.901953 5.644132 9.816666 8.977877 11.218929 11.316040 9.993592 7.581101 9.404530 7.001407 12.452340 12.609156 8.048940 13.647216 13.723951 4.577312 2.162486 1.105126 7.073403 10.206194 12.584632 12.819979 14.610959 14.734115 5.560640 2.546647 2.546642 0.000000 6.673140 9.613128 2.676410 4.686986 4.761379 8.980898 8.325496 10.428133 10.701363 9.495742 6.960791 8.397723 6.148424 11.573949 12.046895 7.010033 12.837259 13.056049 4.002907 2.178847 1.103305 6.663521 9.102331 11.596137 12.380883 13.745717 14.101226 4.462119 3.114045 2.547494 1.790350 0.000000 6.674123 9.614143 2.676395 4.687322 4.761889 8.982209 8.326646 10.429545 10.702700 9.496921 6.961726 8.399019 6.149326 11.575464 12.048275 7.011145 12.838810 13.057539 4.002899 2.178846 1.103306 6.664246 9.103702 11.597681 12.382195 13.747325 14.102739 4.462573 2.547493 3.114044 1.790349 1.790872 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3955539 0.1268177 0.0961479</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= 224 224 224 224 224 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 11175 NPrTT= 57415 LenC2= 9253 LenP2D= 29713.</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= 235 RedAO= T EigKep= 1.98D-04 NBF= 235</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235</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= 224 224 224 224 224 MxSgAt= 33 MxSgA2= 33.</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">-909.210700771308</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-908.620875622497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.589825148811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.131662772110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.510787149613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.355925152112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.224262380003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.559926968170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.204001816057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.575151038762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015224070593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.580106693219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004955654456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.581512794702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001406101484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.581563882439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051087736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.581571346593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007464154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.581571922007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000575414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.581572003038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.581572009932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.581572011585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.581572011753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.581572011790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.581572011783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-909.581572012</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.973602834311e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.070692374273e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.786584076024e+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=391249436.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      187111 IEndB=      187111 NGot=   402653184 MDV=    17975759</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    17975759 LenY=    17920093</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=  27730 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.56390544e-01 1.40412726e+00 4.35012320e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006992747 0.026879904 0.000002823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015608059 -0.087586986 -0.000009450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006220516 0.011220816 -0.000003589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020249878 -0.061102868 -0.000033312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001569416 -0.016595095 -0.000006683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005683160 -0.017061362 -0.000001330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020103121 0.006567220 0.000004083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012001385 -0.011028365 -0.000002764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009775977 0.009483757 0.000002383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010348382 0.083506629 0.000005691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015307069 -0.008728344 -0.000001009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001387499 0.011470301 0.000000799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020935700 -0.005506463 -0.000004302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006406074 0.007766379 0.000002027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009561459 -0.009352328 -0.000000003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009902685 -0.004492871 0.000000318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004529305 0.015008935 0.000000294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008159113 -0.013706725 -0.000000585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005863153 0.063214572 0.000050230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001690614 0.004639618 0.000000978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010647913 0.000490711 0.000001216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001746643 0.006040722 0.000000562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000010638 0.002686806 0.000000784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000236475 0.005778915 0.000000472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000283955 -0.003023985 -0.000000782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003186093 0.001458791 0.000000672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004166014 -0.000663726 -0.000000019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004342459 -0.007387082 -0.000006365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002662993 -0.003074266 0.001229165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002662407 -0.003072549 -0.001231446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003692026 -0.003728430 -0.000000937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001322635 -0.000052634 0.003705450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001321465 -0.000049999 -0.003705369</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.087586986</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016770040</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">-909.597552219790</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.597563997189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011777399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.597563867209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000129980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.597564053965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000186756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.597564065175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.597564071538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.597564071710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.597564071758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.597564071785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-909.597564072</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.964173138655e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.033322868228e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.768414790561e+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=391249436.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      187111 IEndB=      187111 NGot=   402653184 MDV=    17975759</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    17975759 LenY=    17920093</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=  27730 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="235">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235</array>
                     <array dataType="xsd:string" dictRef="x:label" size="235">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="235">-18.811675 -18.765417 -18.763927 -14.061722 -10.062954 -9.996169 -9.988876 -9.985668 -9.963771 -9.939857 -9.937954 -9.936581 -9.928744 -9.928570 -9.928159 -9.926677 -9.925813 -9.923438 -9.923309 -9.901235 -1.022688 -0.956304 -0.941436 -0.893449 -0.828747 -0.801008 -0.774002 -0.738702 -0.715716 -0.704983 -0.692664 -0.673207 -0.624835 -0.609827 -0.579169 -0.566735 -0.548028 -0.535440 -0.527603 -0.501168 -0.484515 -0.465309 -0.446432 -0.445437 -0.433492 -0.417030 -0.410368 -0.409064 -0.405747 -0.402531 -0.394274 -0.392765 -0.374525 -0.368045 -0.362676 -0.360474 -0.355648 -0.340481 -0.333804 -0.329436 -0.328125 -0.317798 -0.315774 -0.302076 -0.295459 -0.282310 -0.262424 -0.250744 -0.246041 -0.242310 -0.241906 -0.211426 -0.203077 -0.125105 -0.081160 -0.069419 -0.051287 -0.036514 -0.008385 0.010990 0.023187 0.040777 0.042959 0.050270 0.077630 0.083966 0.087555 0.098161 0.101379 0.107617 0.114385 0.116043 0.126030 0.131934 0.140154 0.152375 0.155594 0.157925 0.160086 0.172347 0.179917 0.184134 0.188523 0.190466 0.198639 0.202708 0.226790 0.237053 0.238125 0.242797 0.248110 0.256611 0.260756 0.264814 0.265117 0.273180 0.277664 0.279134 0.288986 0.294843 0.296757 0.304604 0.306055 0.308023 0.317073 0.329284 0.331362 0.344286 0.346143 0.347106 0.352138 0.357952 0.364900 0.367075 0.374437 0.382123 0.383876 0.386764 0.397129 0.401610 0.402219 0.416091 0.430868 0.431950 0.439673 0.445491 0.451789 0.458812 0.469282 0.470994 0.480047 0.496305 0.514034 0.515691 0.521204 0.530394 0.532591 0.535385 0.558313 0.581184 0.587038 0.590958 0.605872 0.626427 0.633576 0.636625 0.672778 0.703946 0.720653 0.734305 0.736535 0.773120 0.779078 0.779802 0.791572 0.812026 0.817676 0.824222 0.842605 0.857065 0.874063 0.881214 0.909733 0.921731 0.930189 0.949655 0.954751 0.981728 0.997902 0.999085 1.011924 1.038357 1.059154 1.069314 1.074673 1.090326 1.114030 1.125567 1.149590 1.162977 1.176971 1.189393 1.217375 1.233961 1.240345 1.267503 1.282039 1.351654 1.383769 1.447904 1.459665 1.674522 1.705078 1.722109 8.116537 22.232321 22.372904 22.429039 22.484564 22.492328 22.564100 22.587065 22.594355 22.611312 22.619592 22.665431 22.691558 22.718441 22.730640 22.776172 22.802717 31.486011 41.503673 41.527990 41.548815</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.964173138655D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2370.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T07:20:13.000+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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">Br O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.045321 -0.105090 -0.289231 -0.233152 -0.508052 0.297036 0.241996 0.282060 0.215424 -0.298861 -0.537154 -0.396466 0.749437 -0.405417 -0.426644 -0.612994 -0.224975 -0.234579 0.255315 -0.222351 -0.681779 0.347721 0.263205 0.250288 0.279296 0.234182 0.238887 0.330386 0.232201 0.232205 0.215510 0.233137 0.233138</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">33  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="235">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="235">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  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|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="235">1.21500 0.79032 1.26152 1.03732 1.35992 0.44059 0.26251 0.55396 0.01878 0.01140 0.01973 1.13255 0.85910 0.98065 0.86339 1.34076 1.07071 0.94592 0.39675 0.21233 0.34230 1.13238 0.85932 0.94889 0.89579 0.97382 1.16167 1.28422 0.17486 0.39263 0.48092 1.13252 0.85918 0.97458 0.85707 1.27916 1.04267 1.06157 0.42706 0.22430 0.40233 1.15906 0.83118 0.81971 0.74305 0.96623 0.99526 1.18037 0.12941 0.17589 0.47226 1.17431 0.81373 0.75213 0.45549 0.90872 0.92588 0.78243 -0.10318 -0.21745 0.21874 1.17432 0.81368 0.74775 0.49609 0.92981 0.90582 0.78304 -0.11759 -0.23347 0.23740 1.17435 0.81373 0.75417 0.45106 0.91255 0.92745 0.76557 -0.11143 -0.18393 0.21576 1.17432 0.81374 0.74979 0.47292 0.91937 0.91012 0.78832 -0.03086 -0.25101 0.23578 1.17460 0.81362 0.78916 0.35116 0.92442 0.87186 0.67955 0.42898 0.10394 0.17702 1.17432 0.81388 0.74847 0.62851 0.93265 0.94697 0.74939 0.11635 0.22911 0.20679 1.17433 0.81397 0.74936 0.54888 0.89764 0.95519 0.77773 0.10553 0.13573 0.21804 1.17435 0.81404 0.76154 0.28947 0.82232 0.93492 0.82287 -0.07361 -0.42888 0.18682 1.17436 0.81403 0.74959 0.55880 0.91245 0.94421 0.76324 0.03716 0.20052 0.24089 1.17439 0.81398 0.75473 0.58139 0.91809 0.96102 0.72869 0.06360 0.20630 0.21403 1.17448 0.81389 0.73516 0.77880 0.89716 0.77861 0.85222 0.27717 -0.03573 0.28951 1.17445 0.81411 0.75936 0.52593 0.92972 0.92500 0.73538 0.08604 0.02891 0.23889 1.17441 0.81415 0.75550 0.52987 0.93772 0.91012 0.75459 0.12914 -0.01966 0.24613 1.17449 0.81429 0.80040 0.14070 0.81933 0.86610 0.78809 0.08666 0.09153 0.15641 1.17445 0.81422 0.75128 0.60182 0.77435 0.81567 0.98191 0.01852 0.08400 0.19840 1.17421 0.81436 0.72605 0.68301 0.87182 0.91296 0.93677 0.13345 0.18934 0.22973 0.49978 0.14959 0.51198 0.22363 0.51543 0.23797 0.51218 0.20699 0.51511 0.25308 0.51480 0.24810 0.48096 0.18207 0.51313 0.25458 0.51313 0.25457 0.50695 0.27788 0.50860 0.26037 0.50860 0.26038</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">Br O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.028936 -0.144486 -0.304500 -0.260444 -0.472418 0.289220 0.263151 0.280728 0.217511 -0.314329 -0.546433 -0.376391 0.696166 -0.395251 -0.416211 -0.561272 -0.217778 -0.231985 0.261978 -0.214620 -0.671702 0.350631 0.264389 0.246595 0.280823 0.231815 0.237095 0.336975 0.232282 0.232306 0.215169 0.231025 0.231024</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.75304617e-01 1.52913404e+00 9.51393712e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4456 3.8867 0.0024</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9121</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.6954 -136.7550 -133.6003</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.9319 0.0027 -0.0046</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">32.3215 -17.7381 -14.5834 5.9319 0.0027 -0.0046</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">21.9898 -38.7966 0.1141 38.7847 -51.0916 0.0998 7.8327 -37.4170 0.0722 0.0198</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8145.1873 -2427.6668 -158.6805 359.0480 -0.3673 153.6050 -0.1491 -0.4521 -0.1028 -1981.4371 -1819.0550 -436.8631 -0.0354 -0.1147 48.7926</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">-909.5975641</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.474E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.164E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">24.0302213,-13.1878472,-10.8423741,4.4102255,0.0020401,-0.0034208</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H12Br1N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1753046 1.529134 0.0009514</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="-1.63946367"
                        y3="3.53552661"
                        z3="-0.00023598">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000021785 -0.000045290 -0.000000205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000009325 -0.000023448 0.000009997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000041393 -0.000032023 -0.000064827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000048513 -0.000025791 -0.000095119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000157073 0.000044836 -0.000059580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000003411 -0.000046736 -0.000000285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000041888 0.000104324 0.000013125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000009647 -0.000037860 -0.000001033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000013675 0.000098050 0.000011168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000317 -0.000044791 -0.000031050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000005300 -0.000022976 0.000000437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000002117 -0.000023036 0.000001214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000016604 0.000023893 -0.000017955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000002601 -0.000009077 -0.000001022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000011619 -0.000003003 0.000001445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000034649 -0.000010020 -0.000000971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000508 0.000008750 -0.000000111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005804 -0.000006214 -0.000000778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000128391 0.000012388 0.000247841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000040050 0.000015519 -0.000013932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000039895 -0.000006135 -0.000001527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003599 0.000033813 0.000000538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001108 0.000027003 0.000000482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003878 0.000013732 0.000000182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000018194 -0.000004744 0.000000027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005193 0.000011851 0.000000235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002087 -0.000014352 -0.000000158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000009109 -0.000022016 -0.000001273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000006308 -0.000011944 -0.000001781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002507 -0.000007439 0.000003974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000006383 -0.000004890 0.000000497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000004031 0.000003992 0.000010737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000003731 0.000003633 -0.000010292</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.61599271"
                        y3="-2.87116033"
                        z3="-0.00121937"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.91061325"
                        y3="-0.01292531"
                        z3="-0.00097811"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.27768373"
                        y3="-1.70947258"
                        z3="-0.00148953"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.7450342"
                        y3="0.60752148"
                        z3="-0.00152164"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.51457529"
                        y3="0.73281591"
                        z3="-0.00006125"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.82453663"
                        y3="-0.51476122"
                        z3="-0.00066295"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.97687025"
                        y3="0.47243246"
                        z3="0.00029785"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.17874486"
                        y3="-0.94183819"
                        z3="-0.00008977"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.84071464"
                        y3="-1.6309044"
                        z3="-0.0006372"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.56938297"
                        y3="-0.60416361"
                        z3="-0.00114628"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.77967659"
                        y3="1.92888576"
                        z3="0.00006751"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.33593356"
                        y3="0.60248911"
                        z3="-0.00102673"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.08154633"
                        y3="1.34159174"
                        z3="0.0008784"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.46480175"
                        y3="-1.50224782"
                        z3="0.00007837"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.63064911"
                        y3="1.844281"
                        z3="-0.00041226"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.3860147"
                        y3="0.77771927"
                        z3="0.0010594"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.58034822"
                        y3="-0.62526308"
                        z3="0.00066322"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.59451599"
                        y3="-0.49547563"
                        z3="-0.00212757"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.97417367"
                        y3="-1.06145288"
                        z3="-0.00000118"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-7.31060069"
                        y3="-0.32767053"
                        z3="0.00116646"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.08150098"
                        y3="-1.56949426"
                        z3="-0.00161241"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.26575932"
                        y3="2.90821354"
                        z3="0.00051385"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.95395793"
                        y3="2.42962228"
                        z3="0.00117684"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.59192933"
                        y3="-2.58982683"
                        z3="-0.00022489"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.25836757"
                        y3="1.44087518"
                        z3="0.00150704"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.59742395"
                        y3="-1.03108286"
                        z3="0.00081376"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.21170661"
                        y3="1.51998334"
                        z3="-0.00134862"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.83884064"
                        y3="-1.69412781"
                        z3="-0.89563988"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.83726642"
                        y3="-1.69410468"
                        z3="0.89541441"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-8.13665882"
                        y3="-1.06178991"
                        z3="0.00190668"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.41137822"
                        y3="0.30886692"
                        z3="0.89668126"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.41295852"
                        y3="0.30883736"
                        z3="-0.89419041"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.0800999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H12BrNO3/c1-2-21-16(20)18-14-8-12-11(7-13(14)17)9-5-3-4-6-10(9)15(12)19/h3-8,18H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,17,18,14,15,12,11,8,9,6,7,16,13,10,19,1,5,2,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:33BrO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s2s7s9;s7;s6;s5s11;s8;s9;s1s12s13;s14;s15s17;s3s4s5;s3;s20;s11;s12;s14;s15;s17;s18;s5;s20;s20;s21;s21;s21;/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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259243</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H12BrNO3)]</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="-1.63946"
                        y3="3.53553"
                        z3="-0.00024"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.61599"
                        y3="-2.87116"
                        z3="-0.00122"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.91061"
                        y3="-0.01293"
                        z3="-0.00098"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.27768"
                        y3="-1.70947"
                        z3="-0.00149"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.74503"
                        y3="0.60752"
                        z3="-0.00152"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.51458"
                        y3="0.73282"
                        z3="-0.00006"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.82454"
                        y3="-0.51476"
                        z3="-0.00066"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.97687"
                        y3="0.47243"
                        z3="0.0003"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.17875"
                        y3="-0.94184"
                        z3="-0.00009"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.84072"
                        y3="-1.6309"
                        z3="-0.00064"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.56938"
                        y3="-0.60416"
                        z3="-0.00115"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.77968"
                        y3="1.92889"
                        z3="0.00007"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.33593"
                        y3="0.60249"
                        z3="-0.00103"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.08155"
                        y3="1.34159"
                        z3="0.00088"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.4648"
                        y3="-1.50225"
                        z3="0.00008"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.63065"
                        y3="1.84428"
                        z3="-0.00041"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.38602"
                        y3="0.77772"
                        z3="0.00106"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.58035"
                        y3="-0.62526"
                        z3="0.00066"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.59452"
                        y3="-0.49548"
                        z3="-0.00213"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.97417"
                        y3="-1.06145"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-7.3106"
                        y3="-0.32767"
                        z3="0.00117"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.0815"
                        y3="-1.56949"
                        z3="-0.00161"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.26576"
                        y3="2.90821"
                        z3="0.00051"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.95396"
                        y3="2.42962"
                        z3="0.00118"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.59193"
                        y3="-2.58983"
                        z3="-0.00023"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.25837"
                        y3="1.44088"
                        z3="0.00151"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.59742"
                        y3="-1.03108"
                        z3="0.00081"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.21171"
                        y3="1.51998"
                        z3="-0.00135"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.83884"
                        y3="-1.69413"
                        z3="-0.89564"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.83727"
                        y3="-1.69411"
                        z3="0.89541"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-8.13666"
                        y3="-1.06179"
                        z3="0.00191"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.41138"
                        y3="0.30887"
                        z3="0.89668"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.41296"
                        y3="0.30884"
                        z3="-0.89419"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
               </bondArray>
               <formula concise="C16H12BrNO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.0800999999998</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/C16H12BrNO3/c1-2-21-16(20)18-14-8-12-11(7-13(14)17)9-5-3-4-6-10(9)15(12)19/h3-8,18H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,17,18,14,15,12,11,8,9,6,7,16,13,10,19,1,5,2,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:33BrO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s2s7s9;s7;s6;s5s11;s8;s9;s1s12s13;s14;s15s17;s3s4s5;s3;s20;s11;s12;s14;s15;s17;s18;s5;s20;s20;s21;s21;s21;/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-26000.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=000259243-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000259243</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000248 0.000051 0.008170 0.003609</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">-1.615894e-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">1458.8931763246</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">235</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">547</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">235</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">73</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">73</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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="-1.639464"
                                 y3="3.535527"
                                 z3="-0.000236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.615993"
                                 y3="-2.87116"
                                 z3="-0.001219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.910613"
                                 y3="-0.012925"
                                 z3="-0.000978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.277684"
                                 y3="-1.709473"
                                 z3="-0.00149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.745034"
                                 y3="0.607521"
                                 z3="-0.001522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.514575"
                                 y3="0.732816"
                                 z3="-0.000061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.824537"
                                 y3="-0.514761"
                                 z3="-0.000663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.97687"
                                 y3="0.472432"
                                 z3="0.000298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.178745"
                                 y3="-0.941838"
                                 z3="-0.00009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.840715"
                                 y3="-1.630904"
                                 z3="-0.000637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.569383"
                                 y3="-0.604164"
                                 z3="-0.001146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.779677"
                                 y3="1.928886"
                                 z3="0.000068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.335934"
                                 y3="0.602489"
                                 z3="-0.001027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.081546"
                                 y3="1.341592"
                                 z3="0.000878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.464802"
                                 y3="-1.502248"
                                 z3="0.000078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.630649"
                                 y3="1.844281"
                                 z3="-0.000412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.386015"
                                 y3="0.777719"
                                 z3="0.001059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.580348"
                                 y3="-0.625263"
                                 z3="0.000663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.594516"
                                 y3="-0.495476"
                                 z3="-0.002128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.974174"
                                 y3="-1.061453"
                                 z3="-0.000001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-7.310601"
                                 y3="-0.327671"
                                 z3="0.001166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.081501"
                                 y3="-1.569494"
                                 z3="-0.001612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.265759"
                                 y3="2.908214"
                                 z3="0.000514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.953958"
                                 y3="2.429622"
                                 z3="0.001177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.591929"
                                 y3="-2.589827"
                                 z3="-0.000225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.258368"
                                 y3="1.440875"
                                 z3="0.001507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.597424"
                                 y3="-1.031083"
                                 z3="0.000814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.211707"
                                 y3="1.519983"
                                 z3="-0.001349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.838841"
                                 y3="-1.694128"
                                 z3="-0.89564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.837266"
                                 y3="-1.694105"
                                 z3="0.895414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-8.136659"
                                 y3="-1.06179"
                                 z3="0.001907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.411378"
                                 y3="0.308867"
                                 z3="0.896681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.412959"
                                 y3="0.308837"
                                 z3="-0.89419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                        </bondArray>
                        <formula concise="C16H12BrNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.0800999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H12BrNO3/c1-2-21-16(20)18-14-8-12-11(7-13(14)17)9-5-3-4-6-10(9)15(12)19/h3-8,18H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,17,18,14,15,12,11,8,9,6,7,16,13,10,19,1,5,2,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:33BrO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s2s7s9;s7;s6;s5s11;s8;s9;s1s12s13;s14;s15s17;s3s4s5;s3;s20;s11;s12;s14;s15;s17;s18;s5;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 7.186351 0.000000 4.826171 7.125033 0.000000 5.494888 5.029671 2.354726 0.000000 3.129777 5.578510 2.252706 2.377431 0.000000 4.219378 3.605403 6.468321 5.378710 4.261452 0.000000 4.740900 2.485763 5.757064 4.272652 3.741838 1.425693 0.000000 5.540135 3.609930 7.902402 6.624210 5.723499 1.485297 2.367929 0.000000 6.577381 2.482837 8.142518 6.501903 6.123044 2.360917 2.392633 1.428605 0.000000 6.229258 1.260450 6.942499 5.119002 5.102905 2.386114 1.509435 2.390580 1.505037 0.000000 4.275759 3.148831 4.381306 2.925167 2.490309 2.475964 1.396784 3.706072 3.763308 2.619688 0.000000 2.904056 4.872358 6.012490 5.449756 3.764252 1.403801 2.444059 2.636080 3.741201 3.714553 2.869897 0.000000 2.948702 4.558521 3.627267 3.019199 1.409109 2.853487 2.432259 4.314765 4.771506 3.883187 1.429550 2.497026 0.000000 6.127259 4.881212 9.093605 7.966635 6.865935 2.638172 3.748887 1.405613 2.455423 3.722507 5.041539 3.353693 5.467666 0.000000 7.914622 3.160638 9.492971 7.745259 7.512181 3.701263 3.771825 2.472509 1.402855 2.627239 5.113666 5.035159 6.170774 2.869549 0.000000 1.969269 5.223293 4.665545 4.431248 2.449531 2.416059 2.771759 3.859555 4.719528 4.264335 2.449212 1.412862 1.428102 4.738932 6.096136 0.000000 7.547374 5.246655 10.326939 9.013646 8.132830 3.871701 4.741054 2.428411 2.798020 4.286096 6.113622 4.748003 6.724233 1.421124 2.459041 6.110467 0.000000 8.332938 4.556333 10.508816 8.924138 8.416160 4.286594 4.757095 2.825426 2.422378 3.872489 6.149767 5.437841 7.024410 2.472838 1.418995 6.683946 1.416377 0.000000 4.480091 5.726542 1.401773 1.254660 1.392201 5.254666 4.419095 6.642286 6.787953 5.552561 3.027085 5.001110 2.511319 7.892829 8.121958 3.776106 9.070335 9.175782 0.000000 6.318381 7.802927 1.493511 2.773264 3.634945 7.700699 6.820656 9.081519 9.153701 7.835609 5.424102 7.386246 4.927674 10.338865 10.448278 6.082479 11.508104 11.562752 2.446039 0.000000 6.861931 9.281887 2.420540 4.263074 4.660364 8.888665 8.137289 10.318538 10.507311 9.243647 6.746886 8.399086 6.046639 11.513794 11.833839 7.024182 12.744644 12.894384 3.719873 1.524623 0.000000 5.135422 2.995131 4.133401 2.200639 2.739842 3.469906 2.178404 4.543109 4.306234 2.922861 1.092761 3.962657 2.186835 5.927182 5.546711 3.443418 6.880275 6.728433 2.732903 4.918979 6.351678 0.000000 2.972178 5.789977 6.832322 6.478110 4.623814 2.189581 3.451295 2.976732 4.299118 4.575387 3.962896 1.093325 3.476374 3.222260 5.448491 2.174469 4.638482 5.576839 5.933581 8.256808 9.166510 5.055641 0.000000 5.701701 5.793477 9.194926 8.332392 6.942374 2.971488 4.296821 2.187532 3.459436 4.577518 5.446511 3.213534 5.596550 1.095485 3.964917 4.621823 2.186223 3.460848 8.095410 10.524040 11.597110 6.430302 2.730470 0.000000 8.737861 2.989205 9.845747 7.918702 8.003378 4.528804 4.301063 3.462058 2.170935 2.913539 5.530099 5.912024 6.732789 3.964410 1.094984 6.851032 3.459905 2.199201 8.450100 10.676069 12.115592 5.764450 6.425874 5.059830 0.000000 8.170882 6.336032 11.263200 10.042957 9.041888 4.796345 5.775036 3.421420 3.893764 5.380659 7.127438 5.500383 7.640440 2.179085 3.446571 6.900818 1.095799 2.174543 10.041354 12.485861 13.683738 7.933222 5.203771 2.507574 4.361603 0.000000 9.418081 5.310418 11.552989 9.898383 9.485070 5.380213 5.795931 3.920328 3.419844 4.794379 7.179512 6.527450 8.099798 3.458212 2.184050 7.778995 2.176988 1.095050 10.206004 12.571635 13.925802 7.697778 6.629081 4.354812 2.540019 2.495102 0.000000 2.556241 6.526011 2.288250 3.230130 1.024876 4.791386 4.520116 6.276611 6.848244 5.954415 3.390262 4.012275 2.088138 7.295435 8.250010 2.601352 8.629704 9.049990 2.051492 3.780878 4.496083 3.752685 4.687738 7.223171 8.819709 9.470406 10.135433 0.000000 6.766521 7.599996 2.118601 2.712797 3.958368 7.795181 6.825870 9.122141 9.093119 7.731792 5.454845 7.598243 5.133318 10.413137 10.344283 6.359798 11.528725 11.504074 2.696688 1.104881 2.199442 4.842221 8.512343 10.663419 10.507379 12.528990 12.486150 4.246422 0.000000 6.765558 7.598716 2.118625 2.712219 3.957761 7.793676 6.824473 9.120532 9.091550 7.730349 5.453658 7.596818 5.132245 10.411459 10.342681 6.358580 11.527004 11.502387 2.696706 1.104880 2.199440 4.841228 8.510884 10.661747 10.505836 12.527232 12.484447 4.245952 1.791055 0.000000 7.959200 9.919075 3.392270 4.901953 5.644132 9.816666 8.977877 11.218929 11.316040 9.993592 7.581101 9.404531 7.001407 12.452340 12.609156 8.048940 13.647216 13.723951 4.577313 2.162486 1.105126 7.073403 10.206194 12.584633 12.819979 14.610959 14.734115 5.560640 2.546647 2.546642 0.000000 6.673139 9.613128 2.676409 4.686986 4.761379 8.980897 8.325496 10.428133 10.701363 9.495742 6.960791 8.397723 6.148424 11.573949 12.046895 7.010033 12.837259 13.056048 4.002907 2.178846 1.103306 6.663521 9.102331 11.596137 12.380882 13.745717 14.101226 4.462118 3.114045 2.547494 1.790350 0.000000 6.674124 9.614143 2.676396 4.687322 4.761890 8.982210 8.326647 10.429545 10.702700 9.496921 6.961726 8.399020 6.149326 11.575464 12.048276 7.011145 12.838811 13.057539 4.002899 2.178846 1.103305 6.664247 9.103703 11.597681 12.382195 13.747326 14.102739 4.462573 2.547493 3.114044 1.790349 1.790872 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H12BrNO3</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="-1.395545"
                                 y3="2.926054"
                                 z3="0.000081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.294349"
                                 y3="-3.240656"
                                 z3="-0.000902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.413972"
                                 y3="-0.839716"
                                 z3="-0.000661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.667839"
                                 y3="-2.41951"
                                 z3="-0.001173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.296382"
                                 y3="-0.071277"
                                 z3="-0.001205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.94442"
                                 y3="0.347725"
                                 z3="0.000256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.342138"
                                 y3="-0.944504"
                                 z3="-0.000346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.4212"
                                 y3="0.188892"
                                 z3="0.000615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.720209"
                                 y3="-1.208071"
                                 z3="0.000227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.432931"
                                 y3="-1.987847"
                                 z3="-0.00032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.042287"
                                 y3="-1.129905"
                                 z3="-0.000829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.12872"
                                 y3="1.490219"
                                 z3="0.000385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.890295"
                                 y3="0.020962"
                                 z3="-0.00071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.463251"
                                 y3="1.132226"
                                 z3="0.001195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.04188"
                                 y3="-1.678379"
                                 z3="0.000395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.272403"
                                 y3="1.308472"
                                 z3="-0.000095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.803528"
                                 y3="0.659735"
                                 z3="0.001376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.094234"
                                 y3="-0.726488"
                                 z3="0.00098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.067707"
                                 y3="-1.230276"
                                 z3="-0.001811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.402625"
                                 y3="-1.959152"
                                 z3="0.000316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.786512"
                                 y3="-1.319362"
                                 z3="0.001483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.486555"
                                 y3="-2.12828"
                                 z3="-0.001295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.546048"
                                 y3="2.500761"
                                 z3="0.000831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.260869"
                                 y3="2.208855"
                                 z3="0.001494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.24377"
                                 y3="-2.75459"
                                 z3="0.000092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.628029"
                                 y3="1.38152"
                                 z3="0.001824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="7.136895"
                                 y3="-1.06114"
                                 z3="0.001131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.824922"
                                 y3="0.806798"
                                 z3="-0.001032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.223947"
                                 y3="-2.580977"
                                 z3="-0.895323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.222377"
                                 y3="-2.580845"
                                 z3="0.895731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.55993"
                                 y3="-2.108747"
                                 z3="0.002224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.930984"
                                 y3="-0.691298"
                                 z3="0.896998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.932559"
                                 y3="-0.691437"
                                 z3="-0.893873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                        </bondArray>
                        <formula concise="C16H12BrNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.0800999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H12BrNO3/c1-2-21-16(20)18-14-8-12-11(7-13(14)17)9-5-3-4-6-10(9)15(12)19/h3-8,18H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,17,18,14,15,12,11,8,9,6,7,16,13,10,19,1,5,2,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:33BrO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s2s7s9;s7;s6;s5s11;s8;s9;s1s12s13;s14;s15s17;s3s4s5;s3;s20;s11;s12;s14;s15;s17;s18;s5;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3955539 0.1268177 0.0961479</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= 11175 NPrTT= 57415 LenC2= 9253 LenP2D= 29713.</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= 235 RedAO= T EigKep= 1.98D-04 NBF= 235</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235</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= 223 224 224 224 224 MxSgAt= 33 MxSgA2= 33.</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">-909.231842484281</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-908.429187592342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.802654891939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.076518303385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.647330711043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-907.406047436560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.670470866825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.554523569884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.148476133324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.569378916946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014855347062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.595442550268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026063633322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.596973132442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001530582174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.597487414868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000514282426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.597562396674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074981805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.597591860828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029464154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.597599529938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007669110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.597601457031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001927093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.597601580253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.597601609790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.597601612004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.597601612210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.597601612250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.597601612257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-909.597601612</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.964170925556e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.033322453290e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.768414582798e+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=391249820.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      187495 IEndB=      187495 NGot=   402653184 MDV=    17975375</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    17975375 LenY=    17919709</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=  27730 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 402652615 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=391072409.</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= 27730 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="11">CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">100 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 1.02D+03 2.10D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 100 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 2.55D+02 2.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.61D+00 1.32D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 1.22D-03 3.00D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">86 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 4.73D-07 6.15D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 4.78D-11 6.27D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 6.39D-15 9.39D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 508 with 102 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 235.29 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">385.244 -6.890 236.160 0.043 0.041 84.476</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">659.060 -13.743 550.563 0.119 0.114 128.458</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">PT2454.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T07:31:38.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-18.81168 -18.76542 -18.76394 -14.06172 -10.06296 -9.99617 -9.98887 -9.98567 -9.96377 -9.93986 -9.93796 -9.93658 -9.92875 -9.92857 -9.92816 -9.92668 -9.92582 -9.92344 -9.92331 -9.90124 -1.02269 -0.95631 -0.94144 -0.89345 -0.82875 -0.80101 -0.77400 -0.73870 -0.71572 -0.70498 -0.69266 -0.67321 -0.62484 -0.60983 -0.57917 -0.56673 -0.54803 -0.53544 -0.52760 -0.50117 -0.48452 -0.46531 -0.44643 -0.44544 -0.43349 -0.41703 -0.41037 -0.40907 -0.40575 -0.40253 -0.39427 -0.39277 -0.37453 -0.36805 -0.36267 -0.36047 -0.35565 -0.34048 -0.33381 -0.32944 -0.32812 -0.31780 -0.31578 -0.30208 -0.29546 -0.28230 -0.26243 -0.25074 -0.24604 -0.24231 -0.24191 -0.21143 -0.20308</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="162">-0.12510 -0.08116 -0.06942 -0.05129 -0.03652 -0.00839 0.01099 0.02320 0.04080 0.04298 0.05027 0.07763 0.08396 0.08754 0.09816 0.10138 0.10761 0.11439 0.11604 0.12603 0.13193 0.14015 0.15237 0.15560 0.15792 0.16009 0.17235 0.17989 0.18413 0.18852 0.19046 0.19864 0.20270 0.22676 0.23704 0.23811 0.24280 0.24808 0.25660 0.26073 0.26480 0.26511 0.27316 0.27761 0.27914 0.28899 0.29484 0.29676 0.30459 0.30603 0.30803 0.31705 0.32927 0.33137 0.34426 0.34613 0.34708 0.35213 0.35796 0.36490 0.36707 0.37445 0.38212 0.38389 0.38673 0.39713 0.40160 0.40221 0.41605 0.43089 0.43195 0.43967 0.44547 0.45175 0.45880 0.46926 0.47097 0.48002 0.49628 0.51403 0.51573 0.52121 0.53038 0.53259 0.53538 0.55831 0.58119 0.58705 0.59096 0.60588 0.62643 0.63358 0.63663 0.67279 0.70394 0.72065 0.73431 0.73654 0.77313 0.77907 0.77980 0.79158 0.81202 0.81767 0.82424 0.84259 0.85706 0.87406 0.88121 0.90972 0.92173 0.93020 0.94965 0.95473 0.98173 0.99790 0.99903 1.01192 1.03835 1.05915 1.06931 1.07467 1.09031 1.11404 1.12557 1.14957 1.16301 1.17696 1.18935 1.21738 1.23396 1.24034 1.26750 1.28203 1.35162 1.38376 1.44791 1.45968 1.67451 1.70509 1.72211 8.11660 22.23232 22.37290 22.42904 22.48456 22.49233 22.56410 22.58706 22.59435 22.61131 22.61959 22.66543 22.69156 22.71844 22.73064 22.77617 22.80271 31.48602 41.50367 41.52798 41.54881</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">Br O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">0.028994 -0.144466 -0.304512 -0.260417 -0.472333 0.289013 0.263108 0.280752 0.217432 -0.314360 -0.546485 -0.376264 0.696135 -0.395189 -0.416097 -0.561315 -0.217781 -0.231994 0.261898 -0.214601 -0.671724 0.350679 0.264403 0.246598 0.280814 0.231820 0.237102 0.336961 0.232281 0.232305 0.215176 0.231032 0.231032</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Br O O O N 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="21">0.028994 -0.144466 -0.304512 -0.260417 -0.135373 0.289013 0.263108 0.280752 0.217432 -0.314360 -0.195806 -0.111861 0.696135 -0.148590 -0.135282 -0.561315 0.014039 0.005109 0.261898 0.249985 0.005517</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
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                            dataType="xsd:double"
                            dictRef="x:d"
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
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               <property dictRef="cc:frequencies">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
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                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.0800999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H12BrNO3/c1-2-21-16(20)18-14-8-12-11(7-13(14)17)9-5-3-4-6-10(9)15(12)19/h3-8,18H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,17,18,14,15,12,11,8,9,6,7,16,13,10,19,1,5,2,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:33BrO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s2s7s9;s7;s6;s5s11;s8;s9;s1s12s13;s14;s15s17;s3s4s5;s3;s20;s11;s12;s14;s15;s17;s18;s5;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
