<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000292398</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-2.55143"
                        y3="4.86824"
                        z3="0.46366"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="5.12851"
                        y3="-2.78326"
                        z3="-0.45477"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.72938"
                        y3="-3.98068"
                        z3="-1.51215"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.13253"
                        y3="-0.63381"
                        z3="0.00154"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.14421"
                        y3="-1.14799"
                        z3="-0.12619"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.50923"
                        y3="-2.07329"
                        z3="-0.02159"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.91035"
                        y3="-2.26282"
                        z3="0.58414"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.81479"
                        y3="-0.21128"
                        z3="-0.0084"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.5166"
                        y3="1.23136"
                        z3="0.09106"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.84383"
                        y3="1.62457"
                        z3="0.06374"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.47292"
                        y3="-2.57243"
                        z3="-1.49038"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.87759"
                        y3="0.6125"
                        z3="-0.05772"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.47919"
                        y3="-0.7497"
                        z3="-0.14733"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.92325"
                        y3="-2.09195"
                        z3="2.09782"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.52994"
                        y3="2.21201"
                        z3="0.21165"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.15772"
                        y3="3.00841"
                        z3="0.15754"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.2618"
                        y3="0.91988"
                        z3="-0.09074"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.46319"
                        y3="-1.77768"
                        z3="-0.26738"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.18559"
                        y3="3.5470"
                        z3="0.30089"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.16401"
                        y3="3.95994"
                        z3="0.27433"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.21265"
                        y3="-0.07484"
                        z3="-0.20719"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.79094"
                        y3="-1.42154"
                        z3="-0.29431"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.7556"
                        y3="-2.65987"
                        z3="0.57482"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.64388"
                        y3="-1.58166"
                        z3="0.11165"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.25633"
                        y3="-3.28819"
                        z3="0.31433"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.88096"
                        y3="0.04424"
                        z3="0.10304"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.29034"
                        y3="-2.15462"
                        z3="-2.10419"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.49924"
                        y3="-2.35623"
                        z3="-1.96691"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.27398"
                        y3="-2.82491"
                        z3="2.59355"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.9335"
                        y3="-2.23026"
                        z3="2.50202"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.57941"
                        y3="-1.09797"
                        z3="2.4053"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.57989"
                        y3="1.91139"
                        z3="0.23357"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.20561"
                        y3="3.31607"
                        z3="0.13601"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.57524"
                        y3="1.96409"
                        z3="-0.02242"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.12952"
                        y3="-2.81567"
                        z3="-0.33334"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.4143"
                        y3="5.02104"
                        z3="0.34574"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.27444"
                        y3="0.16918"
                        z3="-0.23198"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.95199"
                        y3="-4.47159"
                        z3="-1.17229"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a38" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
               </bondArray>
               <formula concise="C17H16Br2N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">408.0026999999998</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/C17H16Br2N2O/c1-2-12(9-22)20-17-15-7-10(18)3-5-13(15)14-6-4-11(19)8-16(14)21-17/h3-8,12,20,22H,2,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,7,20,21,16,17,15,18,11,19,22,6,10,12,9,13,8,1,2,4,5,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,21.2/rA:38BrBrONN2CCC3C3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4s5;s8;s9;s3s6;s10;s5s12;s7;s9;s10;s12;s13;s1s15;s16s19;s17;s2s18s21;s6;s7;s7;s4;s11;s11;s14;s14;s14;s15;s16;s17;s18;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15267.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=000292398.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000292398</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">79 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">78.9183361 78.9183361 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">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 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="40">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 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">19 22 11 38 6 8 26 8 13 7 11 23 14 24 25 9 10 15 12 16 27 28 13 17 18 29 30 31 19 32 20 33 21 34 22 35 20 36 22 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.9073 1.9155 1.4316 0.9802 1.4881 1.3839 1.015 1.3457 1.3933 1.5382 1.5517 1.1259 1.5234 1.1069 1.1153 1.4765 1.4164 1.4153 1.4518 1.4221 1.1043 1.1054 1.4221 1.4183 1.4281 1.0975 1.0969 1.0958 1.3816 1.0924 1.3808 1.0923 1.381 1.0924 1.3749 1.0923 1.4116 1.0926 1.4139 1.0897</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">11 6 6 8 8 4 4 4 7 7 11 6 6 6 14 14 24 4 4 5 8 8 10 9 9 12 3 3 3 6 6 27 10 10 13 5 5 12 7 7 7 29 29 30 9 9 19 10 10 20 12 12 21 13 13 22 1 1 15 16 16 19 17 17 22 2 2 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">38 8 26 26 13 7 11 23 11 23 23 14 24 25 24 25 25 5 9 9 10 15 15 12 16 16 6 27 28 27 28 28 13 17 17 12 18 18 29 30 31 30 31 31 19 32 32 20 33 33 21 34 34 22 35 35 15 20 20 19 36 36 22 37 37 18 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">110.2005 122.4304 117.4574 119.9272 119.0226 110.0998 108.6594 109.0429 110.7585 109.689 108.5505 112.6553 111.0821 107.4935 110.4571 109.9304 104.8873 117.8193 119.3505 122.8251 117.6411 122.5578 119.8011 119.4729 118.743 121.7841 109.0644 103.3632 110.0992 112.7742 111.454 109.7797 118.2649 123.0793 118.6558 122.7721 117.1101 120.1177 111.648 111.0891 112.204 107.1105 107.0628 107.456 119.7743 119.948 120.2777 121.153 118.9818 119.8652 121.1868 119.0615 119.7517 118.7233 118.5965 122.6802 119.7627 118.9222 121.3151 119.2136 120.6607 120.1257 119.0716 120.7635 120.165 119.4607 118.2945 122.2448</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="100">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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">38 38 38 8 8 8 26 26 26 6 6 26 26 13 13 8 8 4 4 4 11 11 11 23 23 23 4 4 4 7 7 7 23 23 23 6 6 6 24 24 24 25 25 25 4 4 5 5 8 8 15 15 8 8 10 10 9 9 16 16 9 9 12 12 10 10 17 17 10 10 13 13 5 5 12 12 9 9 32 32 10 10 33 33 12 12 34 34 13 13 35 35 1 1 15 15 17 17 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 13 13 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 9 9 9 9 10 10 10 10 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="100">6 27 28 7 11 23 7 11 23 5 9 5 9 4 9 12 18 14 24 25 14 24 25 14 24 25 3 27 28 3 27 28 3 27 28 29 30 31 29 30 31 29 30 31 10 15 10 15 12 16 12 16 19 32 19 32 13 17 13 17 20 33 20 33 5 18 5 18 21 34 21 34 22 35 22 35 1 20 1 20 19 36 19 36 22 37 22 37 2 21 2 21 16 36 16 36 2 18 2 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="100">-72.866 166.9315 49.718 155.8984 -82.6397 35.5108 -19.1491 102.3128 -139.5367 4.145 -176.6517 179.0739 -1.7228 179.6058 0.4322 -0.401 179.7118 -72.9453 51.5824 165.8 166.8527 -68.6196 45.598 47.0519 171.5797 -74.2027 175.43 -70.3463 53.663 -63.5122 50.7114 174.7208 56.9683 171.192 -64.7986 -60.6204 179.886 59.5766 174.5095 55.0159 -65.2936 59.236 -60.2577 179.4329 -179.3714 0.6872 -0.2099 179.8487 -0.055 179.9806 179.8881 -0.0763 179.9916 -0.0232 0.0514 -179.9634 0.0833 -179.9089 -179.9534 0.0544 0.0452 -179.9493 -179.9183 0.0871 0.1433 -179.9727 -179.8642 0.0198 179.9885 -0.0102 -0.0037 179.9977 179.87 -0.175 -0.0204 179.9346 -179.9901 0.0064 0.0248 -179.9787 0.0114 -179.9942 -179.994 0.0004 -0.0117 179.9946 179.987 -0.0068 -179.9987 0.0048 0.0483 -179.9482 179.9585 -0.0359 -0.038 179.9675 -179.9853 0.0112 0.0085 -179.995</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">218</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 13203 NPrTT= 66183 LenC2= 11832 LenP2D= 37502.</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= 254 RedAO= T EigKep= 3.20D-04 NBF= 254</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 9 out of a maximum of 218</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="108">0.00176 0.00244 0.00279 0.00453 0.00701 0.01013 0.01268 0.01587 0.01652 0.01669 0.01718 0.01769 0.01793 0.01923 0.01990 0.01993 0.02009 0.02016 0.02079 0.02086 0.02127 0.02132 0.02155 0.02168 0.02220 0.02253 0.03154 0.03427 0.03886 0.04663 0.04806 0.05037 0.05496 0.05597 0.05733 0.05940 0.08574 0.11480 0.12423 0.13893 0.14630 0.15910 0.15967 0.15997 0.16000 0.16000 0.16004 0.16016 0.16037 0.16055 0.16769 0.17068 0.17659 0.17848 0.18658 0.21823 0.21943 0.22202 0.22436 0.22673 0.23535 0.23819 0.24270 0.24638 0.24976 0.25000 0.25032 0.25100 0.25514 0.27707 0.28707 0.29864 0.30476 0.31339 0.32102 0.32977 0.33073 0.33227 0.33480 0.33991 0.34082 0.34239 0.34515 0.34529 0.34544 0.34553 0.34657 0.34891 0.36705 0.37969 0.38241 0.38941 0.39562 0.39795 0.40548 0.42433 0.42915 0.43094 0.43992 0.45289 0.46137 0.47236 0.47454 0.48334 0.49055 0.50332 0.52670 0.57130</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.92653128D-08.</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">0.00079956 0.00000027</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000074 0.00000073</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="208">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 R36 R37 R38 R39 R40 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="208">3.70722 3.71298 2.77843 1.87167 2.79150 2.61061 1.92451 2.53886 2.63096 2.91528 2.93712 2.09344 2.91641 2.10115 2.08963 2.79112 2.71783 2.69434 2.76354 2.69703 2.08616 2.09140 2.72216 2.69098 2.70025 2.08941 2.08799 2.08973 2.64205 2.06676 2.64695 2.06652 2.65116 2.06833 2.63759 2.06420 2.67825 2.06605 2.68322 2.06535 1.89449 2.14855 2.04449 2.08966 2.08312 1.92525 1.92335 1.86413 1.94958 1.92094 1.87809 1.98656 1.90530 1.86889 1.92233 1.92313 1.85215 2.04633 2.09365 2.14317 2.05928 2.13463 2.08927 2.07805 2.06282 2.14230 1.94116 1.82821 1.94270 1.93059 1.90925 1.91076 2.05062 2.16370 2.06886 2.15197 2.04186 2.08933 1.93382 1.93816 1.95081 1.88072 1.87459 1.88281 2.09562 2.12058 2.06697 2.12771 2.09332 2.06216 2.12414 2.10179 2.05725 2.08689 2.06073 2.13556 2.08689 2.07989 2.11641 2.07451 2.10644 2.10223 2.07049 2.10823 2.10447 2.08470 2.07183 2.12665 -1.25812 2.93899 0.87573 2.70897 -1.41348 0.62164 -0.46616 1.69457 -2.55349 0.02049 -3.11140 -3.08673 0.06456 -3.12859 0.00301 -0.01606 3.13427 -1.20387 0.95163 2.94959 2.93384 -1.19385 0.80411 0.84873 3.00422 -1.28100 2.98664 -1.27256 0.83354 -1.14999 0.87400 2.98010 0.96025 2.98424 -1.19285 -1.07106 3.12263 1.01909 3.06592 0.97642 -1.12712 1.02841 -1.06108 3.11856 -3.14016 0.00239 0.01169 -3.12895 -0.01359 3.13409 3.12708 -0.00843 -3.13536 0.01151 0.00720 -3.12912 0.00192 -3.13730 3.13713 -0.00209 0.00378 -3.13888 -3.13149 0.00904 0.01347 -3.13709 -3.13037 0.00226 3.13774 -0.00251 -0.00146 3.14147 3.13153 -0.00951 -0.00165 3.14049 -3.13955 -0.00109 -0.00307 3.13538 0.00220 3.14101 -3.13834 0.00047 0.00003 -3.14132 3.14032 -0.00104 -3.13984 0.00020 0.00118 3.14121 3.13484 -0.00398 -0.00362 3.14074 3.14067 0.00062 -0.00116 -3.14120</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="208">0.00008 0.00001 -0.00018 0.00006 -0.00001 -0.00007 0.00002 0.00008 -0.00005 0.00000 0.00003 -0.00001 0.00003 0.00003 -0.00002 -0.00014 0.00005 0.00001 -0.00010 -0.00002 0.00003 0.00002 0.00006 -0.00002 0.00002 0.00001 -0.00001 0.00003 -0.00005 0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00006 0.00001 0.00003 -0.00001 0.00004 0.00000 0.00003 0.00010 -0.00001 -0.00007 -0.00004 0.00014 -0.00023 0.00004 -0.00003 0.00008 0.00000 0.00000 -0.00013 0.00003 0.00000 -0.00001 0.00011 0.00000 0.00001 -0.00001 0.00005 -0.00006 0.00001 -0.00004 0.00000 0.00003 0.00007 0.00018 0.00012 -0.00009 -0.00027 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00006 -0.00007 -0.00006 0.00012 0.00004 0.00005 -0.00008 0.00007 0.00001 0.00003 0.00004 -0.00008 0.00001 0.00008 -0.00009 -0.00004 -0.00010 0.00014 0.00002 -0.00016 0.00013 -0.00010 0.00013 -0.00003 -0.00003 0.00010 -0.00006 0.00004 -0.00011 0.00006 -0.00066 -0.00071 -0.00087 -0.00031 -0.00040 -0.00050 0.00030 0.00021 0.00011 0.00053 0.00042 -0.00009 -0.00021 -0.00067 -0.00055 -0.00020 -0.00005 0.00017 0.00006 0.00015 0.00038 0.00028 0.00037 0.00034 0.00024 0.00033 -0.00007 0.00014 -0.00010 -0.00008 0.00013 -0.00010 0.00000 0.00022 -0.00002 -0.00048 -0.00054 -0.00052 -0.00031 -0.00037 -0.00034 -0.00044 -0.00050 -0.00048 0.00095 0.00108 0.00083 0.00096 -0.00037 -0.00018 -0.00049 -0.00030 0.00016 0.00040 0.00029 0.00053 -0.00030 -0.00015 -0.00050 -0.00035 0.00009 0.00000 0.00030 0.00020 0.00062 0.00047 0.00048 0.00033 -0.00036 -0.00039 -0.00021 -0.00024 -0.00035 -0.00025 -0.00021 -0.00011 0.00004 -0.00006 -0.00020 -0.00029 0.00013 0.00006 0.00022 0.00016 -0.00003 -0.00004 0.00000 -0.00001 0.00001 -0.00003 -0.00010 -0.00014 -0.00024 -0.00018 -0.00015 -0.00008 0.00011 0.00015 0.00012 0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="208">3.70731 3.71299 2.77825 1.87173 2.79148 2.61055 1.92453 2.53894 2.63091 2.91528 2.93715 2.09343 2.91644 2.10117 2.08961 2.79098 2.71788 2.69436 2.76345 2.69701 2.08619 2.09142 2.72222 2.69096 2.70027 2.08942 2.08799 2.08975 2.64200 2.06678 2.64694 2.06654 2.65116 2.06835 2.63753 2.06421 2.67828 2.06605 2.68326 2.06535 1.89452 2.14865 2.04448 2.08960 2.08307 1.92539 1.92312 1.86417 1.94955 1.92101 1.87810 1.98655 1.90518 1.86892 1.92233 1.92313 1.85226 2.04633 2.09366 2.14316 2.05934 2.13456 2.08928 2.07801 2.06282 2.14233 1.94123 1.82839 1.94283 1.93051 1.90899 1.91075 2.05062 2.16370 2.06886 2.15199 2.04182 2.08934 1.93376 1.93809 1.95075 1.88083 1.87463 1.88286 2.09554 2.12065 2.06698 2.12774 2.09336 2.06208 2.12415 2.10187 2.05716 2.08686 2.06063 2.13570 2.08691 2.07973 2.11654 2.07442 2.10657 2.10220 2.07045 2.10833 2.10441 2.08475 2.07172 2.12671 -1.25878 2.93828 0.87486 2.70867 -1.41388 0.62115 -0.46586 1.69478 -2.55338 0.02103 -3.11098 -3.08682 0.06436 -3.12926 0.00246 -0.01626 3.13422 -1.20370 0.95169 2.94974 2.93422 -1.19357 0.80448 0.84907 3.00446 -1.28067 2.98656 -1.27242 0.83345 -1.15007 0.87414 2.98000 0.96024 2.98445 -1.19287 -1.07154 3.12209 1.01857 3.06561 0.97605 -1.12747 1.02797 -1.06159 3.11808 -3.13920 0.00347 0.01252 -3.12799 -0.01396 3.13391 3.12659 -0.00873 -3.13520 0.01191 0.00749 -3.12859 0.00162 -3.13745 3.13663 -0.00244 0.00388 -3.13888 -3.13119 0.00924 0.01409 -3.13663 -3.12989 0.00259 3.13737 -0.00291 -0.00167 3.14123 3.13117 -0.00977 -0.00187 3.14038 -3.13951 -0.00116 -0.00327 3.13509 0.00233 3.14108 -3.13812 0.00063 0.00001 -3.14136 3.14032 -0.00105 -3.13983 0.00017 0.00108 3.14108 3.13460 -0.00415 -0.00377 3.14066 3.14078 0.00077 -0.00103 -3.14104</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">0.000043 0.000010 0.004084 0.000800</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">-9.446483e-08</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="40">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 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">19 22 11 38 6 8 26 8 13 7 11 23 14 24 25 9 10 15 12 16 27 28 13 17 18 29 30 31 19 32 20 33 21 34 22 35 20 36 22 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.9618 1.9648 1.4703 0.9904 1.4772 1.3815 1.0184 1.3435 1.3922 1.5427 1.5543 1.1078 1.5433 1.1119 1.1058 1.477 1.4382 1.4258 1.4624 1.4272 1.1039 1.1067 1.4405 1.424 1.4289 1.1057 1.1049 1.1058 1.3981 1.0937 1.4007 1.0936 1.4029 1.0945 1.3958 1.0923 1.4173 1.0933 1.4199 1.0929</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="68">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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">11 6 6 8 8 4 4 4 7 7 11 6 6 6 14 14 24 4 4 5 8 8 10 9 9 12 3 3 3 6 6 27 10 10 13 5 5 12 7 7 7 29 29 30 9 9 19 10 10 20 12 12 21 13 13 22 1 1 15 16 16 19 17 17 22 2 2 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">38 8 26 26 13 7 11 23 11 23 23 14 24 25 24 25 25 5 9 9 10 15 15 12 16 16 6 27 28 27 28 28 13 17 17 12 18 18 29 30 31 30 31 31 19 32 32 20 33 33 21 34 34 22 35 35 15 20 20 19 36 36 22 37 37 18 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">108.5462 123.1028 117.1406 119.7289 119.3537 110.3087 110.1999 106.8066 111.7027 110.0617 107.6069 113.8214 109.1659 107.0793 110.1417 110.1874 106.1201 117.2461 119.9571 122.7943 117.9883 122.3052 119.7065 119.0634 118.1909 122.7447 111.2201 104.7488 111.3087 110.6148 109.3921 109.4784 117.4921 123.9707 118.5371 123.2986 116.9898 119.7097 110.7998 111.0482 111.7733 107.7571 107.4064 107.8771 120.0703 121.5004 118.4286 121.9086 119.9383 118.1531 121.7045 120.4236 117.8719 119.5702 118.0709 122.3588 119.5698 119.1689 121.2611 118.8609 120.6902 120.4487 118.6301 120.7927 120.5772 119.4447 118.707 121.8483</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="99">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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">38 38 38 8 8 8 26 26 26 6 6 26 26 13 13 8 8 4 4 4 11 11 11 23 23 23 4 4 4 7 7 7 23 23 23 6 6 6 24 24 24 25 25 25 4 4 5 5 8 8 15 15 8 8 10 10 9 9 16 16 9 9 12 12 10 10 17 17 10 10 13 13 5 5 12 12 9 9 32 32 10 10 33 33 12 12 34 34 13 13 35 35 1 1 15 15 17 17 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 13 13 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 9 9 9 9 10 10 10 10 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="99">6 27 28 7 11 23 7 11 23 5 9 5 9 4 9 12 18 14 24 25 14 24 25 14 24 25 3 27 28 3 27 28 3 27 28 29 30 31 29 30 31 29 30 31 10 15 10 15 12 16 12 16 19 32 19 32 13 17 13 17 20 33 20 33 5 18 5 18 21 34 21 34 22 35 22 35 1 20 1 20 19 36 19 36 22 37 22 37 2 21 2 21 16 36 16 36 2 18 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="99">-72.0848 168.3919 50.1756 155.2128 -80.9864 35.6175 -26.7091 97.0917 -146.3044 1.1741 -178.2703 -176.8564 3.6992 -179.2549 0.1725 -0.9201 179.5807 -68.9765 54.5243 168.9992 168.0966 -68.4027 46.0722 48.6285 172.1293 -73.3958 171.1216 -72.9121 47.7585 -65.8895 50.0767 170.7474 55.018 170.9842 -68.3451 -61.367 178.9138 58.3894 175.6641 55.9449 -64.5795 58.9237 -60.7955 178.6801 -179.9176 0.1369 0.6699 -179.2756 -0.7785 179.5701 179.1685 -0.4829 -179.6429 0.6595 0.4125 -179.2851 0.1099 -179.7543 179.7446 -0.1196 0.2167 -179.8446 -179.421 0.5177 0.7715 -179.7423 -179.3568 0.1295 179.779 -0.144 -0.0838 179.9932 179.4233 -0.545 -0.0948 179.9369 -179.8828 -0.0627 -0.1759 179.6442 0.1262 179.9669 -179.8136 0.0271 0.002 -179.9846 179.9269 -0.0597 -179.8995 0.0113 0.0674 179.9782 179.6133 -0.2278 -0.2075 179.9514 179.9471 0.0357 -0.0663</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-2.551429"
                                 y3="4.868243"
                                 z3="0.463663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="5.128513"
                                 y3="-2.783255"
                                 z3="-0.454774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.729381"
                                 y3="-3.980679"
                                 z3="-1.512148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.132529"
                                 y3="-0.633807"
                                 z3="0.00154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.144214"
                                 y3="-1.147985"
                                 z3="-0.126194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.509232"
                                 y3="-2.073287"
                                 z3="-0.021586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.910352"
                                 y3="-2.262823"
                                 z3="0.584137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.814791"
                                 y3="-0.211279"
                                 z3="-0.008403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.516602"
                                 y3="1.231358"
                                 z3="0.091061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.843834"
                                 y3="1.624567"
                                 z3="0.063736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.47292"
                                 y3="-2.572431"
                                 z3="-1.490381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.877587"
                                 y3="0.612497"
                                 z3="-0.057718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.479186"
                                 y3="-0.749695"
                                 z3="-0.147332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.923249"
                                 y3="-2.091954"
                                 z3="2.097822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.529937"
                                 y3="2.212011"
                                 z3="0.211646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.157724"
                                 y3="3.008405"
                                 z3="0.157536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.261797"
                                 y3="0.919881"
                                 z3="-0.090744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.463192"
                                 y3="-1.777679"
                                 z3="-0.267381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.185593"
                                 y3="3.547001"
                                 z3="0.300885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.16401"
                                 y3="3.959939"
                                 z3="0.274328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.212649"
                                 y3="-0.074837"
                                 z3="-0.207194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.790936"
                                 y3="-1.42154"
                                 z3="-0.294312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.755598"
                                 y3="-2.659874"
                                 z3="0.574816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.643875"
                                 y3="-1.581656"
                                 z3="0.111646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.256334"
                                 y3="-3.288189"
                                 z3="0.314329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.880964"
                                 y3="0.044243"
                                 z3="0.103042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.29034"
                                 y3="-2.154621"
                                 z3="-2.104186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.499237"
                                 y3="-2.356233"
                                 z3="-1.966905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.273982"
                                 y3="-2.82491"
                                 z3="2.593552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.933504"
                                 y3="-2.230257"
                                 z3="2.502021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.579411"
                                 y3="-1.097965"
                                 z3="2.405302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.579893"
                                 y3="1.91139"
                                 z3="0.233566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.205605"
                                 y3="3.316074"
                                 z3="0.136012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.575238"
                                 y3="1.964087"
                                 z3="-0.022419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.129523"
                                 y3="-2.815673"
                                 z3="-0.33334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.4143"
                                 y3="5.021045"
                                 z3="0.345741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.274438"
                                 y3="0.169175"
                                 z3="-0.231977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.951991"
                                 y3="-4.471588"
                                 z3="-1.172287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a38" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                        </bondArray>
                        <formula concise="C17H16Br2N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">408.0026999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H16Br2N2O/c1-2-12(9-22)20-17-15-7-10(18)3-5-13(15)14-6-4-11(19)8-16(14)21-17/h3-8,12,20,22H,2,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,7,20,21,16,17,15,18,11,19,22,6,10,12,9,13,8,1,2,4,5,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,21.2/rA:38BrBrONN2CCC3C3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4s5;s8;s9;s3s6;s10;s5s12;s7;s9;s10;s12;s13;s1s15;s16s19;s17;s2s18s21;s6;s7;s7;s4;s11;s11;s14;s14;s14;s15;s16;s17;s18;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 10.879819 0.000000 9.068568 8.018626 0.000000 5.537291 7.586243 3.721429 0.000000 6.618869 5.255978 4.266447 2.337574 0.000000 6.958598 7.682894 2.430717 1.488134 2.812099 0.000000 7.260392 9.113247 2.956372 2.480679 4.264615 1.538168 0.000000 5.388905 6.491315 4.487235 1.383858 1.345728 2.517614 3.760643 0.000000 4.184051 6.948552 5.884896 2.469428 2.478941 3.860562 4.895913 1.476486 0.000000 4.712662 6.168972 6.831549 3.736691 2.865761 4.992440 6.163189 2.475191 1.416385 0.000000 7.693379 7.674550 1.431576 2.469809 3.277109 1.551716 2.542773 3.243561 4.560367 5.570541 0.000000 6.164365 4.717765 6.666092 4.199740 2.471552 5.143824 6.494589 2.816015 2.477350 1.451786 5.578817 0.000000 6.941210 4.188971 5.478505 3.616639 1.393281 4.204187 5.645505 2.360407 2.822157 2.466849 4.554700 1.422083 0.000000 7.279884 9.430166 4.245525 3.118857 4.730917 2.547878 1.523353 4.199480 5.164953 6.377704 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2089688 0.0872684 0.0636352</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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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">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  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="254">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="254">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="254">1.21317 0.79312 1.15172 1.16463 1.35445 0.34008 0.34902 0.54473 0.01779 0.02074 0.01880 1.21276 0.78827 1.16259 1.15655 1.35163 0.35333 0.34679 0.54923 0.02068 0.01968 0.02047 1.13229 0.85955 0.94370 0.89236 1.15635 0.99001 1.31615 0.37822 0.24230 0.51208 1.15911 0.83113 0.81443 0.75977 0.96605 0.96173 1.18789 0.10568 0.14918 0.49742 1.15963 0.83039 0.87066 0.76759 0.92309 1.12730 0.90945 -0.09613 0.27624 0.31636 1.17442 0.81406 0.73741 0.55108 0.91305 0.75648 0.90395 0.03761 0.07793 0.03536 1.17425 0.81422 0.72092 0.63271 0.86411 0.93623 0.87265 0.11913 0.23487 0.06318 1.17436 0.81388 0.77068 0.29474 0.85964 0.91181 0.78610 0.00876 0.20999 0.19636 1.17426 0.81375 0.74775 0.46730 0.93025 0.89971 0.80560 -0.27300 0.00637 0.21678 1.17430 0.81372 0.75326 0.44291 0.92357 0.92855 0.77209 -0.24068 -0.13270 0.21038 1.17441 0.81415 0.74595 0.62014 0.97616 0.70976 0.90541 0.28109 0.05109 0.11729 1.17424 0.81377 0.74823 0.43202 0.92217 0.91406 0.80942 -0.15583 -0.16521 0.22137 1.17435 0.81377 0.76385 0.39275 0.87192 0.93246 0.78548 0.07174 0.01692 0.21491 1.17421 0.81435 0.72567 0.67324 0.92729 0.92455 0.87101 0.23284 0.22392 0.12577 1.17430 0.81390 0.74846 0.54247 0.94324 0.91445 0.78695 0.13972 -0.03033 0.22496 1.17433 0.81396 0.75253 0.54055 0.95035 0.92052 0.76214 0.17736 0.04392 0.23265 1.17433 0.81397 0.75123 0.54405 0.92213 0.94539 0.76705 0.02928 0.16448 0.24068 1.17433 0.81394 0.75241 0.52982 0.90818 0.94807 0.78178 -0.04217 0.19711 0.21288 1.17444 0.81394 0.74256 0.70150 0.86362 0.87650 0.82588 0.03878 0.00019 0.26799 1.17436 0.81401 0.75451 0.52474 0.90258 0.95955 0.76660 -0.05389 0.15898 0.21480 1.17433 0.81403 0.75043 0.52987 0.95540 0.89688 0.78552 0.17337 -0.06797 0.22405 1.17447 0.81395 0.74746 0.68815 0.87831 0.86002 0.82024 -0.01010 -0.00258 0.27337 0.50398 0.26156 0.51474 0.29155 0.50479 0.24714 0.50090 0.19136 0.51650 0.27526 0.51484 0.24390 0.51334 0.26415 0.51394 0.26110 0.51502 0.27270 0.51811 0.26919 0.51809 0.25042 0.51983 0.25962 0.51002 0.21454 0.51284 0.23302 0.51448 0.23409 0.49297 0.16483</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0361 2.3034 1.1172</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7617</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-147.1491 -148.2943 -155.1005</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.8582 -3.6557 -5.0976</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.0322 1.8870 -4.9191 7.8582 -3.6557 -5.0976</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-65.8591 -28.4809 3.7156 41.3929 53.8232 19.7182 -14.7545 -9.2759 23.2522 22.8499</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7439.8765 -6212.5790 -667.5067 628.5391 251.4011 550.0826 -370.7731 304.0371 -334.1584 -2451.4733 -1436.4528 -1264.2159 -182.8071 3.5909 166.0512</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-2.632731"
                                 y3="4.913743"
                                 z3="0.48881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="5.134387"
                                 y3="-2.897839"
                                 z3="-0.426551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.654066"
                                 y3="-4.03167"
                                 z3="-1.583921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.139962"
                                 y3="-0.643836"
                                 z3="0.014586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.127722"
                                 y3="-1.146207"
                                 z3="-0.12012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.518236"
                                 y3="-2.070518"
                                 z3="-0.04537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.90167"
                                 y3="-2.285338"
                                 z3="0.602613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.828914"
                                 y3="-0.209156"
                                 z3="-0.011509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.527941"
                                 y3="1.233223"
                                 z3="0.090833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.851464"
                                 y3="1.638903"
                                 z3="0.057375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.488258"
                                 y3="-2.572343"
                                 z3="-1.51608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.890194"
                                 y3="0.615983"
                                 z3="-0.057955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.464696"
                                 y3="-0.758095"
                                 z3="-0.134836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.912447"
                                 y3="-2.078927"
                                 z3="2.132008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.55101"
                                 y3="2.217741"
                                 z3="0.220896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.146782"
                                 y3="3.03237"
                                 z3="0.146548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.28524"
                                 y3="0.899257"
                                 z3="-0.095327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.440255"
                                 y3="-1.79655"
                                 z3="-0.242933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.213402"
                                 y3="3.571763"
                                 z3="0.306694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.13815"
                                 y3="3.996616"
                                 z3="0.26849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.242155"
                                 y3="-0.121065"
                                 z3="-0.202484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.796208"
                                 y3="-1.467172"
                                 z3="-0.274848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.74466"
                                 y3="-2.630859"
                                 z3="0.51572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.63999"
                                 y3="-1.608597"
                                 z3="0.119728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.22033"
                                 y3="-3.31467"
                                 z3="0.354222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.897037"
                                 y3="0.036533"
                                 z3="0.047502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.343728"
                                 y3="-2.165632"
                                 z3="-2.083053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.54291"
                                 y3="-2.252325"
                                 z3="-1.994345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.238626"
                                 y3="-2.800163"
                                 z3="2.630293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.926862"
                                 y3="-2.224742"
                                 z3="2.544981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.574958"
                                 y3="-1.063553"
                                 z3="2.411272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.608397"
                                 y3="1.941227"
                                 z3="0.261052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.185697"
                                 y3="3.372776"
                                 z3="0.121339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.642752"
                                 y3="1.932212"
                                 z3="-0.039177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.087954"
                                 y3="-2.829019"
                                 z3="-0.29838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.387068"
                                 y3="5.059078"
                                 z3="0.335847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.309322"
                                 y3="0.11331"
                                 z3="-0.229633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.822308"
                                 y3="-4.458759"
                                 z3="-1.257184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a38" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                        </bondArray>
                        <formula concise="C17H16Br2N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">408.0026999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H16Br2N2O/c1-2-12(9-22)20-17-15-7-10(18)3-5-13(15)14-6-4-11(19)8-16(14)21-17/h3-8,12,20,22H,2,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,7,20,21,16,17,15,18,11,19,22,6,10,12,9,13,8,1,2,4,5,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,21.2/rA:38BrBrONN2CCC3C3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4s5;s8;s9;s3s6;s10;s5s12;s7;s9;s10;s12;s13;s1s15;s16s19;s17;s2s18s21;s6;s7;s7;s4;s11;s11;s14;s14;s14;s15;s16;s17;s18;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 11.053814 0.000000 9.182433 7.955192 0.000000 5.599499 7.628321 3.781131 0.000000 6.686844 5.313078 4.266962 2.326567 0.000000 7.005595 7.706646 2.496339 1.477196 2.803754 0.000000 7.310945 9.115078 3.063841 2.478693 4.249231 1.542699 0.000000 5.454188 6.554558 4.518327 1.381476 1.343508 2.513887 3.758924 0.000000 4.258492 7.028179 5.919823 2.475435 2.477111 3.859344 4.901453 1.476995 0.000000 4.801076 6.257766 6.865712 3.763158 2.883078 5.012508 6.187830 2.498747 1.438212 0.000000 7.751253 7.706993 1.470283 2.486642 3.290277 1.554257 2.562999 3.256042 4.572455 5.600366 0.000000 6.263110 4.796623 6.676793 4.223099 2.493087 5.162529 6.511506 2.841929 2.500100 1.462404 5.609135 0.000000 7.024784 4.257961 5.457137 3.609563 1.392245 4.194545 5.627982 2.361607 2.826106 2.481652 4.563461 1.440504 0.000000 7.296246 9.437269 4.382335 3.112020 4.718582 2.585512 1.543299 4.195103 5.156706 6.389148 3.947191 6.762332 5.983047 0.000000 2.917246 8.442919 6.597669 2.928831 3.774994 4.404043 5.094020 2.542689 1.425785 2.476626 5.180774 3.805952 4.251662 5.262138 0.000000 4.235732 7.169157 8.206195 4.933010 4.309304 6.285591 7.346624 3.799453 2.458603 1.427206 6.884087 2.536417 3.814168 7.460778 2.819083 0.000000 7.174936 4.236388 7.861636 5.641457 3.762241 6.519386 7.891796 4.261674 3.832302 2.548266 6.885044 1.424007 2.462267 8.101686 5.022720 3.030129 0.000000 8.443853 2.916316 5.722422 4.730059 2.405376 4.969982 6.416687 3.641543 4.254539 3.796943 5.149078 2.481350 1.428911 6.787997 5.679777 5.014303 2.828986 0.000000 1.961778 9.093284 7.966313 4.326097 4.923416 5.801886 6.451356 3.813716 2.446472 2.839327 6.534355 4.301385 5.110267 6.522800 1.398112 2.426326 5.248018 6.516907 0.000000 2.927020 8.542772 8.699499 5.175718 5.157494 6.630612 7.476278 4.324595 2.848083 2.472286 7.296158 3.821636 4.952744 7.536064 2.453553 1.400706 4.430595 6.254759 1.417269 0.000000 8.549341 2.925193 8.047302 6.407170 4.241021 7.037609 8.464877 5.075428 4.967287 3.829073 7.282360 2.468977 2.850379 8.705206 6.261791 4.432529 1.402934 2.460839 6.607522 5.832664 0.000000 9.090133 1.964826 7.063736 5.999981 3.685749 6.347353 7.790806 4.800386 5.111176 4.292970 6.500506 2.831867 2.440972 8.098801 6.512841 5.238599 2.427612 1.395750 7.129183 6.597695 1.419898 0.000000 7.596736 6.948413 2.682869 2.087022 2.472711 1.107801 2.186235 2.642197 4.073335 5.018048 2.164388 4.907469 3.772325 2.759767 4.861414 6.369371 6.175354 4.334183 6.228840 6.894165 6.531220 5.716676 0.000000 6.834195 9.874158 3.566174 2.681782 4.796083 2.177721 1.111879 4.062014 4.998572 6.380142 2.869603 6.900988 6.168902 2.190845 4.918627 7.417952 8.315339 7.092018 6.213903 7.366896 9.011608 8.446605 3.095927 0.000000 8.381250 9.396493 2.593004 3.402446 4.881884 2.145859 1.105787 4.612990 5.863995 7.095710 2.655024 7.277254 6.252581 2.186864 6.144153 8.314682 8.619331 6.857454 7.514442 8.512261 9.062157 8.250689 2.573446 1.772509 0.000000 4.904262 8.563821 4.389858 1.018405 3.252098 2.142844 2.590082 2.083502 2.654536 4.076635 3.068896 4.823326 4.437274 3.138693 2.568954 5.033619 6.243817 5.650773 3.924240 4.994342 7.145306 6.867647 2.943158 2.397822 3.616039 0.000000 7.565550 8.669403 2.051064 2.857447 4.116224 2.200599 2.745621 3.800446 4.920026 6.054383 1.103948 6.263573 5.375654 4.254139 5.266496 7.221844 7.568872 6.080849 6.570151 7.458319 8.078516 7.398388 3.086597 2.615880 2.833554 3.096503 0.000000 7.662004 6.889191 2.137565 2.641877 2.743580 2.186965 3.508422 2.935298 4.186547 5.008417 1.106721 4.874732 3.838775 4.761466 4.988873 6.304433 6.070402 4.375018 6.270834 6.855337 6.420282 5.663861 2.546452 3.804680 3.716574 3.352860 1.805084 0.000000 8.028537 8.914100 4.429212 3.563528 4.651091 2.865400 2.194575 4.415784 5.483145 6.561558 4.219877 6.723208 5.825566 1.105669 5.816580 7.708387 7.979696 6.443008 7.078283 7.948392 8.435892 7.726940 2.594613 3.112329 2.531593 3.851537 4.757028 4.956093 0.000000 7.774885 10.512458 5.047616 4.082765 5.815051 3.540506 2.197154 5.233680 6.109900 7.382749 4.749719 7.830533 7.084101 1.104919 6.044287 8.383249 9.174378 7.888613 7.238728 8.339188 9.800249 9.198766 3.795950 2.518688 2.546872 3.933314 4.891678 5.661923 1.785645 0.000000 6.349151 9.341869 5.061554 2.824797 4.486047 2.857574 2.206977 3.760402 4.465863 5.695376 4.345279 6.227825 5.654563 1.105835 4.434073 6.648337 7.562935 6.615502 5.611805 6.632043 8.296219 7.855714 3.065868 2.585061 3.116967 2.693914 4.633250 4.995183 1.782387 1.787143 0.000000 2.981327 9.156421 6.251521 2.638698 4.142932 4.024441 4.433179 2.804460 2.204210 3.479012 4.852313 4.700570 4.902362 4.621977 1.093681 3.912169 5.995637 6.301893 2.146332 3.430480 7.169238 7.274843 4.659921 4.092505 5.498314 1.938241 4.785586 4.879340 5.337722 5.286485 3.819214 0.000000 5.072166 6.950940 9.008721 5.903889 4.971395 7.196127 8.324778 4.683563 3.455785 2.188741 7.737664 2.778377 4.201139 8.423255 3.912416 1.093553 2.715555 5.188393 3.409960 2.145525 4.067039 5.116230 7.186576 8.450094 9.263550 6.080309 8.130674 7.072510 8.592049 9.369885 7.622989 5.005216 0.000000 6.967782 5.069953 8.809316 6.330774 4.673184 7.347085 8.667060 4.958025 4.230859 2.808316 7.749938 2.191864 3.462778 8.825209 5.208102 2.733992 1.094515 3.923159 5.137118 4.079051 2.145204 3.410997 7.081930 9.009239 9.461109 6.809549 8.353482 6.944359 8.767828 9.868963 8.189911 6.258361 2.055237 0.000000 9.102467 3.049904 5.058235 4.769513 2.589622 4.675075 6.081363 3.931170 4.847289 4.649494 4.742404 3.459040 2.168853 6.517227 6.243517 5.953121 3.921067 1.092330 7.227384 7.121262 3.461617 2.184792 3.923131 6.850509 6.360519 5.760310 5.755720 4.048710 6.078685 7.593253 6.521323 6.717435 6.216751 5.015367 0.000000 3.027162 9.296817 9.776284 6.245984 6.227418 7.708260 8.509107 5.417893 3.941376 3.462775 8.362758 4.706969 5.934841 8.524268 3.441302 2.172681 5.088166 7.179847 2.185054 1.093309 6.479613 7.388310 7.981964 8.353198 9.557621 6.007866 8.483299 7.912726 8.954207 9.282897 7.582325 4.324280 2.474812 4.529615 8.094279 0.000000 9.307874 3.022647 9.079125 7.491645 5.333605 8.128574 9.554502 6.150569 5.952355 4.720413 8.346852 3.460143 3.943283 9.768535 7.189976 5.097957 2.175467 3.446634 7.402328 6.486078 1.092938 2.188488 7.605569 10.103258 10.144269 8.211396 9.138053 7.460799 9.472851 10.860222 9.342901 8.140781 4.528171 2.474294 4.363397 7.000641 0.000000 9.568128 7.177885 0.990446 4.033850 4.008558 2.767039 3.536432 4.538465 5.990926 6.786649 2.017197 6.401081 5.075330 4.638847 6.843536 8.179424 7.493017 5.126939 8.204009 8.812743 7.530319 6.440676 2.547635 4.237764 3.107424 4.802593 2.873188 2.343036 4.457508 5.393102 5.296864 6.624410 8.904908 8.496760 4.343444 9.899915 8.533453 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2098460 0.0847483 0.0624627</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= 247 248 248 248 248 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 13203 NPrTT= 66183 LenC2= 11821 LenP2D= 37398.</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= 254 RedAO= T EigKep= 3.33D-04 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 247 248 248 248 248 MxSgAt= 38 MxSgA2= 38.</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">-867.441442343198</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.508015055225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066572712027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.722710614901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.214695559676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.708436329070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.014274285831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.785484140312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077047811242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.789382703477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003898563165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.789617727038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000235023561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.789786780601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000169053563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.789790099962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003319361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.789790470895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000370933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.789790500589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.789790504295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.789790504473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.789790504507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.789790504529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-867.789790505</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.464037903125e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.265850550171e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.922694555104e+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=532916087.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215222 IEndB=      215222 NGot=   939524096 MDV=   414898570</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   414898570 LenY=   414833613</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=  32385 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">-4.07626642e-01 9.06222784e-01 4.39536446e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">35 35 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014365340 0.013867404 0.001749316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012833371 -0.012970238 -0.001566479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010083581 -0.024867241 -0.005567199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007625328 -0.009533472 0.005781727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003973444 0.000051306 0.000591046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001841316 0.008491580 -0.006446781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001721549 -0.010283317 -0.004261595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002119855 -0.000196640 -0.002350721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004900163 -0.010510308 -0.000276068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009808622 0.001834679 -0.000376651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003545090 0.006481659 -0.000310350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003090610 0.005087754 0.000297199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008081556 -0.009465472 0.000201132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003441565 0.000103115 0.006282504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006284487 -0.011012788 -0.000503563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009409360 -0.007441130 -0.000988185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008273675 0.010859952 0.001068418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016212005 -0.001888243 0.000511474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004802700 0.001594129 -0.000220614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001615990 0.012917856 0.001065428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012821814 -0.002540477 -0.000719059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007150423 0.005146486 0.000113250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005366463 0.007863560 -0.006546197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000646965 0.003521618 -0.002066545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003350010 0.004680381 0.001115525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002164285 0.001029043 0.000205854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001112584 0.006076557 0.003240664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000773257 0.005790796 0.001625839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003622272 -0.003887770 0.001269840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005183507 -0.000418325 0.002249442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002234211 0.006315279 0.001645290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001501841 0.003350151 0.000348775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000961040 0.002912201 0.000251139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003703374 -0.000445087 -0.000171034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000676903 0.000455693 0.000087224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000220705 0.000844393 0.000083875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002434792 0.000253068 -0.000069435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006341853 -0.004068152 0.002655514</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.024867241</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006048665</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">-867.797748863056</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.797764728093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015865037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.797764712365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000015727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.797764783615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.797764805167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.797764806952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.797764806935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.797764806950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-867.797764807</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.457849529902e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.243481899085e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.911811978044e+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=532916087.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215222 IEndB=      215222 NGot=   939524096 MDV=   414898570</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   414898570 LenY=   414833613</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=  32385 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="254">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                     <array dataType="xsd:string" dictRef="x:label" size="254">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="254">-18.762775 -14.037041 -13.997428 -9.996580 -9.982276 -9.967829 -9.956143 -9.950607 -9.948793 -9.944992 -9.944639 -9.943092 -9.941285 -9.936730 -9.932662 -9.926111 -9.923885 -9.918257 -9.904350 -9.890968 -0.929248 -0.906907 -0.847951 -0.820786 -0.796733 -0.772422 -0.751715 -0.730786 -0.712339 -0.710519 -0.687732 -0.665050 -0.655582 -0.606822 -0.591537 -0.589399 -0.573895 -0.552599 -0.542587 -0.520729 -0.499930 -0.475186 -0.464066 -0.453118 -0.445642 -0.438684 -0.428018 -0.417470 -0.409764 -0.408052 -0.398560 -0.396081 -0.391181 -0.387059 -0.383834 -0.357677 -0.355040 -0.352763 -0.349608 -0.336308 -0.329327 -0.325373 -0.317081 -0.308917 -0.306290 -0.302589 -0.287106 -0.279748 -0.270307 -0.264688 -0.255861 -0.251571 -0.246342 -0.225439 -0.220467 -0.214889 -0.191535 -0.092378 -0.086929 -0.061861 -0.050625 -0.047990 -0.026182 0.011690 0.016063 0.033080 0.041640 0.045160 0.046913 0.051751 0.055663 0.058498 0.070755 0.083421 0.087129 0.098708 0.101802 0.109654 0.122537 0.129363 0.134871 0.138075 0.141713 0.147143 0.150589 0.153042 0.157024 0.167306 0.169990 0.171127 0.180496 0.185326 0.194171 0.199739 0.201095 0.206128 0.215330 0.223905 0.232170 0.237994 0.242061 0.245970 0.256331 0.262939 0.265617 0.275456 0.276397 0.281870 0.287012 0.290881 0.300170 0.304403 0.310521 0.320435 0.321748 0.327747 0.331397 0.334264 0.337740 0.341758 0.346196 0.353022 0.353980 0.360552 0.372457 0.374408 0.377021 0.382287 0.391276 0.393917 0.396637 0.401898 0.404346 0.406720 0.413135 0.419385 0.422000 0.430781 0.438213 0.443265 0.452139 0.452972 0.454062 0.460991 0.470774 0.473541 0.480944 0.494338 0.512530 0.517491 0.537334 0.545037 0.559498 0.568389 0.572841 0.577299 0.590682 0.613828 0.629585 0.634862 0.639616 0.658266 0.660457 0.673836 0.722298 0.726037 0.742515 0.770164 0.779747 0.783844 0.808731 0.812893 0.830302 0.846430 0.851279 0.868988 0.884080 0.923763 0.933068 0.938848 0.956960 0.965719 0.972351 0.978692 0.998475 1.002445 1.015553 1.019545 1.034706 1.054465 1.075122 1.080592 1.099388 1.120079 1.126763 1.140186 1.158306 1.164113 1.181627 1.219504 1.228869 1.254138 1.277619 1.298441 1.345384 1.354287 1.364274 1.409994 1.472257 1.476943 1.598832 1.660900 7.474720 7.768182 22.245703 22.417567 22.476295 22.492392 22.545167 22.561734 22.585212 22.605233 22.620421 22.632685 22.655255 22.662744 22.695211 22.704595 22.727370 22.765355 22.789895 31.524234 31.589567 41.480259</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="254">29.119016 22.044996 22.044966 15.954752 15.956658 15.957077 15.953774 15.952730 15.953228 15.953206 15.958780 15.958912 15.954378 15.953839 15.952541 15.954127 15.954598 15.953055 15.957573 15.957604 2.512909 1.852115 1.798712 1.421165 1.406314 1.043381 1.034274 1.478826 1.318711 1.541188 1.689326 1.551548 1.550097 1.641698 1.478845 1.548688 1.523411 1.390126 1.411940 1.498093 1.225639 1.447881 1.393038 1.482766 1.257602 1.317504 1.432186 1.418663 1.251795 1.274220 1.317806 1.094203 1.216925 1.160926 1.167306 0.974414 1.374718 1.300829 1.134972 1.252240 1.415261 1.418112 1.284534 1.293695 1.057464 1.137629 1.097059 1.753073 0.756977 1.109939 0.757767 1.444333 0.936919 2.028975 1.888505 1.200414 1.679012 1.528852 1.455783 1.444873 1.488977 1.439541 1.521731 1.786536 0.907655 1.111104 0.432773 0.407709 0.535944 0.379399 0.691682 0.508163 1.412005 1.285997 1.068590 1.360967 1.309082 1.315219 1.299479 1.378035 1.373454 1.931914 1.511967 1.235435 1.342813 1.282923 1.364814 1.182478 1.087587 1.342011 1.353593 1.225986 1.305622 1.344997 1.549626 1.422695 1.759094 1.546048 1.217043 1.647280 1.337023 1.354569 1.301201 1.444118 1.623802 1.664223 1.437219 1.705465 1.420413 1.377283 1.766680 1.887015 1.485702 1.344705 1.672839 1.459240 1.352018 1.440983 1.596693 1.557248 1.634751 1.637458 1.666751 1.831446 2.035855 1.754840 2.019429 1.496143 1.674687 1.934976 2.122205 2.136007 1.583199 2.000866 2.173065 1.954527 1.837224 1.418496 2.227366 2.091257 1.457889 1.410452 1.876850 1.836043 1.399317 1.617276 2.548652 2.301818 1.624951 2.364550 1.633977 2.381556 2.145774 1.847129 2.371972 3.214390 2.458494 2.467846 2.611312 3.398499 2.158223 2.239981 2.167700 2.323321 2.181429 2.203995 2.305624 2.583267 2.325111 2.102391 2.286560 2.310180 2.517101 3.096028 2.444073 2.572192 2.908551 2.781205 3.042811 2.798703 2.891912 2.834403 2.783828 2.873748 2.927620 2.926362 2.860619 2.923088 2.784962 2.868116 2.629156 2.658775 2.694923 2.681297 2.746330 2.724433 2.738585 2.742507 2.954974 2.994125 2.926407 2.965993 2.759736 2.759773 2.944802 2.827553 3.006573 2.931138 3.367722 3.529504 4.061479 4.697115 3.368861 3.446917 57.404885 57.402217 57.413505 57.404659 57.401181 57.396664 57.403273 57.414218 57.400911 57.395196 57.388763 57.391810 57.398554 57.398157 57.398898 57.385578 57.379377 80.069422 80.070333 105.851496</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.457849529902D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3873.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-10T02:43:12.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">Br Br O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">0.031734 0.018033 -0.423002 -0.432405 -0.084586 -0.001353 -0.432273 -0.026321 0.211244 0.354583 -0.395431 0.285771 -0.038160 -0.692845 -0.258130 -0.368316 -0.352583 -0.276357 -0.305380 -0.216226 -0.235910 -0.243288 0.234457 0.193719 0.248074 0.307744 0.208232 0.241261 0.222517 0.224964 0.212278 0.212705 0.231490 0.220553 0.275439 0.254140 0.251430 0.342199</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">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="254">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="254">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                                dictRef="g:orbitalcoeff"
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                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  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="254">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="254">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="254">1.21462 0.78691 1.14002 1.16377 1.35396 0.34645 0.36358 0.55187 0.01779 0.02102 0.01976 1.21407 0.78378 1.16695 1.13974 1.35207 0.37075 0.34728 0.55576 0.02119 0.01931 0.02134 1.13236 0.85949 0.94767 0.90746 1.13691 0.98024 1.31642 0.36390 0.26771 0.52060 1.15910 0.83113 0.81500 0.75246 0.96635 0.96451 1.18850 0.10483 0.14364 0.49496 1.15962 0.83039 0.87068 0.76493 0.92404 1.12755 0.91048 -0.09244 0.27318 0.31727 1.17439 0.81407 0.73734 0.54234 0.92119 0.76054 0.90392 0.05711 0.07490 0.03201 1.17428 0.81422 0.72146 0.63703 0.86214 0.93560 0.86603 0.12088 0.22529 0.06348 1.17436 0.81388 0.77092 0.29247 0.86037 0.91183 0.78737 0.00938 0.20698 0.19572 1.17429 0.81377 0.74655 0.48664 0.92108 0.89513 0.80326 -0.27279 0.00454 0.21977 1.17434 0.81375 0.75193 0.46552 0.91356 0.92350 0.76899 -0.24035 -0.13588 0.21208 1.17444 0.81415 0.74364 0.63224 0.97652 0.69905 0.90081 0.26310 0.05284 0.12111 1.17427 0.81379 0.74677 0.45582 0.91630 0.90601 0.80611 -0.15969 -0.16857 0.22340 1.17437 0.81379 0.76358 0.40081 0.87053 0.92694 0.78357 0.06924 0.02053 0.21728 1.17425 0.81437 0.72438 0.68386 0.92225 0.91953 0.86198 0.22865 0.22304 0.12933 1.17433 0.81393 0.74873 0.55918 0.94142 0.90590 0.78257 0.13682 -0.02418 0.22947 1.17436 0.81398 0.75197 0.55496 0.94461 0.91445 0.76005 0.18344 0.04073 0.23650 1.17436 0.81399 0.75053 0.55947 0.91523 0.93955 0.76445 0.02677 0.17137 0.24468 1.17435 0.81396 0.75287 0.54130 0.90105 0.94720 0.77830 -0.05125 0.19289 0.21853 1.17451 0.81395 0.74385 0.70376 0.84666 0.86235 0.81854 0.04157 0.01218 0.26378 1.17439 0.81403 0.75549 0.53374 0.89580 0.95615 0.76224 -0.05145 0.15580 0.21899 1.17436 0.81406 0.75122 0.53951 0.95052 0.88964 0.78076 0.16931 -0.06438 0.22969 1.17454 0.81397 0.74794 0.69838 0.86639 0.84139 0.81308 0.00559 0.00347 0.27025 0.51076 0.25064 0.51324 0.30183 0.50897 0.24414 0.49928 0.19419 0.51624 0.27902 0.51338 0.24907 0.51007 0.27008 0.51056 0.26790 0.51084 0.27857 0.51641 0.26868 0.51679 0.24938 0.51784 0.25908 0.50990 0.21553 0.51188 0.23300 0.51253 0.23644 0.48914 0.16928</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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">Br Br O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">0.020249 0.007767 -0.432754 -0.420483 -0.085700 -0.017804 -0.420415 -0.023273 0.207748 0.352569 -0.377887 0.285786 -0.040644 -0.681652 -0.268169 -0.375042 -0.360412 -0.269196 -0.281160 -0.215174 -0.234680 -0.234993 0.238603 0.184930 0.246889 0.306524 0.204733 0.237553 0.219856 0.221535 0.210580 0.214910 0.233826 0.223082 0.274570 0.255117 0.251029 0.341582</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">-3.79386752e-01 1.01383258e+00 4.06971110e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9643 2.5769 1.0344</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9394</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-147.0803 -150.6056 -155.9676</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.3398 -3.5634 -5.5950</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.1375 0.6123 -4.7498 8.3398 -3.5634 -5.5950</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-63.7139 -16.0410 2.5995 47.8708 57.1625 17.9805 -13.5450 -6.9738 24.5719 23.8844</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7476.4429 -6413.4979 -690.5264 714.8332 249.8150 606.7188 -393.8738 298.0048 -351.3452 -2499.1218 -1452.2788 -1303.3739 -188.3745 -4.6662 187.4908</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">-867.7977648</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.655E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.363E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.0761561,0.4552006,-3.5313566,6.2004279,-2.6492668,-4.1597718</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H16Br2N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3793868 1.0138326 0.4069711</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-2.6327313"
                        y3="4.91374263"
                        z3="0.48881021">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000010445 0.000014713 -0.000005612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000007396 0.000003228 0.000006072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000020917 0.000035283 0.000016431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000047580 -0.000022416 -0.000052488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000053112 -0.000024594 0.000004995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000009501 0.000026167 0.000043910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000010552 -0.000033856 -0.000018696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000056098 0.000072183 0.000008382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000014011 -0.000039567 -0.000008519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000047577 0.000018790 -0.000003981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000014159 -0.000053963 -0.000026121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000011943 0.000042764 0.000002275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000039987 -0.000032127 -0.000000990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000008818 -0.000003484 0.000040082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000019354 -0.000006875 -0.000002187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000021525 -0.000051917 -0.000006852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000059591 0.000001829 -0.000000088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000034744 -0.000008929 0.000006016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000036153 -0.000064319 -0.000014375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000333 0.000057717 0.000001223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000036408 -0.000000116 0.000001199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000043217 0.000019655 0.000003717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000864 -0.000003485 -0.000003622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000005383 0.000010211 -0.000003052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000011434 -0.000000280 0.000013752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002378 0.000009142 0.000008975</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000852 0.000009385 0.000000715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000009368 0.000008820 0.000018922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000007137 -0.000001218 -0.000004909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001754 0.000005139 -0.000011027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000005642 0.000008130 -0.000004610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000008499 0.000006616 0.000005046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000305 0.000013470 -0.000002240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000014360 0.000001796 -0.000007923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000009128 0.000001593 0.000004767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000010005 -0.000001107 -0.000011258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000131 -0.000002808 -0.000002715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000032460 -0.000015571 0.000004784</array>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a2"
                        x3="5.13438668"
                        y3="-2.89783858"
                        z3="-0.42655124"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.65406616"
                        y3="-4.03167034"
                        z3="-1.58392125"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.13996238"
                        y3="-0.64383582"
                        z3="0.014586"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.12772229"
                        y3="-1.14620675"
                        z3="-0.12012012"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.5182359"
                        y3="-2.07051842"
                        z3="-0.0453701"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.90166989"
                        y3="-2.28533838"
                        z3="0.60261289"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.82891366"
                        y3="-0.20915592"
                        z3="-0.01150889"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.52794078"
                        y3="1.23322286"
                        z3="0.09083261"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.85146412"
                        y3="1.63890265"
                        z3="0.05737521"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.48825847"
                        y3="-2.57234261"
                        z3="-1.51607999"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.89019415"
                        y3="0.61598324"
                        z3="-0.05795466"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.46469601"
                        y3="-0.75809523"
                        z3="-0.13483602"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.91244739"
                        y3="-2.07892732"
                        z3="2.13200778"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.55101013"
                        y3="2.21774125"
                        z3="0.22089579"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.14678163"
                        y3="3.03237013"
                        z3="0.1465479"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.28524043"
                        y3="0.89925662"
                        z3="-0.09532736"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.44025465"
                        y3="-1.79654979"
                        z3="-0.24293273"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.21340182"
                        y3="3.57176306"
                        z3="0.30669401"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.13815006"
                        y3="3.99661565"
                        z3="0.26849006"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.24215494"
                        y3="-0.12106499"
                        z3="-0.20248396"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.79620823"
                        y3="-1.46717203"
                        z3="-0.27484827"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.74466022"
                        y3="-2.63085858"
                        z3="0.51572049"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.63999007"
                        y3="-1.60859664"
                        z3="0.11972752"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.22033034"
                        y3="-3.31466953"
                        z3="0.35422168"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.89703747"
                        y3="0.03653321"
                        z3="0.04750172"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.34372801"
                        y3="-2.16563197"
                        z3="-2.08305336"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.54291019"
                        y3="-2.2523254"
                        z3="-1.99434507"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.23862586"
                        y3="-2.80016316"
                        z3="2.63029312"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.92686159"
                        y3="-2.22474243"
                        z3="2.5449814"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.57495792"
                        y3="-1.06355346"
                        z3="2.41127163"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.60839678"
                        y3="1.94122734"
                        z3="0.26105153"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.18569728"
                        y3="3.37277636"
                        z3="0.12133901"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.64275205"
                        y3="1.93221179"
                        z3="-0.03917713"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.08795415"
                        y3="-2.8290195"
                        z3="-0.29838018"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.3870682"
                        y3="5.05907834"
                        z3="0.33584713"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.30932161"
                        y3="0.11330996"
                        z3="-0.22963289"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.82230815"
                        y3="-4.45875924"
                        z3="-1.25718445"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a38" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">408.0026999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H16Br2N2O/c1-2-12(9-22)20-17-15-7-10(18)3-5-13(15)14-6-4-11(19)8-16(14)21-17/h3-8,12,20,22H,2,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,7,20,21,16,17,15,18,11,19,22,6,10,12,9,13,8,1,2,4,5,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,21.2/rA:38BrBrONN2CCC3C3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4s5;s8;s9;s3s6;s10;s5s12;s7;s9;s10;s12;s13;s1s15;s16s19;s17;s2s18s21;s6;s7;s7;s4;s11;s11;s14;s14;s14;s15;s16;s17;s18;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2074</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000292398</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H16Br2N2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-2.63273"
                        y3="4.91374"
                        z3="0.48881"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="5.13439"
                        y3="-2.89784"
                        z3="-0.42655"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.65407"
                        y3="-4.03167"
                        z3="-1.58392"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.13996"
                        y3="-0.64384"
                        z3="0.01459"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.12772"
                        y3="-1.14621"
                        z3="-0.12012"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.51824"
                        y3="-2.07052"
                        z3="-0.04537"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.90167"
                        y3="-2.28534"
                        z3="0.60261"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.82891"
                        y3="-0.20916"
                        z3="-0.01151"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.52794"
                        y3="1.23322"
                        z3="0.09083"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.85146"
                        y3="1.6389"
                        z3="0.05738"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.48826"
                        y3="-2.57234"
                        z3="-1.51608"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.89019"
                        y3="0.61598"
                        z3="-0.05796"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.4647"
                        y3="-0.7581"
                        z3="-0.13484"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.91245"
                        y3="-2.07893"
                        z3="2.13201"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.55101"
                        y3="2.21774"
                        z3="0.2209"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.14678"
                        y3="3.03237"
                        z3="0.14655"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.28524"
                        y3="0.89926"
                        z3="-0.09533"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.44026"
                        y3="-1.79655"
                        z3="-0.24293"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.2134"
                        y3="3.57176"
                        z3="0.30669"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.13815"
                        y3="3.99662"
                        z3="0.26849"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.24216"
                        y3="-0.12107"
                        z3="-0.20248"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.79621"
                        y3="-1.46717"
                        z3="-0.27485"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.74466"
                        y3="-2.63086"
                        z3="0.51572"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.63999"
                        y3="-1.6086"
                        z3="0.11973"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.22033"
                        y3="-3.31467"
                        z3="0.35422"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.89704"
                        y3="0.03653"
                        z3="0.0475"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.34373"
                        y3="-2.16563"
                        z3="-2.08305"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.54291"
                        y3="-2.25232"
                        z3="-1.99435"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.23863"
                        y3="-2.80016"
                        z3="2.63029"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.92686"
                        y3="-2.22474"
                        z3="2.54498"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.57496"
                        y3="-1.06355"
                        z3="2.41127"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.6084"
                        y3="1.94123"
                        z3="0.26105"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.1857"
                        y3="3.37278"
                        z3="0.12134"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.64275"
                        y3="1.93221"
                        z3="-0.03918"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.08795"
                        y3="-2.82902"
                        z3="-0.29838"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.38707"
                        y3="5.05908"
                        z3="0.33585"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.30932"
                        y3="0.11331"
                        z3="-0.22963"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.82231"
                        y3="-4.45876"
                        z3="-1.25718"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a38" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
               </bondArray>
               <formula concise="C17H16Br2N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">408.0026999999998</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/C17H16Br2N2O/c1-2-12(9-22)20-17-15-7-10(18)3-5-13(15)14-6-4-11(19)8-16(14)21-17/h3-8,12,20,22H,2,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,7,20,21,16,17,15,18,11,19,22,6,10,12,9,13,8,1,2,4,5,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,21.2/rA:38BrBrONN2CCC3C3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4s5;s8;s9;s3s6;s10;s5s12;s7;s9;s10;s12;s13;s1s15;s16s19;s17;s2s18s21;s6;s7;s7;s4;s11;s11;s14;s14;s14;s15;s16;s17;s18;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19473.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=000292398-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">000292398</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">79 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">78.9183361 78.9183361 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">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 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">0.000218 0.000055 0.073538 0.024823</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">-6.682481e-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">1618.0872100257</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">582</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-2.632731"
                                 y3="4.913743"
                                 z3="0.48881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="5.134387"
                                 y3="-2.897839"
                                 z3="-0.426551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.654066"
                                 y3="-4.03167"
                                 z3="-1.583921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.139962"
                                 y3="-0.643836"
                                 z3="0.014586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.127722"
                                 y3="-1.146207"
                                 z3="-0.12012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.518236"
                                 y3="-2.070518"
                                 z3="-0.04537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.90167"
                                 y3="-2.285338"
                                 z3="0.602613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.828914"
                                 y3="-0.209156"
                                 z3="-0.011509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.527941"
                                 y3="1.233223"
                                 z3="0.090833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.851464"
                                 y3="1.638903"
                                 z3="0.057375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.488258"
                                 y3="-2.572343"
                                 z3="-1.51608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.890194"
                                 y3="0.615983"
                                 z3="-0.057955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.464696"
                                 y3="-0.758095"
                                 z3="-0.134836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.912447"
                                 y3="-2.078927"
                                 z3="2.132008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.55101"
                                 y3="2.217741"
                                 z3="0.220896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.146782"
                                 y3="3.03237"
                                 z3="0.146548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.28524"
                                 y3="0.899257"
                                 z3="-0.095327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.440255"
                                 y3="-1.79655"
                                 z3="-0.242933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.213402"
                                 y3="3.571763"
                                 z3="0.306694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.13815"
                                 y3="3.996616"
                                 z3="0.26849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.242155"
                                 y3="-0.121065"
                                 z3="-0.202484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.796208"
                                 y3="-1.467172"
                                 z3="-0.274848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.74466"
                                 y3="-2.630859"
                                 z3="0.51572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.63999"
                                 y3="-1.608597"
                                 z3="0.119728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.22033"
                                 y3="-3.31467"
                                 z3="0.354222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.897037"
                                 y3="0.036533"
                                 z3="0.047502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.343728"
                                 y3="-2.165632"
                                 z3="-2.083053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.54291"
                                 y3="-2.252325"
                                 z3="-1.994345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.238626"
                                 y3="-2.800163"
                                 z3="2.630293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.926862"
                                 y3="-2.224742"
                                 z3="2.544981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.574958"
                                 y3="-1.063553"
                                 z3="2.411272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.608397"
                                 y3="1.941227"
                                 z3="0.261052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.185697"
                                 y3="3.372776"
                                 z3="0.121339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.642752"
                                 y3="1.932212"
                                 z3="-0.039177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.087954"
                                 y3="-2.829019"
                                 z3="-0.29838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.387068"
                                 y3="5.059078"
                                 z3="0.335847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.309322"
                                 y3="0.11331"
                                 z3="-0.229633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.822308"
                                 y3="-4.458759"
                                 z3="-1.257184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a38" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                        </bondArray>
                        <formula concise="C17H16Br2N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">408.0026999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H16Br2N2O/c1-2-12(9-22)20-17-15-7-10(18)3-5-13(15)14-6-4-11(19)8-16(14)21-17/h3-8,12,20,22H,2,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,7,20,21,16,17,15,18,11,19,22,6,10,12,9,13,8,1,2,4,5,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,21.2/rA:38BrBrONN2CCC3C3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4s5;s8;s9;s3s6;s10;s5s12;s7;s9;s10;s12;s13;s1s15;s16s19;s17;s2s18s21;s6;s7;s7;s4;s11;s11;s14;s14;s14;s15;s16;s17;s18;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 11.053815 0.000000 9.182433 7.955192 0.000000 5.599499 7.628321 3.781130 0.000000 6.686845 5.313079 4.266961 2.326567 0.000000 7.005595 7.706646 2.496339 1.477196 2.803753 0.000000 7.310946 9.115079 3.063841 2.478693 4.249231 1.542699 0.000000 5.454188 6.554558 4.518326 1.381475 1.343508 2.513886 3.758924 0.000000 4.258492 7.028180 5.919823 2.475434 2.477112 3.859343 4.901453 1.476996 0.000000 4.801076 6.257767 6.865711 3.763158 2.883079 5.012508 6.187830 2.498747 1.438212 0.000000 7.751254 7.706993 1.470282 2.486642 3.290277 1.554257 2.562999 3.256042 4.572455 5.600366 0.000000 6.263110 4.796623 6.676792 4.223099 2.493088 5.162529 6.511505 2.841929 2.500100 1.462404 5.609135 0.000000 7.024784 4.257961 5.457137 3.609562 1.392245 4.194545 5.627982 2.361608 2.826106 2.481652 4.563461 1.440503 0.000000 7.296246 9.437269 4.382335 3.112019 4.718582 2.585512 1.543299 4.195102 5.156706 6.389148 3.947191 6.762331 5.983047 0.000000 2.917246 8.442919 6.597669 2.928831 3.774994 4.404042 5.094019 2.542688 1.425785 2.476626 5.180774 3.805952 4.251662 5.262137 0.000000 4.235732 7.169157 8.206195 4.933010 4.309304 6.285591 7.346624 3.799454 2.458604 1.427205 6.884087 2.536417 3.814167 7.460778 2.819083 0.000000 7.174935 4.236389 7.861635 5.641457 3.762241 6.519386 7.891796 4.261674 3.832302 2.548266 6.885044 1.424006 2.462267 8.101685 5.022719 3.030128 0.000000 8.443854 2.916316 5.722422 4.730058 2.405377 4.969982 6.416687 3.641544 4.254540 3.796943 5.149077 2.481350 1.428912 6.787997 5.679777 5.014303 2.828986 0.000000 1.961778 9.093285 7.966312 4.326097 4.923416 5.801886 6.451355 3.813716 2.446471 2.839327 6.534355 4.301385 5.110267 6.522799 1.398112 2.426326 5.248018 6.516908 0.000000 2.927020 8.542773 8.699498 5.175718 5.157495 6.630612 7.476278 4.324596 2.848084 2.472286 7.296159 3.821636 4.952744 7.536064 2.453553 1.400707 4.430595 6.254759 1.417269 0.000000 8.549341 2.925194 8.047302 6.407170 4.241021 7.037609 8.464877 5.075428 4.967288 3.829073 7.282359 2.468977 2.850379 8.705206 6.261791 4.432529 1.402935 2.460839 6.607522 5.832664 0.000000 9.090132 1.964827 7.063735 5.999981 3.685749 6.347353 7.790806 4.800386 5.111176 4.292970 6.500506 2.831866 2.440971 8.098800 6.512840 5.238598 2.427612 1.395750 7.129183 6.597695 1.419898 0.000000 7.596737 6.948413 2.682868 2.087022 2.472711 1.107801 2.186236 2.642197 4.073336 5.018048 2.164388 4.907469 3.772325 2.759767 4.861414 6.369371 6.175354 4.334183 6.228840 6.894166 6.531220 5.716676 0.000000 6.834196 9.874159 3.566174 2.681783 4.796083 2.177721 1.111878 4.062014 4.998572 6.380142 2.869604 6.900988 6.168902 2.190845 4.918627 7.417953 8.315338 7.092018 6.213903 7.366897 9.011608 8.446605 3.095927 0.000000 8.381251 9.396493 2.593004 3.402446 4.881884 2.145859 1.105788 4.612990 5.863995 7.095710 2.655024 7.277254 6.252581 2.186864 6.144153 8.314682 8.619330 6.857454 7.514442 8.512262 9.062157 8.250688 2.573445 1.772509 0.000000 4.904262 8.563821 4.389858 1.018405 3.252097 2.142844 2.590081 2.083501 2.654536 4.076634 3.068896 4.823325 4.437273 3.138693 2.568954 5.033619 6.243816 5.650773 3.924240 4.994342 7.145306 6.867646 2.943158 2.397823 3.616040 0.000000 7.565550 8.669404 2.051064 2.857447 4.116224 2.200599 2.745620 3.800445 4.920026 6.054383 1.103948 6.263573 5.375654 4.254139 5.266496 7.221844 7.568872 6.080849 6.570151 7.458319 8.078516 7.398388 3.086596 2.615880 2.833554 3.096503 0.000000 7.662004 6.889192 2.137565 2.641877 2.743579 2.186966 3.508423 2.935297 4.186547 5.008417 1.106721 4.874731 3.838775 4.761466 4.988872 6.304432 6.070401 4.375018 6.270834 6.855337 6.420281 5.663861 2.546452 3.804681 3.716574 3.352860 1.805085 0.000000 8.028537 8.914100 4.429212 3.563528 4.651090 2.865400 2.194575 4.415784 5.483144 6.561559 4.219877 6.723208 5.825566 1.105669 5.816580 7.708387 7.979696 6.443008 7.078283 7.948392 8.435892 7.726940 2.594613 3.112328 2.531592 3.851537 4.757027 4.956093 0.000000 7.774885 10.512459 5.047615 4.082766 5.815051 3.540506 2.197154 5.233680 6.109899 7.382749 4.749719 7.830533 7.084101 1.104919 6.044287 8.383249 9.174378 7.888614 7.238728 8.339188 9.800250 9.198766 3.795951 2.518687 2.546872 3.933314 4.891677 5.661923 1.785645 0.000000 6.349151 9.341870 5.061554 2.824797 4.486047 2.857574 2.206977 3.760402 4.465863 5.695376 4.345280 6.227825 5.654563 1.105835 4.434073 6.648337 7.562934 6.615503 5.611804 6.632043 8.296220 7.855714 3.065870 2.585061 3.116968 2.693914 4.633250 4.995184 1.782387 1.787144 0.000000 2.981328 9.156422 6.251521 2.638698 4.142932 4.024441 4.433178 2.804460 2.204210 3.479012 4.852313 4.700570 4.902362 4.621976 1.093682 3.912170 5.995637 6.301894 2.146332 3.430481 7.169238 7.274843 4.659921 4.092504 5.498314 1.938240 4.785586 4.879340 5.337721 5.286484 3.819213 0.000000 5.072165 6.950940 9.008720 5.903888 4.971395 7.196126 8.324777 4.683563 3.455785 2.188740 7.737663 2.778377 4.201138 8.423254 3.912416 1.093552 2.715554 5.188393 3.409960 2.145525 4.067039 5.116230 7.186576 8.450094 9.263550 6.080309 8.130673 7.072509 8.592049 9.369885 7.622989 5.005216 0.000000 6.967782 5.069953 8.809315 6.330774 4.673184 7.347085 8.667060 4.958026 4.230859 2.808316 7.749938 2.191865 3.462778 8.825209 5.208102 2.733991 1.094515 3.923160 5.137118 4.079051 2.145204 3.410997 7.081930 9.009239 9.461109 6.809549 8.353482 6.944359 8.767828 9.868963 8.189911 6.258361 2.055237 0.000000 9.102467 3.049905 5.058235 4.769512 2.589622 4.675075 6.081363 3.931170 4.847288 4.649494 4.742404 3.459039 2.168853 6.517226 6.243516 5.953121 3.921067 1.092329 7.227384 7.121262 3.461617 2.184791 3.923131 6.850509 6.360518 5.760309 5.755720 4.048709 6.078685 7.593253 6.521323 6.717434 6.216750 5.015367 0.000000 3.027161 9.296818 9.776283 6.245984 6.227417 7.708259 8.509106 5.417892 3.941375 3.462775 8.362758 4.706969 5.934840 8.524268 3.441302 2.172681 5.088165 7.179847 2.185054 1.093308 6.479612 7.388310 7.981964 8.353198 9.557620 6.007865 8.483298 7.912725 8.954206 9.282896 7.582325 4.324280 2.474812 4.529615 8.094278 0.000000 9.307874 3.022647 9.079125 7.491645 5.333606 8.128574 9.554503 6.150569 5.952356 4.720414 8.346852 3.460143 3.943283 9.768535 7.189976 5.097957 2.175467 3.446634 7.402329 6.486078 1.092938 2.188488 7.605569 10.103258 10.144269 8.211396 9.138053 7.460799 9.472852 10.860223 9.342902 8.140782 4.528171 2.474295 4.363398 7.000641 0.000000 9.568128 7.177885 0.990446 4.033849 4.008557 2.767039 3.536432 4.538465 5.990926 6.786649 2.017197 6.401080 5.075330 4.638847 6.843535 8.179424 7.493016 5.126939 8.204009 8.812743 7.530318 6.440675 2.547633 4.237764 3.107423 4.802593 2.873188 2.343037 4.457508 5.393102 5.296865 6.624409 8.904907 8.496760 4.343444 9.899915 8.533453 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H16Br2N2O</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="5.281971"
                                 y3="-1.713335"
                                 z3="-0.085185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-5.740666"
                                 y3="-0.910337"
                                 z3="0.123384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.742977"
                                 y3="5.095286"
                                 z3="-1.373504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.239769"
                                 y3="2.161402"
                                 z3="-0.047612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.805387"
                                 y3="1.052914"
                                 z3="-0.008849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.587581"
                                 y3="3.486154"
                                 z3="-0.005289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.551762"
                                 y3="4.539216"
                                 z3="0.578951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.535457"
                                 y3="0.973002"
                                 z3="-0.036475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.260202"
                                 y3="-0.313943"
                                 z3="-0.042406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.484874"
                                 y3="-1.52523"
                                 z3="-0.032184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.090948"
                                 y3="3.885387"
                                 z3="-1.422922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.974334"
                                 y3="-1.434424"
                                 z3="0.000872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.558416"
                                 y3="-0.117775"
                                 z3="0.019116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.847161"
                                 y3="4.348202"
                                 z3="2.081623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.684067"
                                 y3="-0.386533"
                                 z3="-0.056591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.180654"
                                 y3="-2.771254"
                                 z3="-0.047301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.841637"
                                 y3="-2.563699"
                                 z3="0.018689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.979564"
                                 y3="0.026052"
                                 z3="0.057111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.322005"
                                 y3="-1.630555"
                                 z3="-0.069239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.579639"
                                 y3="-2.837841"
                                 z3="-0.066986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.236854"
                                 y3="-2.421299"
                                 z3="0.054986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.786877"
                                 y3="-1.1124"
                                 z3="0.074136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.303159"
                                 y3="3.384018"
                                 z3="0.645383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.499731"
                                 y3="4.528336"
                                 z3="-0.002004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.09511"
                                 y3="5.530793"
                                 z3="0.402852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.255691"
                                 y3="2.145734"
                                 z3="-0.116929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.942446"
                                 y3="4.157216"
                                 z3="-2.070811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.458478"
                                 y3="3.036327"
                                 z3="-1.872435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.920179"
                                 y3="4.434558"
                                 z3="2.678072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.555582"
                                 y3="5.113288"
                                 z3="2.447178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.283643"
                                 y3="3.353899"
                                 z3="2.290711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.30232"
                                 y3="0.515625"
                                 z3="-0.052979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.619444"
                                 y3="-3.709804"
                                 z3="-0.042631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.43101"
                                 y3="-3.578181"
                                 z3="0.005484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.393719"
                                 y3="1.036724"
                                 z3="0.07127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.092232"
                                 y3="-3.803477"
                                 z3="-0.077789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.88864"
                                 y3="-3.298514"
                                 z3="0.068517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.61393"
                                 y3="4.86109"
                                 z3="-0.964144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a38" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                        </bondArray>
                        <formula concise="C17H16Br2N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">408.0026999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H16Br2N2O/c1-2-12(9-22)20-17-15-7-10(18)3-5-13(15)14-6-4-11(19)8-16(14)21-17/h3-8,12,20,22H,2,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,7,20,21,16,17,15,18,11,19,22,6,10,12,9,13,8,1,2,4,5,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,21.2/rA:38BrBrONN2CCC3C3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4s5;s8;s9;s3s6;s10;s5s12;s7;s9;s10;s12;s13;s1s15;s16s19;s17;s2s18s21;s6;s7;s7;s4;s11;s11;s14;s14;s14;s15;s16;s17;s18;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2098460 0.0847483 0.0624627</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= 13203 NPrTT= 66183 LenC2= 11821 LenP2D= 37398.</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= 254 RedAO= T EigKep= 3.33D-04 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 247 247 247 248 248 MxSgAt= 38 MxSgA2= 38.</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">-867.468379288180</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.524429302212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056050014032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.729576004501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.205146702289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.710769329668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.018806674833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.793547491006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082778161338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.797210314641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003662823635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.797448958654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000238644013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.797619210087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000170251434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.797624216935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005006847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.797624604937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000388002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.797624641071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.797624646820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.797624647114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.797624647215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.797624647205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-867.797624647</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.457855294643e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.243483164417e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.911812800279e+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">IVT=      215638 IEndB=      215638 NGot=   402653184 MDV=   402518957</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402518957 LenY=   402454000</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">Fock matrices will be formed incrementally for  20 cycles.</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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 402652546 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 800000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">116 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 1.12D+03 1.67D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 116 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 2.25D+02 2.60D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 2.23D+00 2.51D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 2.87D-03 5.95D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 6.19D-07 7.76D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 4.68D-11 8.43D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 6.32D-15 5.92D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 560 with 117 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 265.69 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">419.891 7.438 268.244 -2.483 -0.280 108.949</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">777.549 30.048 511.249 -13.974 -3.819 162.587</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">PT5657.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-10T03:06:54.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-18.76277 -14.03702 -13.99743 -9.99657 -9.98227 -9.96782 -9.95614 -9.95059 -9.94877 -9.94498 -9.94462 -9.94309 -9.94128 -9.93672 -9.93265 -9.92610 -9.92388 -9.91825 -9.90434 -9.89096 -0.92924 -0.90690 -0.84794 -0.82078 -0.79673 -0.77242 -0.75171 -0.73078 -0.71233 -0.71052 -0.68773 -0.66505 -0.65558 -0.60682 -0.59153 -0.58939 -0.57389 -0.55259 -0.54258 -0.52072 -0.49992 -0.47518 -0.46406 -0.45311 -0.44564 -0.43868 -0.42801 -0.41747 -0.40976 -0.40805 -0.39856 -0.39607 -0.39118 -0.38705 -0.38383 -0.35767 -0.35504 -0.35276 -0.34960 -0.33630 -0.32932 -0.32537 -0.31708 -0.30891 -0.30629 -0.30259 -0.28711 -0.27975 -0.27029 -0.26469 -0.25585 -0.25157 -0.24634 -0.22544 -0.22047 -0.21489 -0.19153</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="177">-0.09237 -0.08693 -0.06186 -0.05061 -0.04798 -0.02617 0.01170 0.01606 0.03308 0.04172 0.04518 0.04695 0.05183 0.05568 0.05854 0.07078 0.08343 0.08714 0.09872 0.10182 0.10967 0.12256 0.12937 0.13489 0.13808 0.14172 0.14715 0.15060 0.15305 0.15704 0.16731 0.17003 0.17114 0.18051 0.18534 0.19420 0.19976 0.20111 0.20613 0.21535 0.22392 0.23223 0.23801 0.24212 0.24597 0.25639 0.26296 0.26567 0.27551 0.27642 0.28189 0.28707 0.29097 0.30018 0.30441 0.31053 0.32047 0.32175 0.32778 0.33147 0.33429 0.33774 0.34176 0.34619 0.35304 0.35404 0.36058 0.37243 0.37440 0.37702 0.38230 0.39131 0.39392 0.39665 0.40190 0.40439 0.40673 0.41313 0.41934 0.42202 0.43082 0.43822 0.44326 0.45212 0.45297 0.45407 0.46099 0.47077 0.47349 0.48095 0.49433 0.51254 0.51747 0.53731 0.54498 0.55949 0.56843 0.57285 0.57728 0.59067 0.61379 0.62955 0.63485 0.63959 0.65825 0.66047 0.67382 0.72229 0.72601 0.74249 0.77015 0.77974 0.78382 0.80870 0.81287 0.83029 0.84643 0.85125 0.86897 0.88408 0.92376 0.93308 0.93885 0.95699 0.96571 0.97245 0.97878 0.99851 1.00244 1.01552 1.01955 1.03471 1.05448 1.07512 1.08059 1.09939 1.12011 1.12675 1.14020 1.15829 1.16409 1.18167 1.21958 1.22885 1.25411 1.27765 1.29849 1.34539 1.35433 1.36427 1.40999 1.47224 1.47692 1.59875 1.66091 7.47474 7.76822 22.24571 22.41758 22.47630 22.49240 22.54518 22.56175 22.58521 22.60524 22.62043 22.63270 22.65526 22.66275 22.69522 22.70461 22.72738 22.76537 22.78991 31.52425 31.58957 41.48026</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">Br Br O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">0.020311 0.007756 -0.432746 -0.420403 -0.085866 -0.017661 -0.420402 -0.023187 0.207938 0.352794 -0.377880 0.285800 -0.040371 -0.681701 -0.268278 -0.375231 -0.360496 -0.269353 -0.281248 -0.215185 -0.234742 -0.235018 0.238578 0.184897 0.246869 0.306469 0.204716 0.237537 0.219854 0.221545 0.210593 0.214922 0.233827 0.223069 0.274587 0.255097 0.251023 0.341586</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Br Br O N N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.020311 0.007756 -0.091160 -0.113934 -0.085866 0.220917 0.011365 -0.023187 0.207938 0.352794 0.064373 0.285800 -0.040371 -0.029709 -0.053356 -0.141404 -0.137427 0.005233 -0.281248 0.039912 0.016281 -0.235018</array>
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                  </module>
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">9.87169317e-01 -5.25788110e-01 2.95336437e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.19890866e+02 7.43797205e+00 2.68243882e+02 -2.48291164e+00 -2.79738449e-01 1.08948943e+02</array>
                  </module>
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               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.8384 -3.6848 0.0001 0.0005 0.0005 2.5528 16.0943 25.5133 39.7515</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        <array dataType="xsd:double" id="a1.59" size="3">-0.000075004 -0.000058615 -0.000034417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">-0.000068637 -0.000038005 -0.000009909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">0.000009594 0.000060353 0.000026297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">-0.000059536 -0.000031902 0.000040835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">0.000081922 0.000025919 0.000062911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">-0.000000604 0.000002989 0.000002949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">0.000072818 0.000012948 -0.000008048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.66" size="3">0.000036793 -0.000021333 -0.000026070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.67" size="3">-0.000006478 0.000011749 0.000002031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.68" size="3">-0.000011049 0.000046152 0.000064987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.69" size="3">-0.000120335 -0.000037677 0.000006564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.70" size="3">-0.000036252 -0.000025295 0.000017768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.71" size="3">-0.000000010 0.000002406 0.000000146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.72" size="3">-0.000003466 0.000066852 0.000014039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.73" size="3">-0.000030110 0.000062972 -0.000015678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.74" size="3">0.000059951 -0.000014386 -0.000009695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.75" size="3">0.000034657 0.000025252 0.000045810</array>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a2"
                        x3="5.134387"
                        y3="-2.897839"
                        z3="-0.426551"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.654066"
                        y3="-4.03167"
                        z3="-1.583921"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.139962"
                        y3="-0.643836"
                        z3="0.014586"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.127722"
                        y3="-1.146207"
                        z3="-0.12012"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.518236"
                        y3="-2.070518"
                        z3="-0.04537"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.90167"
                        y3="-2.285338"
                        z3="0.602613"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.828914"
                        y3="-0.209156"
                        z3="-0.011509"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.527941"
                        y3="1.233223"
                        z3="0.090833"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.851464"
                        y3="1.638903"
                        z3="0.057375"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.488258"
                        y3="-2.572343"
                        z3="-1.51608"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.890194"
                        y3="0.615983"
                        z3="-0.057955"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.464696"
                        y3="-0.758095"
                        z3="-0.134836"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.912447"
                        y3="-2.078927"
                        z3="2.132008"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.55101"
                        y3="2.217741"
                        z3="0.220896"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.146782"
                        y3="3.03237"
                        z3="0.146548"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.28524"
                        y3="0.899257"
                        z3="-0.095327"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.440255"
                        y3="-1.79655"
                        z3="-0.242933"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.213402"
                        y3="3.571763"
                        z3="0.306694"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.13815"
                        y3="3.996616"
                        z3="0.26849"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.242155"
                        y3="-0.121065"
                        z3="-0.202484"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.796208"
                        y3="-1.467172"
                        z3="-0.274848"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.74466"
                        y3="-2.630859"
                        z3="0.51572"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.63999"
                        y3="-1.608597"
                        z3="0.119728"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.22033"
                        y3="-3.31467"
                        z3="0.354222"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.897037"
                        y3="0.036533"
                        z3="0.047502"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.343728"
                        y3="-2.165632"
                        z3="-2.083053"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.54291"
                        y3="-2.252325"
                        z3="-1.994345"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.238626"
                        y3="-2.800163"
                        z3="2.630293"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.926862"
                        y3="-2.224742"
                        z3="2.544981"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.574958"
                        y3="-1.063553"
                        z3="2.411272"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.608397"
                        y3="1.941227"
                        z3="0.261052"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.185697"
                        y3="3.372776"
                        z3="0.121339"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.642752"
                        y3="1.932212"
                        z3="-0.039177"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.087954"
                        y3="-2.829019"
                        z3="-0.29838"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.387068"
                        y3="5.059078"
                        z3="0.335847"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.309322"
                        y3="0.11331"
                        z3="-0.229633"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.822308"
                        y3="-4.458759"
                        z3="-1.257184"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a38" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">408.0026999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H16Br2N2O/c1-2-12(9-22)20-17-15-7-10(18)3-5-13(15)14-6-4-11(19)8-16(14)21-17/h3-8,12,20,22H,2,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,7,20,21,16,17,15,18,11,19,22,6,10,12,9,13,8,1,2,4,5,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,21.2/rA:38BrBrONN2CCC3C3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4s5;s8;s9;s3s6;s10;s5s12;s7;s9;s10;s12;s13;s1s15;s16s19;s17;s2s18s21;s6;s7;s7;s4;s11;s11;s14;s14;s14;s15;s16;s17;s18;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
