<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000219767</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-6.10874"
                        y3="2.64891"
                        z3="0.21301"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.53192"
                        y3="-0.55338"
                        z3="-0.00015"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.15361"
                        y3="-0.97091"
                        z3="0.05453"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.19387"
                        y3="-1.89288"
                        z3="-0.0503"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.22629"
                        y3="1.59945"
                        z3="0.10913"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.19111"
                        y3="1.23831"
                        z3="0.12377"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.25775"
                        y3="-0.68906"
                        z3="0.03087"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.36907"
                        y3="0.23113"
                        z3="0.0519"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.05183"
                        y3="-0.12107"
                        z3="0.07075"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.91737"
                        y3="-0.14495"
                        z3="-0.01792"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.85195"
                        y3="-1.99611"
                        z3="-0.03192"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.54485"
                        y3="-0.63771"
                        z3="0.0867"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.26373"
                        y3="1.17327"
                        z3="0.32001"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.90509"
                        y3="-1.08306"
                        z3="-0.37395"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.05727"
                        y3="2.02173"
                        z3="0.13983"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.04036"
                        y3="0.67544"
                        z3="0.12882"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.43828"
                        y3="-1.73534"
                        z3="0.07205"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.6097"
                        y3="1.5474"
                        z3="0.29366"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.24267"
                        y3="-0.68701"
                        z3="-0.38951"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.59913"
                        y3="0.62506"
                        z3="-0.05833"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.42238"
                        y3="0.86168"
                        z3="0.15565"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.8123"
                        y3="-1.50723"
                        z3="0.0998"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.3220"
                        y3="-0.20359"
                        z3="0.14207"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.34589"
                        y3="-2.9485"
                        z3="-0.06099"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.94213"
                        y3="-1.97312"
                        z3="0.01662"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.50287"
                        y3="1.90946"
                        z3="0.59582"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.63126"
                        y3="-2.10861"
                        z3="-0.63084"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.2341"
                        y3="3.11147"
                        z3="0.1837"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.36268"
                        y3="1.53994"
                        z3="0.14078"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.06642"
                        y3="-2.75713"
                        z3="0.03963"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.88448"
                        y3="2.5704"
                        z3="0.55197"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.01304"
                        y3="-1.40787"
                        z3="-0.66341"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.64508"
                        y3="0.92618"
                        z3="-0.07501"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.50073"
                        y3="-2.35362"
                        z3="0.08858"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.39808"
                        y3="-0.03451"
                        z3="0.16368"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
               </bondArray>
               <formula concise="C17H12BrN5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">354.11939999999976</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/C17H12BrN5/c18-12-5-4-6-13(9-12)22-16-15-10-21-23(17(15)20-11-19-16)14-7-2-1-3-8-14/h1-11,22H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,22,23,17,13,14,16,11,15,21,12,10,7,9,8,1,6,5,4,3,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:35BrNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s2;s4s7;s3;s10;s10;s5s6;s12;s12;s13;s14;s18s19;s1s16;s17;s21s22;s11;s3;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;/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-9254.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=000219767.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">000219767</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">79 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">78.9183361 14.0030740 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">3 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 2 2 3 3 3 4 5 5 6 6 7 7 7 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">21 4 8 10 9 12 25 11 8 15 9 15 8 9 11 13 14 24 16 17 18 26 19 27 28 21 29 22 30 20 31 20 32 33 23 23 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.9154 1.3824 1.4037 1.4445 1.3916 1.4309 1.025 1.346 1.3769 1.3516 1.3675 1.3783 1.443 1.428 1.4371 1.4042 1.408 1.0789 1.4042 1.4154 1.3972 1.0941 1.3951 1.0921 1.1049 1.3948 1.0985 1.3931 1.0878 1.3977 1.0903 1.3994 1.09 1.0886 1.3944 1.4004 1.0911 1.0895</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">4 4 8 9 9 12 2 8 9 8 8 9 2 2 5 3 3 6 2 2 13 4 4 7 3 3 16 10 10 18 10 10 19 5 5 6 12 12 21 12 12 22 13 13 20 14 14 20 18 18 19 1 1 16 17 17 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">8 10 10 12 25 25 11 15 15 9 11 11 5 7 7 6 7 7 13 14 14 7 24 24 16 17 17 18 26 26 19 27 27 6 28 28 21 29 29 22 30 30 20 31 31 20 32 32 19 33 33 16 23 23 23 34 34 22 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">109.8957 120.5346 129.567 128.8532 115.7353 115.4113 108.5182 114.1986 118.7962 116.8865 105.1997 137.9136 130.0032 106.3237 123.6729 121.7957 118.8725 119.3318 119.9363 119.1803 120.8833 110.0626 122.3415 127.5958 124.1616 115.6524 120.186 118.9746 121.3873 119.637 119.0963 120.6148 120.2884 127.1135 117.4555 115.4309 118.3661 121.2378 120.3961 119.6962 120.8613 119.4425 120.6621 119.3104 120.0275 120.5153 119.5172 119.9674 119.8678 120.0995 120.0327 118.7009 118.8137 122.4854 120.7987 119.6764 119.5249 118.4675 121.2299 120.3026</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="88">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">8 10 4 4 10 10 4 4 8 8 12 12 25 25 9 9 25 25 2 2 15 15 8 8 15 15 9 9 9 9 11 11 8 8 11 11 8 8 9 9 2 2 14 14 2 2 13 13 3 3 17 17 3 3 16 16 10 10 26 26 10 10 27 27 12 12 29 29 12 12 30 30 13 13 31 31 14 14 32 32 1 1 16 16 17 17 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">4 4 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 11 11 8 8 15 15 9 9 15 15 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">11 11 5 7 5 7 13 14 13 14 6 7 6 7 16 17 16 17 7 24 2 7 6 28 3 7 5 28 2 5 2 5 3 6 3 6 4 24 4 24 18 26 18 26 19 27 19 27 21 29 21 29 22 30 22 30 20 31 20 31 20 32 20 32 1 23 1 23 23 34 23 34 19 33 19 33 18 33 18 33 22 35 22 35 21 35 21 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">-0.0141 -179.4762 -179.8844 -0.0507 -0.4855 179.3482 -166.2832 13.5958 14.373 -165.7481 0.0077 -179.9967 -179.8302 0.1654 0.693 -179.3808 -179.4687 0.4576 0.0748 -179.8683 179.5815 -0.2267 0.2044 -179.8617 179.868 -0.1276 -0.0313 -179.9664 -179.7591 0.0878 0.0912 179.9381 -179.8973 0.0984 0.3182 -179.6861 -0.1039 179.8355 179.6969 -0.3637 -179.8783 -0.2559 0.2448 179.8672 -179.9502 -0.2048 -0.0724 179.673 179.9338 -0.0777 0.0107 179.9992 -179.9381 0.0791 -0.0087 -179.9915 -0.2354 179.8064 -179.8645 0.1773 -0.1127 179.9558 -179.8589 0.2096 -179.9947 -0.0046 0.0167 -179.9932 0.0004 -179.9949 179.9834 -0.0119 0.0547 -179.9467 -179.9874 0.0112 0.1224 -179.8762 -179.9465 0.055 179.9866 -0.0152 -0.0035 179.9947 0.0056 -179.9926 -179.999 0.0027</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">196</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 13041 NPrTT= 67299 LenC2= 10696 LenP2D= 34099.</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= 255 RedAO= T EigKep= 6.63D-04 NBF= 255</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 7 out of a maximum of 196</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="99">0.00310 0.01282 0.01403 0.01543 0.01608 0.01646 0.01682 0.01739 0.01765 0.01803 0.01831 0.01849 0.01956 0.01968 0.02022 0.02036 0.02065 0.02079 0.02095 0.02102 0.02111 0.02115 0.02117 0.02118 0.02121 0.02125 0.02129 0.02137 0.02150 0.02161 0.02166 0.03536 0.12348 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16013 0.16029 0.16072 0.17800 0.21935 0.22000 0.22016 0.22306 0.23238 0.23472 0.23650 0.24114 0.24317 0.24640 0.24988 0.25000 0.25026 0.25047 0.25359 0.30943 0.33192 0.33797 0.34327 0.34420 0.34584 0.34697 0.34790 0.34842 0.34948 0.35007 0.35227 0.36320 0.37627 0.38195 0.39662 0.40192 0.40946 0.41522 0.41679 0.41808 0.43282 0.43631 0.43830 0.44501 0.44948 0.45260 0.45659 0.45964 0.46297 0.46499 0.46779 0.47509 0.48974 0.50406 0.51894 0.53053 0.53949 0.60264</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.34600578D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00087379 0.00000213 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000113 0.00000073 0.00000073</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="186">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="186">3.71509 2.66187 2.63407 2.71687 2.61721 2.68546 1.93154 2.56009 2.59081 2.56554 2.58437 2.59178 2.70804 2.71259 2.70783 2.67842 2.67751 2.05862 2.68631 2.68880 2.66688 2.06429 2.66356 2.06358 2.06701 2.65723 2.06087 2.65928 2.07372 2.67060 2.07017 2.67323 2.07012 2.06971 2.66337 2.67353 2.06888 2.06505 1.93124 2.07495 2.27700 2.28961 1.99968 1.99389 1.85305 1.97023 2.06274 2.03110 1.83699 2.41509 2.24139 1.86122 2.18057 2.11089 2.08811 2.08418 2.10209 2.07343 2.10767 1.94227 2.06490 2.27602 2.15461 2.03710 2.09147 2.07717 2.09020 2.11581 2.08249 2.08234 2.11836 2.23754 2.02980 2.01584 2.06288 2.07990 2.14040 2.09809 2.09561 2.08949 2.10973 2.07802 2.09544 2.10543 2.08179 2.09596 2.08388 2.09997 2.09934 2.06240 2.07186 2.14893 2.10935 2.08960 2.08424 2.05566 2.11442 2.11310 -0.00247 3.13941 3.14070 0.00021 -0.00123 3.14147 3.12403 -0.01590 -0.01721 3.12604 -0.00300 3.13746 3.13949 -0.00324 -0.00242 3.14002 3.13828 -0.00246 0.00381 -3.14080 -3.13864 0.00166 -0.00249 3.14041 -3.14015 0.00258 0.00040 3.14070 3.14152 0.00099 0.00200 -3.13853 3.13955 -0.00317 -0.00506 3.13541 -0.00369 3.14139 3.14070 0.00259 -3.13898 0.00440 0.00093 -3.13888 3.13937 -0.00139 -0.00055 -3.14132 -3.13952 0.00255 0.00120 -3.13992 3.13993 -0.00160 -0.00084 3.14081 -0.00042 3.14115 3.13936 -0.00226 -0.00033 3.14136 3.14042 -0.00108 3.14092 -0.00077 -0.00116 3.14033 0.00000 3.14155 3.14153 -0.00010 -0.00044 3.14148 3.14118 -0.00009 0.00082 -3.14110 -3.14087 0.00040 3.14144 0.00028 -0.00005 -3.14121 0.00045 -3.14158 -3.14111 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="186">0.00000 -0.00031 0.00012 0.00004 -0.00016 -0.00016 0.00001 0.00002 -0.00005 -0.00001 -0.00001 0.00007 -0.00015 0.00009 0.00004 0.00001 0.00004 0.00003 -0.00004 0.00007 0.00005 -0.00001 0.00006 0.00000 -0.00004 0.00010 0.00000 0.00000 0.00006 0.00007 0.00002 0.00005 0.00002 0.00003 0.00002 0.00010 0.00001 0.00002 0.00004 0.00001 -0.00005 -0.00005 0.00004 0.00001 0.00001 0.00001 -0.00006 -0.00006 -0.00003 0.00009 -0.00006 -0.00001 0.00007 -0.00013 0.00008 0.00005 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00012 0.00008 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00014 0.00010 -0.00007 -0.00004 -0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00003 -0.00002 0.00003 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00020 -0.00006 0.00002 -0.00002 0.00003 -0.00003 0.00004 -0.00001 -0.00002 0.00004 -0.00003 0.00000 -0.00008 -0.00005 -0.00003 0.00001 0.00003 0.00008 0.00017 0.00002 0.00011 -0.00004 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="186">0.00034 0.00017 0.00000 0.00014 -0.00001 0.00005 0.00002 0.00011 -0.00008 0.00000 -0.00019 -0.00009 0.00029 0.00000 -0.00014 0.00002 0.00003 -0.00002 0.00007 -0.00004 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00004 0.00003 -0.00003 -0.00008 -0.00012 -0.00003 -0.00005 -0.00004 -0.00004 0.00001 0.00000 -0.00001 -0.00007 -0.00037 0.00027 0.00010 -0.00044 0.00009 0.00035 0.00039 -0.00012 -0.00013 0.00002 0.00008 -0.00010 -0.00005 0.00015 -0.00009 -0.00022 0.00017 0.00005 -0.00003 0.00016 -0.00013 -0.00024 0.00009 0.00015 -0.00017 0.00017 0.00000 0.00009 -0.00008 -0.00001 0.00002 0.00002 -0.00003 0.00028 -0.00016 -0.00012 0.00003 -0.00008 0.00005 -0.00001 0.00002 -0.00001 0.00000 0.00006 -0.00006 0.00006 0.00001 -0.00007 -0.00004 -0.00001 0.00004 0.00006 0.00001 -0.00008 -0.00001 -0.00002 0.00003 0.00006 -0.00003 -0.00003 0.00241 0.00211 -0.00125 -0.00072 -0.00089 -0.00036 0.00400 0.00363 0.00362 0.00325 -0.00031 0.00056 -0.00056 0.00032 -0.00012 -0.00006 0.00012 0.00018 -0.00318 -0.00090 0.00037 -0.00025 0.00042 -0.00043 0.00076 -0.00011 -0.00025 0.00059 -0.00056 -0.00006 -0.00116 -0.00065 -0.00062 0.00024 0.00025 0.00111 0.00276 0.00013 0.00196 -0.00068 -0.00021 -0.00032 0.00017 0.00005 0.00025 0.00014 -0.00012 -0.00023 0.00004 -0.00007 -0.00002 -0.00013 -0.00002 -0.00001 0.00004 0.00005 -0.00009 0.00006 0.00002 0.00017 -0.00001 0.00014 0.00010 0.00025 -0.00004 -0.00001 0.00008 0.00010 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 0.00011 -0.00019 -0.00004 0.00009 -0.00006 -0.00006 -0.00021 0.00005 0.00004 0.00003 0.00002 -0.00001 0.00000 -0.00003 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="186">-0.00054 -0.00095 0.00023 -0.00008 -0.00015 -0.00023 -0.00005 -0.00020 0.00000 -0.00009 0.00019 0.00029 -0.00062 0.00014 0.00037 -0.00005 -0.00002 0.00008 -0.00025 0.00019 0.00013 -0.00004 0.00015 0.00004 -0.00009 0.00030 -0.00006 0.00007 0.00021 0.00029 0.00008 0.00017 0.00010 0.00011 0.00007 0.00016 0.00004 0.00015 0.00061 -0.00023 -0.00038 0.00033 0.00010 -0.00042 -0.00041 0.00019 0.00003 -0.00018 -0.00014 0.00032 0.00004 -0.00030 0.00026 -0.00003 -0.00005 0.00008 0.00011 -0.00033 0.00022 0.00024 0.00017 -0.00040 -0.00004 -0.00005 0.00009 -0.00014 0.00018 -0.00004 0.00000 -0.00006 0.00006 -0.00038 0.00037 0.00002 0.00002 0.00026 -0.00028 -0.00007 -0.00002 0.00009 0.00001 -0.00012 0.00011 -0.00013 0.00001 0.00012 0.00004 0.00003 -0.00007 -0.00009 0.00015 -0.00006 0.00002 0.00008 -0.00010 -0.00001 0.00005 -0.00004 0.00100 0.00047 -0.00031 -0.00010 0.00030 0.00051 -0.00194 -0.00180 -0.00259 -0.00245 -0.00019 0.00005 0.00004 0.00028 0.00046 0.00034 0.00023 0.00011 -0.00152 -0.00044 0.00001 -0.00024 0.00031 -0.00003 0.00003 -0.00021 -0.00010 0.00025 -0.00023 -0.00002 -0.00078 -0.00058 0.00002 0.00026 0.00083 0.00106 0.00146 0.00021 0.00071 -0.00054 -0.00019 -0.00068 -0.00033 -0.00082 0.00006 0.00006 0.00019 0.00019 -0.00011 -0.00008 0.00002 0.00005 0.00007 0.00006 -0.00005 -0.00006 0.00019 -0.00002 0.00069 0.00048 0.00009 -0.00019 0.00009 -0.00019 0.00003 0.00002 0.00000 -0.00001 0.00004 0.00002 0.00005 0.00003 0.00008 -0.00017 0.00029 0.00004 -0.00022 0.00003 0.00005 0.00030 -0.00004 -0.00007 -0.00003 -0.00006 0.00000 0.00003 0.00002 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="186">-0.00020 -0.00078 0.00024 0.00006 -0.00016 -0.00018 -0.00003 -0.00010 -0.00008 -0.00009 0.00000 0.00020 -0.00032 0.00014 0.00023 -0.00003 0.00001 0.00006 -0.00019 0.00015 0.00013 -0.00004 0.00014 0.00002 -0.00009 0.00026 -0.00003 0.00004 0.00013 0.00018 0.00005 0.00012 0.00006 0.00008 0.00007 0.00016 0.00003 0.00008 0.00024 0.00004 -0.00029 -0.00011 0.00019 -0.00007 -0.00002 0.00007 -0.00010 -0.00016 -0.00006 0.00022 -0.00001 -0.00015 0.00017 -0.00025 0.00012 0.00013 0.00008 -0.00017 0.00009 -0.00001 0.00026 -0.00025 -0.00020 0.00011 0.00009 -0.00005 0.00010 -0.00005 0.00002 -0.00004 0.00002 -0.00010 0.00021 -0.00010 0.00006 0.00018 -0.00024 -0.00008 0.00000 0.00008 0.00000 -0.00006 0.00005 -0.00007 0.00001 0.00005 0.00000 0.00003 -0.00003 -0.00003 0.00016 -0.00013 0.00001 0.00006 -0.00007 0.00005 0.00001 -0.00006 0.00341 0.00257 -0.00156 -0.00082 -0.00060 0.00014 0.00206 0.00183 0.00103 0.00080 -0.00050 0.00061 -0.00052 0.00060 0.00034 0.00028 0.00036 0.00030 -0.00470 -0.00134 0.00038 -0.00049 0.00073 -0.00046 0.00079 -0.00032 -0.00035 0.00084 -0.00079 -0.00008 -0.00194 -0.00123 -0.00060 0.00050 0.00108 0.00218 0.00423 0.00034 0.00267 -0.00122 -0.00040 -0.00100 -0.00016 -0.00076 0.00031 0.00020 0.00007 -0.00004 -0.00007 -0.00014 0.00000 -0.00008 0.00005 0.00005 -0.00001 -0.00001 0.00010 0.00004 0.00071 0.00065 0.00007 -0.00005 0.00019 0.00007 0.00000 0.00001 0.00008 0.00009 0.00001 0.00001 0.00002 0.00002 0.00005 -0.00005 0.00011 0.00001 -0.00014 -0.00003 -0.00001 0.00009 0.00001 -0.00003 0.00000 -0.00004 -0.00001 0.00003 -0.00001 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="186">3.71489 2.66109 2.63431 2.71693 2.61704 2.68528 1.93151 2.55999 2.59073 2.56545 2.58437 2.59198 2.70771 2.71273 2.70806 2.67839 2.67753 2.05868 2.68612 2.68895 2.66702 2.06426 2.66369 2.06359 2.06692 2.65749 2.06084 2.65932 2.07385 2.67078 2.07021 2.67336 2.07018 2.06979 2.66345 2.67369 2.06891 2.06513 1.93149 2.07499 2.27671 2.28950 1.99986 1.99382 1.85303 1.97030 2.06263 2.03095 1.83693 2.41531 2.24138 1.86107 2.18074 2.11064 2.08823 2.08431 2.10216 2.07326 2.10776 1.94226 2.06516 2.27577 2.15441 2.03722 2.09156 2.07712 2.09030 2.11576 2.08251 2.08229 2.11838 2.23744 2.03001 2.01574 2.06294 2.08008 2.14016 2.09800 2.09561 2.08957 2.10973 2.07796 2.09549 2.10536 2.08181 2.09601 2.08388 2.09999 2.09931 2.06237 2.07202 2.14879 2.10936 2.08965 2.08417 2.05571 2.11444 2.11304 0.00093 -3.14121 3.13913 -0.00061 -0.00183 -3.14157 3.12609 -0.01408 -0.01617 3.12684 -0.00350 3.13807 3.13897 -0.00264 -0.00208 3.14030 3.13863 -0.00217 -0.00089 3.14104 -3.13826 0.00117 -0.00175 3.13995 -3.13935 0.00226 0.00005 3.14154 3.14073 0.00091 0.00006 -3.13976 3.13895 -0.00267 -0.00398 3.13759 0.00053 -3.14146 -3.13982 0.00138 -3.13937 0.00340 0.00077 -3.13965 3.13968 -0.00119 -0.00048 -3.14136 -3.13958 0.00241 0.00119 -3.14000 3.13998 -0.00156 -0.00084 3.14080 -0.00033 3.14118 3.14007 -0.00160 -0.00025 3.14131 3.14061 -0.00101 3.14092 -0.00076 -0.00108 3.14042 0.00001 3.14156 3.14155 -0.00008 -0.00039 3.14143 3.14129 -0.00009 0.00068 -3.14113 -3.14088 0.00049 3.14145 0.00026 -0.00006 -3.14125 0.00044 -3.14156 -3.14111 0.00008</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">0.000311 0.000052 0.004445 0.000873</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">-2.526119e-06</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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 2 2 3 3 3 4 5 5 6 6 7 7 7 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">21 4 8 10 9 12 25 11 8 15 9 15 8 9 11 13 14 24 16 17 18 26 19 27 28 21 29 22 30 20 31 20 32 33 23 23 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.9659 1.4086 1.3939 1.4377 1.385 1.4211 1.0221 1.3547 1.371 1.3576 1.3676 1.3715 1.433 1.4354 1.4329 1.4174 1.4169 1.0894 1.4215 1.4229 1.4113 1.0924 1.4095 1.092 1.0938 1.4061 1.0906 1.4072 1.0974 1.4132 1.0955 1.4146 1.0955 1.0952 1.4094 1.4148 1.0948 1.0928</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">4 4 8 9 9 12 2 8 9 8 8 9 2 2 5 3 3 6 2 2 13 4 4 7 3 3 16 10 10 18 10 10 19 5 5 6 12 12 21 12 12 22 13 13 20 14 14 20 18 18 19 1 1 16 17 17 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">8 10 10 12 25 25 11 15 15 9 11 11 5 7 7 6 7 7 13 14 14 7 24 24 16 17 17 18 26 26 19 27 27 6 28 28 21 29 29 22 30 30 20 31 31 20 32 32 19 33 33 16 23 23 23 34 34 22 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">110.6522 118.8856 130.4622 131.1851 114.5731 114.2417 106.1718 112.8859 118.1861 116.3736 105.2519 138.3743 128.4224 106.64 124.9376 120.9452 119.64 119.4148 120.4406 118.7988 120.7605 111.2836 118.3099 130.4062 123.4503 116.7175 119.8322 119.0133 119.7596 121.2269 119.3178 119.3091 121.373 128.2016 116.2991 115.4992 118.1945 119.1697 122.6358 120.2115 120.0693 119.7192 120.8786 119.0616 120.0598 120.6322 119.2781 120.0897 119.3976 120.3192 120.2832 118.167 118.7087 123.1244 120.8569 119.725 119.4181 117.7806 121.1474 121.072</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">8 10 4 4 10 10 4 4 8 8 12 12 25 25 9 9 25 25 2 2 15 15 8 8 15 15 9 9 9 9 11 11 8 8 11 11 8 8 9 9 2 2 14 14 2 2 13 13 3 3 17 17 3 3 16 16 10 10 26 26 10 10 27 27 12 12 29 29 12 12 30 30 13 13 31 31 14 14 32 32 1 1 16 16 17 17 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">4 4 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 11 11 8 8 15 15 9 9 15 15 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">11 11 5 7 5 7 13 14 13 14 6 7 6 7 16 17 16 17 7 24 2 7 6 28 3 7 5 28 2 5 2 5 3 6 3 6 4 24 4 24 18 26 18 26 19 27 19 27 21 29 21 29 22 30 22 30 20 31 20 31 20 32 20 32 1 23 1 23 23 34 23 34 19 33 19 33 18 33 18 33 22 35 22 35 21 35 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">-0.1418 -180.1252 179.9487 0.0121 -0.0704 -180.007 178.9937 -0.9113 -0.9859 179.1092 -0.1717 179.763 179.8796 -0.1858 -0.1389 179.9101 179.81 -0.141 0.2183 180.0454 -179.8308 0.0951 -0.1425 179.9324 -179.9171 0.1481 0.0231 179.9487 179.9959 0.0565 0.1148 -179.8246 179.8828 -0.1815 -0.2898 179.6458 -0.2117 -180.0119 -180.0514 0.1484 -179.8501 0.2521 0.053 -179.8448 179.8729 -0.0797 -0.0317 -179.9844 -179.881 0.1462 0.0685 -179.9042 179.905 -0.0919 -0.0479 179.9552 -0.0243 179.9744 179.8719 -0.1293 -0.0188 179.9866 179.9329 -0.0617 179.9617 -0.0439 -0.0665 179.9278 -0.0002 179.9975 179.9967 -0.0056 -0.0251 179.9935 179.9762 -0.0052 0.0469 -179.9716 -179.9585 0.0229 179.9913 0.0163 -0.003 -179.978 0.0255 -179.9995 -179.9722</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="-6.108743"
                                 y3="2.648914"
                                 z3="0.213008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.531917"
                                 y3="-0.55338"
                                 z3="-0.000147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.153611"
                                 y3="-0.970905"
                                 z3="0.054526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.193874"
                                 y3="-1.892881"
                                 z3="-0.050296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.226289"
                                 y3="1.599446"
                                 z3="0.109128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.191105"
                                 y3="1.238311"
                                 z3="0.123774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.257754"
                                 y3="-0.689064"
                                 z3="0.030866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.369071"
                                 y3="0.231126"
                                 z3="0.051897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.05183"
                                 y3="-0.121065"
                                 z3="0.070747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.917369"
                                 y3="-0.144951"
                                 z3="-0.017915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.851949"
                                 y3="-1.996109"
                                 z3="-0.031921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.544854"
                                 y3="-0.637705"
                                 z3="0.0867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.263727"
                                 y3="1.173271"
                                 z3="0.320009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.905085"
                                 y3="-1.083055"
                                 z3="-0.373945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.057265"
                                 y3="2.021731"
                                 z3="0.139829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.040361"
                                 y3="0.675444"
                                 z3="0.12882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.438281"
                                 y3="-1.735338"
                                 z3="0.072051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.609698"
                                 y3="1.547398"
                                 z3="0.293659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.242672"
                                 y3="-0.687005"
                                 z3="-0.38951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.599132"
                                 y3="0.625056"
                                 z3="-0.058327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.42238"
                                 y3="0.861676"
                                 z3="0.155646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.812297"
                                 y3="-1.507229"
                                 z3="0.099801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.322002"
                                 y3="-0.203593"
                                 z3="0.142073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.345892"
                                 y3="-2.948496"
                                 z3="-0.060989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.942129"
                                 y3="-1.973115"
                                 z3="0.01662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.502871"
                                 y3="1.909463"
                                 z3="0.595816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.631264"
                                 y3="-2.108613"
                                 z3="-0.630842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.234103"
                                 y3="3.111468"
                                 z3="0.183703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.362685"
                                 y3="1.539941"
                                 z3="0.140779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.066417"
                                 y3="-2.757129"
                                 z3="0.03963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.884484"
                                 y3="2.570403"
                                 z3="0.551965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.013042"
                                 y3="-1.407867"
                                 z3="-0.663406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.645084"
                                 y3="0.926178"
                                 z3="-0.075005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.500732"
                                 y3="-2.353619"
                                 z3="0.088581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.398077"
                                 y3="-0.034509"
                                 z3="0.163676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                        </bondArray>
                        <formula concise="C17H12BrN5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">354.11939999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H12BrN5/c18-12-5-4-6-13(9-12)22-16-15-10-21-23(17(15)20-11-19-16)14-7-2-1-3-8-14/h1-11,22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,22,23,17,13,14,16,11,15,21,12,10,7,9,8,1,6,5,4,3,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:35BrNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s2;s4s7;s3;s10;s10;s5s6;s12;s12;s13;s14;s18s19;s1s16;s17;s21s22;s11;s3;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 9.217436 0.000000 5.363886 4.704412 0.000000 9.467348 1.382408 4.445408 0.000000 7.410457 2.520172 4.246576 3.627394 0.000000 5.116730 4.133571 2.410778 4.614406 2.444264 0.000000 7.190797 2.278418 2.427895 2.281299 2.486255 2.413006 0.000000 7.860621 1.403698 3.722120 2.280822 1.376939 2.752106 1.442989 0.000000 5.767616 3.610424 1.391550 3.699808 2.855076 1.367521 1.428014 2.446458 0.000000 10.410664 1.444509 6.127336 2.454943 3.209513 5.294336 3.700165 2.576845 4.970047 0.000000 8.371825 2.214671 3.176776 1.346015 3.617740 3.828810 1.437142 2.288016 2.674080 3.581031 0.000000 4.170293 6.077977 1.430949 5.875988 5.269644 3.010140 3.803365 4.990264 2.546044 7.479206 4.603391 0.000000 10.477457 2.466372 6.771277 3.717890 3.074431 5.458748 4.427157 3.055905 5.476548 1.404231 4.670016 8.019227 0.000000 11.643733 2.460123 7.072578 2.848022 4.578505 6.542171 4.681537 3.796289 6.050456 1.407970 4.168760 8.474196 2.446205 0.000000 6.084332 3.654402 3.654834 4.519730 1.351584 1.378259 2.731212 2.290946 2.363368 4.529582 4.123009 4.386194 4.407190 5.876102 0.000000 2.860048 6.687412 2.505157 6.744929 5.347127 2.904325 4.510573 5.428194 3.093399 8.001253 5.576534 1.404159 8.321194 9.130504 4.204481 0.000000 4.693823 7.070071 2.409228 6.635154 6.573394 4.403341 4.811354 6.131291 3.751524 8.506134 5.297674 1.415353 9.178586 9.376720 5.771782 2.444061 0.000000 11.770374 3.737957 8.165048 4.860214 4.387600 6.809943 5.806387 4.446790 6.870911 2.413525 5.941264 9.413996 1.397248 2.803829 5.688860 9.690775 10.572954 0.000000 12.808155 3.733519 8.412808 4.238156 5.535395 7.696190 5.999664 4.978935 7.330886 2.416390 5.558913 9.799228 2.807181 1.395076 6.877983 10.385841 10.742197 2.420730 0.000000 12.870886 4.234895 8.897771 5.074088 5.463050 7.816459 6.476723 5.246034 7.688340 2.790412 6.316749 10.223309 2.428537 2.426325 6.804233 10.641258 11.287734 1.397708 1.399375 0.000000 1.915360 8.080687 3.748790 8.101686 6.689639 4.248124 5.889337 6.821449 4.480479 9.395442 6.897052 2.403747 9.692511 10.522309 5.489120 1.394768 2.778475 11.054230 11.780027 12.025744 0.000000 4.168240 8.399150 3.698064 8.016859 7.693712 5.375312 6.125330 7.388925 4.958260 9.825277 6.683452 2.428485 10.428798 10.736230 6.750967 2.811523 1.393099 11.824986 12.092745 12.594253 2.401430 0.000000 2.861347 8.861967 4.239330 8.683942 7.760717 5.329683 6.598578 7.703877 5.271301 10.240789 7.396551 2.811418 10.676379 11.273296 6.648233 2.445152 2.428899 12.060448 12.585202 12.949229 1.394382 1.400376 0.000000 8.548005 3.243299 3.189314 2.128256 4.635495 4.463838 2.263015 3.342100 3.156794 4.540613 1.078879 4.527634 5.699435 4.935996 4.990593 5.692819 4.937384 6.931558 6.324103 7.202312 6.916452 6.326642 7.213635 0.000000 6.225945 4.693934 1.024981 4.137322 4.776047 3.299815 2.547249 3.977935 2.055639 6.138167 2.794594 2.087333 6.964513 6.915858 4.418901 3.380833 2.508064 8.336717 8.295179 8.928004 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6386689 0.0708716 0.0638772</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">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                     </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="255">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="255">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  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   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="255">1.21297 0.79128 1.32060 0.99540 1.35575 0.48808 0.21442 0.55081 0.02543 0.00951 0.02026 1.15925 0.83091 0.83293 0.74905 0.99688 0.92407 1.13520 0.15870 0.07063 0.40432 1.15909 0.83117 0.81788 0.76326 0.96342 0.98249 1.17872 0.12184 0.17259 0.47169 1.15997 0.83010 0.90589 0.80401 1.05116 0.90389 0.89155 0.09041 0.07223 0.28637 1.15972 0.83032 0.88391 0.74930 1.06665 0.99163 0.87965 0.11527 0.06420 0.30429 1.15968 0.83038 0.87835 0.75068 1.11640 0.94227 0.89046 0.24951 -0.02164 0.32326 1.17420 0.81393 0.74298 0.48273 0.91065 0.90324 0.84912 -0.06329 -0.04497 0.26421 1.17429 0.81406 0.76273 0.30445 0.85343 0.89209 0.83426 0.05217 -0.00266 0.19913 1.17436 0.81404 0.77185 0.25743 0.88870 0.88090 0.78921 0.03044 -0.02106 0.17601 1.17436 0.81407 0.76737 0.28765 0.79507 0.94825 0.84334 -0.09527 -0.14905 0.17062 1.17428 0.81411 0.75729 0.54398 0.85701 0.95063 0.82049 0.12305 0.14320 0.23629 1.17439 0.81406 0.76810 0.29228 0.80948 0.95518 0.81139 -0.08333 -0.22596 0.19803 1.17432 0.81406 0.75283 0.54509 0.95249 0.91168 0.77618 0.07441 0.12442 0.22693 1.17433 0.81406 0.75179 0.54293 0.91701 0.93943 0.77937 0.05696 0.20001 0.22720 1.17447 0.81415 0.78351 0.47388 0.84267 0.95945 0.74815 0.20286 0.14295 0.20431 1.17430 0.81396 0.75163 0.53893 0.92870 0.93888 0.78179 -0.03683 0.14286 0.20644 1.17430 0.81411 0.74709 0.54439 0.92481 0.92026 0.80165 0.13066 0.15887 0.26346 1.17438 0.81410 0.75548 0.52508 0.91927 0.93297 0.76953 -0.02825 0.13739 0.22898 1.17438 0.81412 0.75598 0.51547 0.93009 0.92082 0.77085 0.05215 0.03795 0.23074 1.17438 0.81414 0.75629 0.52037 0.94330 0.90783 0.77071 0.14128 -0.00103 0.21890 1.17446 0.81392 0.74593 0.68747 0.94100 0.80052 0.81622 0.00066 -0.04610 0.27802 1.17439 0.81413 0.75814 0.49949 0.92970 0.93355 0.75714 0.01303 0.07097 0.23540 1.17434 0.81409 0.75356 0.51565 0.94785 0.90309 0.78480 0.16649 -0.04326 0.22318 0.51741 0.22436 0.49590 0.18551 0.50660 0.18931 0.51104 0.20714 0.50991 0.24201 0.49588 0.16436 0.51920 0.24989 0.51782 0.24891 0.51805 0.24804 0.51876 0.24683 0.51676 0.24645 0.51424 0.23051</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2362 -3.4604 -0.1207</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4706</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-130.6688 -131.7161 -148.6191</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">17.7476 -0.4549 2.3235</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.3325 5.2853 -11.6178 17.7476 -0.4549 2.3235</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">269.0955 -87.6524 -26.9942 48.4188 -87.9796 -18.7727 61.8841 -25.4333 -7.2245 13.4235</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14097.6085 -1800.0635 -199.3588 913.9428 73.4621 524.0046 -48.4667 166.7131 -71.5209 -2782.7243 -2850.8184 -379.9972 42.6923 56.1597 132.9838</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="-6.16854"
                                 y3="2.669333"
                                 z3="0.488545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.526602"
                                 y3="-0.526702"
                                 z3="-0.0539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.160441"
                                 y3="-0.930169"
                                 z3="0.005374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.213254"
                                 y3="-1.893833"
                                 z3="-0.18398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.247244"
                                 y3="1.595306"
                                 z3="0.187182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.182863"
                                 y3="1.246901"
                                 z3="0.208006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.264751"
                                 y3="-0.67962"
                                 z3="-0.019972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.364637"
                                 y3="0.236489"
                                 z3="0.047646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.048566"
                                 y3="-0.106644"
                                 z3="0.065949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.908079"
                                 y3="-0.128683"
                                 z3="-0.044315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.861166"
                                 y3="-1.975018"
                                 z3="-0.159613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.548865"
                                 y3="-0.634033"
                                 z3="0.069117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.260334"
                                 y3="1.239968"
                                 z3="0.063492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.907104"
                                 y3="-1.12821"
                                 z3="-0.146493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.043766"
                                 y3="2.009012"
                                 z3="0.259919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.063052"
                                 y3="0.682329"
                                 z3="0.222601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.443197"
                                 y3="-1.736422"
                                 z3="-0.027915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.625633"
                                 y3="1.59716"
                                 z3="0.066716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.264898"
                                 y3="-0.75001"
                                 z3="-0.14091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.633411"
                                 y3="0.611653"
                                 z3="-0.035072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.45834"
                                 y3="0.848621"
                                 z3="0.275114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.833655"
                                 y3="-1.527317"
                                 z3="0.028609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.366033"
                                 y3="-0.225541"
                                 z3="0.182007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.401013"
                                 y3="-2.958582"
                                 z3="-0.246784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.947866"
                                 y3="-1.924016"
                                 z3="-0.103365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.476754"
                                 y3="1.996816"
                                 z3="0.143945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.609009"
                                 y3="-2.175511"
                                 z3="-0.228715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.202095"
                                 y3="3.085362"
                                 z3="0.373187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.36786"
                                 y3="1.519525"
                                 z3="0.294309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.050519"
                                 y3="-2.754157"
                                 z3="-0.147212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.898778"
                                 y3="2.654806"
                                 z3="0.149577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.036758"
                                 y3="-1.523348"
                                 z3="-0.219721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.690237"
                                 y3="0.899163"
                                 z3="-0.031765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.514543"
                                 y3="-2.381299"
                                 z3="-0.046891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.445158"
                                 y3="-0.05913"
                                 z3="0.226329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                        </bondArray>
                        <formula concise="C17H12BrN5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">354.11939999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H12BrN5/c18-12-5-4-6-13(9-12)22-16-15-10-21-23(17(15)20-11-19-16)14-7-2-1-3-8-14/h1-11,22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,22,23,17,13,14,16,11,15,21,12,10,7,9,8,1,6,5,4,3,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:35BrNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s2;s4s7;s3;s10;s10;s5s6;s12;s12;s13;s14;s18s19;s1s16;s17;s21s22;s11;s3;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 9.279783 0.000000 5.408764 4.704749 0.000000 9.567091 1.408600 4.482600 0.000000 7.499213 2.489537 4.245397 3.639371 0.000000 5.192205 4.119999 2.395069 4.642356 2.455043 0.000000 7.270579 2.267267 2.438232 2.301711 2.486663 2.420547 0.000000 7.928548 1.393892 3.713361 2.304793 1.370997 2.745251 1.433031 0.000000 5.839415 3.601754 1.384966 3.727730 2.860432 1.367589 1.435439 2.437544 0.000000 10.471441 1.437703 6.121420 2.451059 3.178958 5.279544 3.684829 2.571168 4.957920 0.000000 8.450259 2.209631 3.201412 1.354742 3.607843 3.833270 1.432922 2.277543 2.681189 3.564537 0.000000 4.236844 6.077659 1.421084 5.903656 5.290231 3.025751 3.814929 4.990067 2.555317 7.474908 4.615076 0.000000 10.534949 2.478050 6.777848 3.751331 3.036491 5.445119 4.433561 3.064683 5.477023 1.417361 4.684042 8.030908 0.000000 11.725805 2.457067 7.071950 2.800788 4.574216 6.546337 4.665692 3.801206 6.046382 1.416879 4.133626 8.473140 2.463874 0.000000 6.164507 3.624240 3.630963 4.530274 1.357626 1.371513 2.720710 2.273872 2.350158 4.503263 4.106994 4.394065 4.376675 5.875240 0.000000 2.907231 6.705352 2.503451 6.796612 5.388323 2.935037 4.543526 5.448779 3.119959 8.016727 5.608521 1.421533 8.343562 9.158492 4.232746 0.000000 4.759644 7.074051 2.421183 6.660141 6.597560 4.425568 4.825109 6.134250 3.766764 8.504641 5.311360 1.422852 9.198843 9.370812 5.784991 2.461224 0.000000 11.850317 3.758901 8.186215 4.888171 4.380047 6.818964 5.824972 4.473017 6.888242 2.437387 5.959180 9.441909 1.411255 2.826550 5.687622 9.733029 10.606747 0.000000 12.910403 3.745971 8.428534 4.210226 5.548424 7.718714 6.001778 5.002129 7.344621 2.439257 5.540876 9.816695 2.831973 1.409493 6.897254 10.433134 10.754026 2.441511 0.000000 12.976832 4.261700 8.928084 5.083052 5.479760 7.845812 6.498264 5.282762 7.716146 2.824113 6.326546 10.258719 2.456825 2.453502 6.828200 10.699799 11.322754 1.413223 1.414614 0.000000 1.965942 8.109196 3.756726 8.159974 6.747601 4.294512 5.930967 6.854156 4.516901 9.422683 6.935278 2.426272 9.728852 10.560684 5.537540 1.406143 2.793705 11.111175 11.839046 12.098049 0.000000 4.235039 8.420328 3.721508 8.058056 7.740480 5.418333 6.157232 7.411260 4.991671 9.841894 6.712413 2.453541 10.466503 10.749598 6.788367 2.838168 1.407228 11.877672 12.124682 12.649386 2.417997 0.000000 2.917749 8.900859 4.267869 8.747645 7.827993 5.388321 6.649382 7.745629 5.320062 10.277060 7.443774 2.848867 10.727601 11.313988 6.705993 2.475801 2.454409 12.129946 12.645938 13.028182 1.409397 1.414771 0.000000 8.681772 3.235641 3.277055 2.102820 4.652131 4.516811 2.294270 3.350185 3.214441 4.510968 1.089375 4.594002 5.711257 4.864686 5.013139 5.779657 5.000795 6.939000 6.266908 7.185693 7.007082 6.402769 7.310697 0.000000 6.266043 4.687834 1.022127 4.162010 4.762223 3.276720 2.539911 3.957684 2.034760 6.125259 2.810058 2.063250 6.969963 6.901143 4.384778 3.372432 2.503510 8.353771 8.296336 8.948329 4.489342 3.908215 4.741988 2.570628 0.000000 9.674850 2.703715 6.353299 4.103793 2.265788 4.720011 4.184154 2.751193 4.990906 2.176977 4.765387 7.502418 1.092377 3.449064 3.522451 7.653936 8.757410 2.187092 3.924276 3.451841 9.009520 9.955728 10.090628 5.845410 6.697804 0.000000 11.838181 2.661870 6.887025 2.412672 5.068875 6.741618 4.599330 4.052169 6.031184 2.171361 3.753837 8.307572 3.445643 1.091999 6.276727 9.141968 9.065073 3.918399 2.186717 3.450216 10.523817 10.465925 11.154488 4.280275 6.562893 4.339261 0.000000 5.982044 4.546998 4.482733 5.562079 2.086971 2.090246 3.814133 3.267522 3.316596 5.234303 5.198254 5.012706 4.838870 6.642904 1.093813 4.550191 6.434084 6.022549 7.536337 7.280800 5.713207 7.287661 6.999482 6.105519 5.326226 3.843360 7.154425 0.000000 3.033742 6.249238 2.746334 6.559620 4.616969 2.203630 4.258038 4.909537 2.841778 7.467969 5.504775 2.172853 7.636804 8.699417 3.360116 1.090565 3.444034 8.996708 9.906071 10.047793 2.195583 3.928611 3.470865 5.877979 3.745999 6.862883 8.806662 3.532724 0.000000 5.856999 6.944694 2.631085 6.322686 6.862648 4.935393 4.789724 6.189172 4.008303 8.381109 4.973114 2.189379 9.223216 9.103995 6.237596 3.456350 1.097366 10.611675 10.508305 11.202125 3.891058 2.171549 3.444400 4.457336 2.261019 8.905973 8.679222 7.012929 4.350325 0.000000 12.072086 4.640578 8.821782 5.863826 4.770820 7.220474 6.549000 5.139755 7.476508 3.427577 6.848970 10.004043 2.166489 3.922025 5.978549 10.155494 11.237030 1.095486 3.436743 2.179049 11.500530 12.456113 12.598532 7.867187 9.088421 2.509817 5.013838 6.120133 9.337044 11.328436 0.000000 13.873000 4.621938 9.219057 4.837844 6.588631 8.684435 6.827288 5.944870 8.213472 3.429940 6.192379 10.626840 3.927424 2.167239 7.927260 11.325478 11.483535 3.436697 1.095459 2.180600 12.727866 12.872809 13.471470 6.789237 8.994306 5.019705 2.513835 8.601904 10.852622 11.155621 4.346073 0.000000 13.981056 5.356932 10.019167 6.149906 6.484190 8.883148 7.591478 6.360713 8.797038 3.919355 7.410363 11.343645 3.448110 3.445176 7.818674 11.758041 12.416383 2.181625 2.182494 1.095242 13.152255 13.739982 14.102815 8.249922 10.043331 4.357655 4.357337 8.199534 11.080284 12.296562 2.514855 2.516132 0.000000 5.090706 9.229403 4.589849 8.742474 8.724305 6.454116 6.989654 8.303206 5.921461 10.663270 7.387751 3.444074 11.367662 11.490612 7.825593 3.932969 2.169493 12.775951 12.883480 13.484309 3.413449 1.094803 2.172957 6.942487 4.589863 10.910102 11.126941 8.361091 5.023391 2.494093 13.397443 13.579533 14.578664 0.000000 3.023742 9.986648 5.360575 9.839685 8.848533 6.397061 7.738757 8.816564 6.398779 11.356675 8.533147 3.941615 11.778485 12.404043 7.684981 3.462429 3.448146 13.176280 13.732363 14.096963 2.184911 2.188974 1.092780 8.378129 5.814354 11.114039 12.247002 7.897553 4.372771 4.350434 13.617340 14.562582 15.167898 2.516577 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6320436 0.0700550 0.0630657</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= 238 240 241 242 242 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 13041 NPrTT= 67299 LenC2= 10684 LenP2D= 34035.</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= 255 RedAO= T EigKep= 7.16D-04 NBF= 255</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255</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= 238 240 242 242 242 MxSgAt= 35 MxSgA2= 35.</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">-940.600583741045</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.623293728585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022709987541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.851185880820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.227892152235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.856615243759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005429362939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.904751504528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048136260769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.908623025634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003871521106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.909361682963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000738657329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.909392175279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030492317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.909406173142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013997863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.909406984334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000811192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.909407053275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.909407064058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.909407065104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.909407065228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.909407065205</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">-940.909407065</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">9.279485627504e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.450682690455e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.947627860521e+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=541306355.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      216755 IEndB=      216755 NGot=   939524096 MDV=   406606222</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   406606222 LenY=   406540756</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=  32640 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">9.29267573e-02 -1.36143958e+00 -4.74866529e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">35 7 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005854441 0.016430040 0.000523489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007318254 0.015615780 0.001360858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002972748 0.011717923 0.000495480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012808294 -0.021962963 -0.001960618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011174363 -0.002800737 0.000077525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001239383 0.002588343 0.000160801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012787240 0.001578635 -0.000169767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011684050 0.002453898 0.000624737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001656790 -0.001637700 0.000021374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013221536 -0.007060494 -0.000678366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006263217 0.018506234 0.000571612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016439309 -0.013791634 -0.000700033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008874732 0.009265882 0.003731077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006452083 -0.009714149 -0.001657715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006978260 -0.003455684 -0.000162333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008542773 0.016728089 0.000264732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002729173 -0.000536505 -0.000073585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002530808 0.008298061 0.001872947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006865378 -0.005727922 -0.002069997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011467631 0.003222346 -0.000272791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000243815 -0.004321919 -0.000111128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005822957 -0.008358032 -0.000146987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013288269 -0.000288584 0.000222030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002706819 -0.009116548 -0.000372490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000870422 0.003590208 0.000159708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001522608 -0.002889106 -0.001535410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002750065 0.000392132 0.000478164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002149738 -0.007249328 -0.000310203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000231790 -0.007342546 -0.000135745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003425030 -0.005234310 -0.000184439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000614612 0.003147182 0.000983947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002327520 -0.002560192 -0.000983379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004546601 0.001297966 -0.000074601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001862775 -0.001829711 -0.000017068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002494727 0.001045344 0.000068177</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.021962963</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006621028</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">-940.915551452102</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.915667742036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000116289933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.915662485808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005256227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.915669054929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006569121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.915669105477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.915669178494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.915669180819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.915669180995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.915669181056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.915669181076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-940.915669181</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.275751447265e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.438872911940e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.941889391026e+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=541306355.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      216755 IEndB=      216755 NGot=   939524096 MDV=   406606222</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   406606222 LenY=   406540756</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=  32640 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="255">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255</array>
                     <array dataType="xsd:string" dictRef="x:label" size="255">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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="255">-14.100473 -14.070676 -14.051768 -14.020210 -14.016093 -10.019432 -9.996074 -9.979966 -9.979109 -9.969833 -9.961648 -9.956783 -9.944464 -9.930032 -9.929147 -9.924985 -9.919648 -9.912182 -9.911218 -9.910172 -9.909637 -9.907530 -0.991265 -0.934655 -0.899686 -0.833231 -0.811413 -0.803423 -0.764992 -0.757636 -0.743240 -0.702001 -0.684856 -0.681174 -0.678200 -0.636407 -0.616919 -0.592168 -0.581076 -0.571345 -0.549434 -0.538614 -0.517513 -0.506191 -0.482153 -0.474941 -0.466381 -0.453997 -0.440678 -0.434340 -0.424270 -0.417685 -0.409633 -0.402452 -0.401184 -0.392782 -0.390257 -0.389005 -0.377292 -0.365265 -0.345720 -0.337404 -0.333382 -0.325378 -0.324741 -0.309894 -0.297514 -0.277165 -0.271306 -0.270757 -0.254720 -0.253619 -0.253239 -0.231241 -0.227929 -0.222477 -0.211971 -0.204583 -0.097081 -0.072130 -0.056806 -0.048466 -0.044827 -0.037323 -0.034097 -0.004891 0.021661 0.046174 0.051631 0.058130 0.077491 0.078012 0.081611 0.092000 0.095340 0.103493 0.106468 0.113340 0.121986 0.125858 0.131184 0.137501 0.145851 0.151820 0.159678 0.162196 0.168395 0.175649 0.181571 0.192188 0.197032 0.211924 0.220677 0.222686 0.224037 0.232993 0.238514 0.244392 0.247779 0.252903 0.262822 0.263463 0.268885 0.274143 0.275822 0.283289 0.287575 0.291732 0.300490 0.304321 0.309579 0.321901 0.322493 0.329825 0.332594 0.336152 0.341109 0.349214 0.353500 0.354715 0.355346 0.363596 0.364026 0.373716 0.377107 0.378534 0.385726 0.386208 0.391978 0.392463 0.397541 0.399585 0.401111 0.412920 0.418555 0.429274 0.432913 0.434646 0.438390 0.444792 0.456939 0.459564 0.470304 0.474480 0.474744 0.494158 0.505967 0.514464 0.527574 0.539279 0.558290 0.559357 0.576101 0.577379 0.586178 0.599250 0.608716 0.609591 0.616617 0.618098 0.625013 0.635230 0.645407 0.662424 0.664055 0.678051 0.692269 0.709730 0.716090 0.723707 0.731839 0.790791 0.801177 0.824211 0.844508 0.854791 0.867917 0.886364 0.900311 0.909797 0.918054 0.934121 0.949240 0.959834 0.971402 0.982926 0.989952 0.998630 1.003108 1.022465 1.069465 1.078495 1.097804 1.117295 1.125160 1.138328 1.155112 1.170497 1.185247 1.211693 1.224643 1.232650 1.308847 1.329219 1.373160 1.398039 1.422863 1.446490 1.473267 1.479437 1.526861 1.553455 7.623032 22.259723 22.298172 22.354514 22.475101 22.525421 22.542605 22.552823 22.555550 22.569904 22.589117 22.624643 22.630205 22.676670 22.678891 22.709715 22.759619 22.769889 31.453114 31.473265 31.488066 31.527309 31.549498</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="255">22.044793 22.044689 22.047836 22.045374 22.045266 15.956073 15.953180 15.955527 15.957060 15.956925 15.956255 15.953226 15.950919 15.955778 15.954838 15.955042 15.953031 15.955805 15.955647 15.954334 15.956112 15.954112 1.884509 1.855726 1.911403 2.014468 1.782988 1.464821 1.702585 1.283287 1.525176 1.697538 1.501691 1.612556 1.688807 1.777516 1.687772 1.550707 1.602357 1.498238 1.573748 1.600015 1.415855 1.502039 1.592242 1.578988 1.288189 1.322531 1.158460 1.529667 1.421604 1.422320 1.387265 1.248811 1.352492 1.468316 1.316327 1.190796 1.217831 1.134574 1.388686 1.192476 1.033535 1.325608 1.377742 1.379244 1.185409 1.145966 1.344799 1.994393 0.775644 1.372662 1.956710 1.140023 1.051722 1.945392 1.391836 1.559690 1.753039 1.690874 1.415126 1.452697 1.436803 1.642750 1.673036 1.921516 1.286747 0.328727 0.348920 0.338651 2.404923 1.970602 1.647125 1.807441 1.374776 1.819421 1.310636 1.602385 1.459034 1.358235 1.178824 1.351159 1.950554 1.771937 1.527218 1.487879 1.338533 1.555187 2.106360 1.273761 1.257228 1.602348 1.503060 1.236089 1.435160 1.492668 1.577955 1.386307 1.371993 1.733677 1.501134 1.277761 1.613854 1.284970 1.441972 1.324194 1.505267 1.621070 1.317141 1.730172 1.233330 1.697872 1.340656 1.346950 1.570545 1.393437 1.691654 1.855291 1.942404 1.853479 1.371223 1.662816 1.522766 2.003392 1.732901 1.513320 2.227981 1.609619 2.074670 2.047667 1.468926 1.796228 2.063964 1.749808 1.862495 2.363340 2.457243 1.501290 2.083971 1.320837 2.889388 2.130406 1.499297 1.937868 1.275287 2.230593 1.580876 2.877186 2.477088 2.749175 2.151020 2.560290 2.633292 2.092311 2.243025 3.135221 2.220151 2.428125 2.623491 2.584893 2.561125 1.987370 1.981255 2.238327 2.045760 2.125991 2.479614 2.090912 2.636648 2.782858 2.164975 2.405789 2.441050 2.600949 2.747628 2.501067 2.595407 2.775011 2.779905 2.759139 2.856997 2.791609 2.809844 2.855317 2.875201 2.876796 2.759144 2.892740 2.777465 2.760347 2.909870 3.006943 2.804996 3.014131 2.733268 2.584021 2.916190 2.736956 2.844919 2.737763 2.630829 2.722936 2.786645 3.167612 3.464704 2.967388 3.741064 3.235850 3.962695 3.503938 3.487751 3.918944 3.415283 57.405786 57.408502 57.410176 57.396533 57.397973 57.406773 57.407142 57.406175 57.406039 57.401923 57.390509 57.392864 57.396533 57.396466 57.392582 57.381979 57.382030 80.086623 80.072061 80.052123 80.072560 80.068196</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.275751447265D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2719.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-27T18:48:44.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">Br N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">0.015486 -0.261939 -0.462147 0.004425 -0.044944 -0.119353 -0.032801 0.116058 0.238126 0.443587 -0.420319 0.486377 -0.352414 -0.403086 -0.346410 -0.240658 -0.479607 -0.228935 -0.202552 -0.246176 -0.212098 -0.185936 -0.239802 0.258233 0.318594 0.304092 0.281819 0.248079 0.339759 0.230911 0.233270 0.233910 0.234412 0.236791 0.255244</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="255">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="255">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="255">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="255">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  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   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="255">1.21427 0.78610 1.31624 0.99273 1.35083 0.49534 0.23021 0.55370 0.02566 0.00976 0.02109 1.15925 0.83090 0.83283 0.75177 0.99864 0.92434 1.13073 0.15109 0.08388 0.40000 1.15908 0.83117 0.81901 0.75426 0.96789 0.99065 1.17439 0.10998 0.17802 0.46392 1.16008 0.82998 0.91343 0.82106 1.04267 0.88016 0.89305 0.09115 0.07811 0.29087 1.15974 0.83028 0.88610 0.75820 1.06185 0.98836 0.88331 0.12270 0.06292 0.30129 1.15968 0.83036 0.87994 0.74992 1.11219 0.94360 0.89391 0.24286 -0.01849 0.31911 1.17418 0.81393 0.74279 0.47366 0.90906 0.90224 0.85747 -0.06333 -0.05199 0.25988 1.17427 0.81404 0.76456 0.28658 0.85935 0.89651 0.83539 0.05278 -0.01503 0.19415 1.17437 0.81403 0.77244 0.25859 0.88666 0.88086 0.79029 0.03696 -0.01559 0.17415 1.17437 0.81408 0.76626 0.30406 0.79619 0.95315 0.83015 -0.09537 -0.16648 0.20810 1.17431 0.81409 0.75779 0.55643 0.85502 0.94962 0.81461 0.11425 0.14849 0.23581 1.17440 0.81409 0.76714 0.30360 0.80918 0.94938 0.81052 -0.08173 -0.21316 0.19572 1.17435 0.81407 0.75234 0.55781 0.95119 0.91641 0.76046 0.06891 0.12026 0.23504 1.17435 0.81407 0.75133 0.55389 0.91169 0.94747 0.76586 0.04619 0.19945 0.23451 1.17446 0.81413 0.78484 0.46696 0.84565 0.96412 0.74685 0.20452 0.15064 0.20303 1.17432 0.81397 0.75284 0.54822 0.92518 0.93204 0.77951 -0.02733 0.13815 0.21078 1.17433 0.81413 0.74635 0.55565 0.91811 0.91245 0.80107 0.12626 0.15218 0.26464 1.17441 0.81412 0.75502 0.53768 0.91314 0.93943 0.75183 -0.02655 0.12242 0.24496 1.17442 0.81413 0.75533 0.52900 0.92503 0.92625 0.75305 0.05421 0.02589 0.24593 1.17442 0.81417 0.75570 0.53264 0.93805 0.90968 0.75641 0.13599 -0.01620 0.24391 1.17454 0.81393 0.74752 0.69256 0.92906 0.78098 0.80979 -0.00678 -0.01581 0.27008 1.17442 0.81415 0.75801 0.51113 0.92236 0.92596 0.75610 0.01352 0.07421 0.23625 1.17437 0.81412 0.75392 0.52970 0.94462 0.89235 0.78214 0.16320 -0.03986 0.22544 0.51279 0.22866 0.49782 0.18252 0.50632 0.17931 0.51066 0.20396 0.51512 0.23176 0.49924 0.15774 0.51508 0.26035 0.51549 0.25600 0.51566 0.25502 0.51559 0.25419 0.51458 0.24972 0.51194 0.23285</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">Br N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">0.004051 -0.263432 -0.448362 -0.000557 -0.054759 -0.113078 -0.017886 0.137395 0.227229 0.415499 -0.420402 0.470867 -0.350835 -0.398802 -0.355219 -0.247701 -0.465170 -0.226468 -0.203240 -0.244776 -0.195872 -0.186111 -0.239996 0.258549 0.319658 0.314370 0.285383 0.253121 0.343020 0.224570 0.228508 0.229322 0.230222 0.235698 0.255205</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">-2.86877860e-02 -1.43843516e+00 -1.51340813e-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">-0.0729 -3.6561 -0.3847</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6770</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-132.8866 -131.4727 -149.8327</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">18.2346 1.5648 1.1181</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.1774 6.5913 -11.7687 18.2346 1.5648 1.1181</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">263.4600 -90.8164 -38.0161 54.9025 -97.0214 -20.8859 58.8175 -26.2180 -12.9465 1.2002</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14294.8083 -1819.5206 -207.6114 945.9823 247.0794 536.6270 -85.6831 252.1688 -114.4657 -2806.7052 -2918.5771 -389.5662 -14.5368 86.3163 137.7153</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">-940.9156692</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.79E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.07E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.8492965,4.9004458,-8.7497422,13.5569478,1.1633981,0.8312562</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H12Br1N5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0286878 -1.4384352 -0.1513408</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="-6.16854004"
                        y3="2.66933254"
                        z3="0.48854486">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000018619 0.000003864 -0.000003210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000020326 -0.000411523 -0.000188679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000030263 0.000224615 -0.000004619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000105848 0.000262822 0.000487779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000036720 -0.000064470 0.000045238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000167053 -0.000029441 -0.000042021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000161770 -0.000019504 0.000265832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000282430 0.000072673 -0.000094828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000066146 -0.000056095 0.000158365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000004481 0.000083178 -0.000060511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000020779 0.000048045 -0.000462688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000123135 -0.000023760 -0.000001783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000050805 0.000027585 0.000055836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000011847 -0.000043179 -0.000005051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000103687 0.000087811 -0.000093514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000178562 -0.000020818 -0.000022603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000086100 -0.000009057 0.000010685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000006463 0.000020135 -0.000006181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000037520 -0.000017678 -0.000004833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000034072 0.000005034 -0.000005483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000114165 0.000023650 0.000005380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000068829 -0.000076347 -0.000005423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000028893 0.000049514 0.000006307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001809 -0.000026862 -0.000023548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000012829 -0.000013128 -0.000007259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002541 -0.000012702 -0.000051217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000017807 0.000008421 0.000002852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000017906 -0.000050153 0.000027684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000011511 0.000000191 0.000006738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000032613 -0.000052366 -0.000001827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000007846 0.000024681 0.000009852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000013052 -0.000017561 -0.000004569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000029911 0.000009372 -0.000001436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000017294 -0.000007437 0.000005007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000019530 0.000000495 0.000003725</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="2.52660151"
                        y3="-0.52670183"
                        z3="-0.05389952"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.1604409"
                        y3="-0.93016945"
                        z3="0.00537444"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.21325367"
                        y3="-1.89383259"
                        z3="-0.18398017"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.2472435"
                        y3="1.59530572"
                        z3="0.18718183"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.18286308"
                        y3="1.24690103"
                        z3="0.20800582"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.26475125"
                        y3="-0.67962048"
                        z3="-0.01997246"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.36463665"
                        y3="0.23648924"
                        z3="0.04764579"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.0485656"
                        y3="-0.10664398"
                        z3="0.06594921"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.90807907"
                        y3="-0.12868316"
                        z3="-0.04431502"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.86116629"
                        y3="-1.97501771"
                        z3="-0.15961301"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.54886457"
                        y3="-0.63403317"
                        z3="0.06911653"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.2603337"
                        y3="1.23996834"
                        z3="0.06349173"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.90710402"
                        y3="-1.12821014"
                        z3="-0.14649279"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.04376627"
                        y3="2.00901165"
                        z3="0.25991946"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.06305217"
                        y3="0.68232855"
                        z3="0.22260142"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.44319743"
                        y3="-1.73642207"
                        z3="-0.02791513"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.6256334"
                        y3="1.59715984"
                        z3="0.0667158"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.26489783"
                        y3="-0.75001042"
                        z3="-0.1409102"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.6334106"
                        y3="0.61165329"
                        z3="-0.03507186"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.45833985"
                        y3="0.84862119"
                        z3="0.27511448"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.83365479"
                        y3="-1.5273167"
                        z3="0.0286088"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.36603253"
                        y3="-0.22554062"
                        z3="0.18200735"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.40101314"
                        y3="-2.958582"
                        z3="-0.24678439"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.9478658"
                        y3="-1.92401581"
                        z3="-0.10336483"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.47675397"
                        y3="1.99681593"
                        z3="0.14394545"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.6090085"
                        y3="-2.17551116"
                        z3="-0.22871485"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.20209522"
                        y3="3.08536198"
                        z3="0.37318694"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.36786049"
                        y3="1.51952545"
                        z3="0.29430877"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.05051916"
                        y3="-2.75415735"
                        z3="-0.14721239"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.89877766"
                        y3="2.65480565"
                        z3="0.14957736"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.03675839"
                        y3="-1.52334795"
                        z3="-0.21972115"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.69023736"
                        y3="0.89916321"
                        z3="-0.03176531"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.51454304"
                        y3="-2.38129877"
                        z3="-0.04689091"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.44515758"
                        y3="-0.05913025"
                        z3="0.22632894"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">354.11939999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H12BrN5/c18-12-5-4-6-13(9-12)22-16-15-10-21-23(17(15)20-11-19-16)14-7-2-1-3-8-14/h1-11,22H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,22,23,17,13,14,16,11,15,21,12,10,7,9,8,1,6,5,4,3,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:35BrNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s2;s4s7;s3;s10;s10;s5s6;s12;s12;s13;s14;s18s19;s1s16;s17;s21s22;s11;s3;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000219767</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H12BrN5)]</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="-6.16854"
                        y3="2.66933"
                        z3="0.48855"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.5266"
                        y3="-0.5267"
                        z3="-0.0539"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.16044"
                        y3="-0.93017"
                        z3="0.00537"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.21325"
                        y3="-1.89383"
                        z3="-0.18398"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.24724"
                        y3="1.59531"
                        z3="0.18718"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.18286"
                        y3="1.2469"
                        z3="0.20801"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.26475"
                        y3="-0.67962"
                        z3="-0.01997"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.36464"
                        y3="0.23649"
                        z3="0.04765"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.04857"
                        y3="-0.10664"
                        z3="0.06595"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.90808"
                        y3="-0.12868"
                        z3="-0.04432"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.86117"
                        y3="-1.97502"
                        z3="-0.15961"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.54887"
                        y3="-0.63403"
                        z3="0.06912"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.26033"
                        y3="1.23997"
                        z3="0.06349"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.9071"
                        y3="-1.12821"
                        z3="-0.14649"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.04377"
                        y3="2.00901"
                        z3="0.25992"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.06305"
                        y3="0.68233"
                        z3="0.2226"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.4432"
                        y3="-1.73642"
                        z3="-0.02792"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.62563"
                        y3="1.59716"
                        z3="0.06672"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.2649"
                        y3="-0.75001"
                        z3="-0.14091"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.63341"
                        y3="0.61165"
                        z3="-0.03507"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.45834"
                        y3="0.84862"
                        z3="0.27511"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.83366"
                        y3="-1.52732"
                        z3="0.02861"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.36603"
                        y3="-0.22554"
                        z3="0.18201"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.40101"
                        y3="-2.95858"
                        z3="-0.24678"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.94787"
                        y3="-1.92402"
                        z3="-0.10337"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.47675"
                        y3="1.99682"
                        z3="0.14395"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.60901"
                        y3="-2.17551"
                        z3="-0.22872"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.2021"
                        y3="3.08536"
                        z3="0.37319"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.36786"
                        y3="1.51953"
                        z3="0.29431"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.05052"
                        y3="-2.75416"
                        z3="-0.14721"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.89878"
                        y3="2.65481"
                        z3="0.14958"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.03676"
                        y3="-1.52335"
                        z3="-0.21972"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.69024"
                        y3="0.89916"
                        z3="-0.03177"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.51454"
                        y3="-2.3813"
                        z3="-0.04689"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.44516"
                        y3="-0.05913"
                        z3="0.22633"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
               </bondArray>
               <formula concise="C17H12BrN5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">354.11939999999976</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/C17H12BrN5/c18-12-5-4-6-13(9-12)22-16-15-10-21-23(17(15)20-11-19-16)14-7-2-1-3-8-14/h1-11,22H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,22,23,17,13,14,16,11,15,21,12,10,7,9,8,1,6,5,4,3,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:35BrNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s2;s4s7;s3;s10;s10;s5s6;s12;s12;s13;s14;s18s19;s1s16;s17;s21s22;s11;s3;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;/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-31406.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=000219767-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000219767</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">79 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">78.9183361 14.0030740 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">3 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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">0.000486 0.000119 0.064132 0.018068</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.422278e-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">1628.4926439952</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">255</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">595</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">255</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">78</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">78</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="-6.16854"
                                 y3="2.669333"
                                 z3="0.488545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.526602"
                                 y3="-0.526702"
                                 z3="-0.0539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.160441"
                                 y3="-0.930169"
                                 z3="0.005374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.213254"
                                 y3="-1.893833"
                                 z3="-0.18398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.247244"
                                 y3="1.595306"
                                 z3="0.187182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.182863"
                                 y3="1.246901"
                                 z3="0.208006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.264751"
                                 y3="-0.67962"
                                 z3="-0.019972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.364637"
                                 y3="0.236489"
                                 z3="0.047646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.048566"
                                 y3="-0.106644"
                                 z3="0.065949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.908079"
                                 y3="-0.128683"
                                 z3="-0.044315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.861166"
                                 y3="-1.975018"
                                 z3="-0.159613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.548865"
                                 y3="-0.634033"
                                 z3="0.069117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.260334"
                                 y3="1.239968"
                                 z3="0.063492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.907104"
                                 y3="-1.12821"
                                 z3="-0.146493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.043766"
                                 y3="2.009012"
                                 z3="0.259919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.063052"
                                 y3="0.682329"
                                 z3="0.222601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.443197"
                                 y3="-1.736422"
                                 z3="-0.027915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.625633"
                                 y3="1.59716"
                                 z3="0.066716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.264898"
                                 y3="-0.75001"
                                 z3="-0.14091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.633411"
                                 y3="0.611653"
                                 z3="-0.035072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.45834"
                                 y3="0.848621"
                                 z3="0.275114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.833655"
                                 y3="-1.527317"
                                 z3="0.028609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.366033"
                                 y3="-0.225541"
                                 z3="0.182007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.401013"
                                 y3="-2.958582"
                                 z3="-0.246784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.947866"
                                 y3="-1.924016"
                                 z3="-0.103365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.476754"
                                 y3="1.996816"
                                 z3="0.143945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.609009"
                                 y3="-2.175511"
                                 z3="-0.228715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.202095"
                                 y3="3.085362"
                                 z3="0.373187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.36786"
                                 y3="1.519525"
                                 z3="0.294309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.050519"
                                 y3="-2.754157"
                                 z3="-0.147212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.898778"
                                 y3="2.654806"
                                 z3="0.149577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.036758"
                                 y3="-1.523348"
                                 z3="-0.219721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.690237"
                                 y3="0.899163"
                                 z3="-0.031765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.514543"
                                 y3="-2.381299"
                                 z3="-0.046891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.445158"
                                 y3="-0.05913"
                                 z3="0.226329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                        </bondArray>
                        <formula concise="C17H12BrN5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">354.11939999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H12BrN5/c18-12-5-4-6-13(9-12)22-16-15-10-21-23(17(15)20-11-19-16)14-7-2-1-3-8-14/h1-11,22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,22,23,17,13,14,16,11,15,21,12,10,7,9,8,1,6,5,4,3,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:35BrNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s2;s4s7;s3;s10;s10;s5s6;s12;s12;s13;s14;s18s19;s1s16;s17;s21s22;s11;s3;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 9.279783 0.000000 5.408764 4.704750 0.000000 9.567092 1.408600 4.482601 0.000000 7.499214 2.489537 4.245397 3.639372 0.000000 5.192205 4.119999 2.395068 4.642356 2.455044 0.000000 7.270578 2.267268 2.438232 2.301711 2.486663 2.420546 0.000000 7.928548 1.393892 3.713361 2.304794 1.370998 2.745251 1.433031 0.000000 5.839415 3.601755 1.384965 3.727731 2.860433 1.367589 1.435439 2.437545 0.000000 10.471441 1.437703 6.121420 2.451059 3.178958 5.279544 3.684829 2.571168 4.957920 0.000000 8.450259 2.209632 3.201412 1.354742 3.607844 3.833270 1.432922 2.277543 2.681189 3.564537 0.000000 4.236844 6.077660 1.421084 5.903657 5.290232 3.025751 3.814929 4.990067 2.555317 7.474909 4.615077 0.000000 10.534950 2.478050 6.777848 3.751331 3.036491 5.445119 4.433562 3.064683 5.477024 1.417361 4.684042 8.030909 0.000000 11.725805 2.457066 7.071950 2.800788 4.574216 6.546336 4.665692 3.801206 6.046382 1.416879 4.133627 8.473141 2.463873 0.000000 6.164507 3.624241 3.630963 4.530274 1.357627 1.371514 2.720710 2.273873 2.350159 4.503263 4.106995 4.394065 4.376676 5.875240 0.000000 2.907231 6.705352 2.503451 6.796612 5.388323 2.935037 4.543526 5.448779 3.119959 8.016727 5.608521 1.421532 8.343562 9.158492 4.232746 0.000000 4.759645 7.074051 2.421183 6.660141 6.597560 4.425568 4.825108 6.134250 3.766763 8.504640 5.311359 1.422852 9.198843 9.370812 5.784991 2.461224 0.000000 11.850317 3.758900 8.186214 4.888171 4.380046 6.818963 5.824972 4.473016 6.888242 2.437387 5.959180 9.441909 1.411254 2.826550 5.687621 9.733028 10.606746 0.000000 12.910403 3.745970 8.428534 4.210226 5.548423 7.718714 6.001778 5.002129 7.344622 2.439257 5.540877 9.816695 2.831973 1.409493 6.897254 10.433134 10.754026 2.441511 0.000000 12.976832 4.261700 8.928084 5.083052 5.479760 7.845812 6.498265 5.282762 7.716147 2.824114 6.326546 10.258720 2.456825 2.453502 6.828201 10.699800 11.322754 1.413224 1.414613 0.000000 1.965942 8.109196 3.756726 8.159974 6.747602 4.294512 5.930967 6.854157 4.516900 9.422683 6.935278 2.426271 9.728852 10.560684 5.537540 1.406143 2.793705 11.111174 11.839046 12.098050 0.000000 4.235040 8.420329 3.721509 8.058056 7.740481 5.418333 6.157232 7.411260 4.991671 9.841894 6.712413 2.453541 10.466504 10.749598 6.788368 2.838169 1.407229 11.877672 12.124683 12.649387 2.417997 0.000000 2.917750 8.900860 4.267869 8.747646 7.827994 5.388322 6.649382 7.745630 5.320062 10.277061 7.443775 2.848867 10.727602 11.313989 6.705994 2.475802 2.454410 12.129946 12.645939 13.028183 1.409397 1.414771 0.000000 8.681772 3.235641 3.277055 2.102820 4.652132 4.516811 2.294271 3.350185 3.214441 4.510968 1.089375 4.594002 5.711257 4.864687 5.013139 5.779657 5.000795 6.939000 6.266909 7.185693 7.007081 6.402769 7.310697 0.000000 6.266044 4.687835 1.022127 4.162010 4.762224 3.276720 2.539911 3.957684 2.034760 6.125259 2.810058 2.063251 6.969963 6.901143 4.384778 3.372432 2.503510 8.353771 8.296336 8.948329 4.489342 3.908215 4.741988 2.570628 0.000000 9.674850 2.703715 6.353299 4.103793 2.265788 4.720011 4.184154 2.751193 4.990907 2.176977 4.765387 7.502419 1.092378 3.449064 3.522451 7.653936 8.757410 2.187092 3.924276 3.451841 9.009521 9.955729 10.090628 5.845410 6.697805 0.000000 11.838181 2.661870 6.887026 2.412672 5.068875 6.741618 4.599331 4.052168 6.031185 2.171362 3.753838 8.307573 3.445643 1.091998 6.276728 9.141968 9.065073 3.918399 2.186717 3.450215 10.523817 10.465926 11.154489 4.280275 6.562894 4.339261 0.000000 5.982044 4.546999 4.482733 5.562080 2.086971 2.090246 3.814133 3.267523 3.316596 5.234303 5.198254 5.012707 4.838870 6.642904 1.093813 4.550190 6.434083 6.022548 7.536337 7.280800 5.713208 7.287661 6.999483 6.105519 5.326226 3.843360 7.154425 0.000000 3.033743 6.249238 2.746333 6.559619 4.616969 2.203630 4.258036 4.909537 2.841777 7.467968 5.504774 2.172852 7.636804 8.699416 3.360116 1.090565 3.444034 8.996707 9.906070 10.047793 2.195584 3.928611 3.470866 5.877978 3.745998 6.862883 8.806661 3.532723 0.000000 5.857000 6.944695 2.631085 6.322686 6.862648 4.935392 4.789723 6.189172 4.008302 8.381109 4.973114 2.189379 9.223216 9.103994 6.237596 3.456350 1.097366 10.611675 10.508305 11.202125 3.891058 2.171549 3.444400 4.457336 2.261019 8.905973 8.679222 7.012928 4.350324 0.000000 12.072087 4.640578 8.821783 5.863827 4.770820 7.220474 6.549000 5.139755 7.476509 3.427578 6.848971 10.004044 2.166489 3.922026 5.978550 10.155494 11.237030 1.095486 3.436742 2.179049 11.500530 12.456114 12.598533 7.867188 9.088422 2.509817 5.013838 6.120133 9.337044 11.328437 0.000000 13.872999 4.621938 9.219056 4.837843 6.588630 8.684434 6.827288 5.944869 8.213472 3.429940 6.192379 10.626840 3.927423 2.167238 7.927259 11.325478 11.483534 3.436698 1.095459 2.180599 12.727866 12.872809 13.471470 6.789237 8.994306 5.019705 2.513834 8.601903 10.852621 11.155620 4.346073 0.000000 13.981056 5.356931 10.019166 6.149906 6.484189 8.883148 7.591478 6.360712 8.797038 3.919355 7.410362 11.343645 3.448109 3.445175 7.818673 11.758041 12.416382 2.181625 2.182493 1.095242 13.152255 13.739982 14.102815 8.249922 10.043331 4.357655 4.357336 8.199534 11.080284 12.296562 2.514854 2.516132 0.000000 5.090707 9.229403 4.589849 8.742474 8.724306 6.454116 6.989654 8.303206 5.921460 10.663270 7.387750 3.444074 11.367662 11.490612 7.825594 3.932970 2.169493 12.775951 12.883480 13.484309 3.413449 1.094803 2.172957 6.942487 4.589862 10.910102 11.126941 8.361091 5.023391 2.494093 13.397443 13.579533 14.578664 0.000000 3.023743 9.986649 5.360575 9.839686 8.848533 6.397061 7.738758 8.816564 6.398779 11.356675 8.533147 3.941615 11.778485 12.404044 7.684982 3.462429 3.448147 13.176280 13.732364 14.096964 2.184911 2.188974 1.092780 8.378130 5.814354 11.114039 12.247003 7.897554 4.372772 4.350434 13.617341 14.562582 15.167898 2.516577 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H12BrN5</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="5.474792"
                                 y3="-1.622146"
                                 z3="0.010156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.553657"
                                 y3="0.522945"
                                 z3="0.00151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.050735"
                                 y3="1.48946"
                                 z3="-0.008482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.41071"
                                 y3="1.92427"
                                 z3="0.00443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.022188"
                                 y3="-1.439795"
                                 z3="-0.005557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.348083"
                                 y3="-0.800218"
                                 z3="-0.006371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.32651"
                                 y3="0.947571"
                                 z3="-0.002285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.305965"
                                 y3="-0.09849"
                                 z3="-0.002768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.048073"
                                 y3="0.534058"
                                 z3="-0.00623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.876467"
                                 y3="-0.040226"
                                 z3="0.002853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.0780"
                                 y3="2.167601"
                                 z3="0.005179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.465976"
                                 y3="1.360729"
                                 z3="-0.007969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.058631"
                                 y3="-1.445622"
                                 z3="-0.021457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.990744"
                                 y3="0.834621"
                                 z3="0.026814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.689234"
                                 y3="-1.697449"
                                 z3="-0.00582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.138878"
                                 y3="0.108563"
                                 z3="-0.001876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.218179"
                                 y3="2.568485"
                                 z3="-0.01288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.370493"
                                 y3="-1.965866"
                                 z3="-0.02265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-7.292566"
                                 y3="0.294317"
                                 z3="0.025645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.491766"
                                 y3="-1.105974"
                                 z3="0.000472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.545019"
                                 y3="0.110009"
                                 z3="0.00057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.624785"
                                 y3="2.526663"
                                 z3="-0.010705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.31399"
                                 y3="1.291137"
                                 z3="-0.003634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.742042"
                                 y3="3.203874"
                                 z3="0.008141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.717215"
                                 y3="2.455642"
                                 z3="-0.010109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.187883"
                                 y3="-2.105046"
                                 z3="-0.037172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.823016"
                                 y3="1.913508"
                                 z3="0.045017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.39952"
                                 y3="-2.752196"
                                 z3="-0.006842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.551679"
                                 y3="-0.810417"
                                 z3="0.000259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.702731"
                                 y3="3.537245"
                                 z3="-0.018334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.512207"
                                 y3="-3.051977"
                                 z3="-0.041861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-8.153596"
                                 y3="0.971299"
                                 z3="0.044401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-8.505884"
                                 y3="-1.519639"
                                 z3="-0.00077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.195651"
                                 y3="3.460842"
                                 z3="-0.01456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.406156"
                                 y3="1.25456"
                                 z3="-0.001916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                        </bondArray>
                        <formula concise="C17H12BrN5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">354.11939999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H12BrN5/c18-12-5-4-6-13(9-12)22-16-15-10-21-23(17(15)20-11-19-16)14-7-2-1-3-8-14/h1-11,22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,22,23,17,13,14,16,11,15,21,12,10,7,9,8,1,6,5,4,3,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:35BrNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s2;s4s7;s3;s10;s10;s5s6;s12;s12;s13;s14;s18s19;s1s16;s17;s21s22;s11;s3;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6320435 0.0700550 0.0630657</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= 13041 NPrTT= 67299 LenC2= 10684 LenP2D= 34035.</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= 255 RedAO= T EigKep= 7.16D-04 NBF= 255</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255</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= 238 238 240 242 242 MxSgAt= 35 MxSgA2= 35.</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">-940.623308158350</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.642594295141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019286136791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.861311915864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.218717620723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.866261262165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004949346301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.911225404360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044964142195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.914844835146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003619430787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.915644203982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000799368836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.915672485701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028281719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.915683718579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011232878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.915684588314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000869734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.915684666338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.915684676920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.915684678060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.915684678169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.915684678157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-940.915684678</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">9.275752311683e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.438873003462e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.941889443620e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=541306771.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      217171 IEndB=      217171 NGot=   939524096 MDV=   406605806</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   406605806 LenY=   406540340</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=  32640 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 939523487 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=541100348.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 32640 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">107 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 1.14D+03 2.31D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 107 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 2.95D+02 4.17D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 1.39D+00 1.22D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 8.45D-04 2.37D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">95 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 2.54D-07 3.88D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 2.62D-11 5.12D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 2.32D-15 3.83D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 543 with 108 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 266.92 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">459.350 16.046 256.760 -0.302 0.461 84.653</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">764.947 14.276 575.175 -0.750 1.479 127.714</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">PT3194.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-27T19:02:25.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-14.10048 -14.07068 -14.05177 -14.02021 -14.01608 -10.01943 -9.99608 -9.97997 -9.97911 -9.96984 -9.96164 -9.95678 -9.94446 -9.93004 -9.92915 -9.92499 -9.91965 -9.91217 -9.91120 -9.91016 -9.90963 -9.90752 -0.99127 -0.93466 -0.89969 -0.83323 -0.81141 -0.80343 -0.76498 -0.75764 -0.74324 -0.70200 -0.68486 -0.68117 -0.67820 -0.63641 -0.61692 -0.59217 -0.58108 -0.57135 -0.54943 -0.53861 -0.51751 -0.50619 -0.48215 -0.47494 -0.46638 -0.45399 -0.44068 -0.43434 -0.42427 -0.41768 -0.40964 -0.40245 -0.40118 -0.39278 -0.39026 -0.38901 -0.37729 -0.36527 -0.34572 -0.33741 -0.33337 -0.32538 -0.32474 -0.30989 -0.29751 -0.27716 -0.27130 -0.27076 -0.25474 -0.25362 -0.25324 -0.23124 -0.22793 -0.22247 -0.21197 -0.20458</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="177">-0.09708 -0.07213 -0.05681 -0.04847 -0.04482 -0.03732 -0.03410 -0.00489 0.02167 0.04621 0.05165 0.05816 0.07749 0.07800 0.08161 0.09199 0.09534 0.10349 0.10647 0.11334 0.12199 0.12586 0.13119 0.13751 0.14585 0.15183 0.15968 0.16220 0.16840 0.17566 0.18157 0.19220 0.19706 0.21192 0.22067 0.22259 0.22402 0.23295 0.23855 0.24440 0.24774 0.25290 0.26285 0.26352 0.26893 0.27418 0.27583 0.28326 0.28759 0.29173 0.30052 0.30432 0.30960 0.32193 0.32251 0.32983 0.33255 0.33615 0.34113 0.34922 0.35350 0.35470 0.35536 0.36361 0.36402 0.37373 0.37713 0.37855 0.38576 0.38622 0.39197 0.39251 0.39755 0.39969 0.40113 0.41296 0.41854 0.42928 0.43290 0.43464 0.43841 0.44478 0.45694 0.45956 0.47029 0.47449 0.47473 0.49419 0.50599 0.51448 0.52761 0.53930 0.55829 0.55935 0.57609 0.57738 0.58617 0.59925 0.60870 0.60958 0.61661 0.61808 0.62501 0.63523 0.64537 0.66245 0.66404 0.67805 0.69228 0.70962 0.71609 0.72371 0.73187 0.79076 0.80119 0.82422 0.84454 0.85476 0.86793 0.88637 0.90032 0.90981 0.91805 0.93414 0.94918 0.95983 0.97141 0.98294 0.98995 0.99859 1.00310 1.02247 1.06949 1.07845 1.09781 1.11734 1.12516 1.13834 1.15515 1.17048 1.18523 1.21170 1.22462 1.23265 1.30883 1.32915 1.37317 1.39802 1.42289 1.44646 1.47323 1.47945 1.52688 1.55346 7.62296 22.25972 22.29818 22.35451 22.47509 22.52542 22.54260 22.55283 22.55556 22.56990 22.58912 22.62464 22.63022 22.67666 22.67890 22.70971 22.75961 22.76990 31.45311 31.47326 31.48806 31.52731 31.54950</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">Br N N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">0.004022 -0.263550 -0.448374 -0.000548 -0.054737 -0.113076 -0.017678 0.137515 0.227147 0.415677 -0.420396 0.471000 -0.350837 -0.398901 -0.355403 -0.247781 -0.465187 -0.226599 -0.203182 -0.244755 -0.195912 -0.186104 -0.239949 0.258543 0.319656 0.314349 0.285394 0.253135 0.342980 0.224617 0.228542 0.229297 0.230202 0.235699 0.255192</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Br N N N 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="23">0.004022 -0.263550 -0.128718 -0.000548 -0.054737 -0.113076 -0.017678 0.137515 0.227147 0.415677 -0.161853 0.471000 -0.036488 -0.113507 -0.102268 0.095199 -0.240570 0.001942 0.026116 -0.014553 -0.195912 0.049596 0.015242</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.48480235e-01 1.43909507e+00 -4.17833807e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
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                        y3="-0.526702"
                        z3="-0.0539"/>
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                        x3="-2.160441"
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                        x3="2.213254"
                        y3="-1.893833"
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                        x3="-1.182863"
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                        z3="0.208006"/>
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                        x3="0.264751"
                        y3="-0.67962"
                        z3="-0.019972"/>
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                        x3="1.364637"
                        y3="0.236489"
                        z3="0.047646"/>
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                        x3="-1.048566"
                        y3="-0.106644"
                        z3="0.065949"/>
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                        x3="3.908079"
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                        x3="0.861166"
                        y3="-1.975018"
                        z3="-0.159613"/>
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                        id="a12"
                        x3="-3.548865"
                        y3="-0.634033"
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                        id="a13"
                        x3="4.260334"
                        y3="1.239968"
                        z3="0.063492"/>
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                        y3="-1.12821"
                        z3="-0.146493"/>
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                        id="a22"
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                        y3="-1.527317"
                        z3="0.028609"/>
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                        x3="-6.366033"
                        y3="-0.225541"
                        z3="0.182007"/>
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                        x3="-1.947866"
                        y3="-1.924016"
                        z3="-0.103365"/>
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                        id="a26"
                        x3="3.476754"
                        y3="1.996816"
                        z3="0.143945"/>
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                        id="a27"
                        x3="4.609009"
                        y3="-2.175511"
                        z3="-0.228715"/>
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                        id="a28"
                        x3="-0.202095"
                        y3="3.085362"
                        z3="0.373187"/>
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                        id="a29"
                        x3="-3.36786"
                        y3="1.519525"
                        z3="0.294309"/>
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                        id="a30"
                        x3="-4.050519"
                        y3="-2.754157"
                        z3="-0.147212"/>
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                        id="a31"
                        x3="5.898778"
                        y3="2.654806"
                        z3="0.149577"/>
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                        id="a32"
                        x3="7.036758"
                        y3="-1.523348"
                        z3="-0.219721"/>
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                        id="a33"
                        x3="7.690237"
                        y3="0.899163"
                        z3="-0.031765"/>
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                        x3="-6.514543"
                        y3="-2.381299"
                        z3="-0.046891"/>
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                        id="a35"
                        x3="-7.445158"
                        y3="-0.05913"
                        z3="0.226329"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">354.11939999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H12BrN5/c18-12-5-4-6-13(9-12)22-16-15-10-21-23(17(15)20-11-19-16)14-7-2-1-3-8-14/h1-11,22H">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
