<?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">000130057</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Jul-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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="0.6471"
                        y3="3.8921"
                        z3="0.2253"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.9455"
                        y3="-3.0733"
                        z3="0.6153"/>
                  <atom elementType="N" id="a3" x3="0.3642" y3="1.0671" z3="0.8966"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.2593"
                        y3="1.5857"
                        z3="-0.1567"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.3423"
                        y3="-0.5316"
                        z3="-0.8087"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.6868"
                        y3="-1.3235"
                        z3="1.1823"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.8197"
                        y3="-2.0484"
                        z3="0.2434"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.1598"
                        y3="-1.6413"
                        z3="-0.8261"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.9277"
                        y3="1.2230"
                        z3="1.5234"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.0570"
                        y3="-0.1029"
                        z3="0.7668"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.2290"
                        y3="0.2403"
                        z3="0.1119"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.0447"
                        y3="1.0482"
                        z3="0.5304"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.1286"
                        y3="-0.7887"
                        z3="-0.1482"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.1265"
                        y3="2.0519"
                        z3="0.3264"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.5793"
                        y3="-0.2149"
                        z3="0.3171"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.5250"
                        y3="2.1530"
                        z3="-0.1595"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.6145"
                        y3="-0.3766"
                        z3="-0.6039"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.5600"
                        y3="1.9914"
                        z3="-1.0804"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.6355"
                        y3="-2.2348"
                        z3="0.8750"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.1048"
                        y3="0.7267"
                        z3="-1.3025"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.9991"
                        y3="0.7560"
                        z3="-0.6726"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.9685"
                        y3="-1.5538"
                        z3="-1.6280"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.8022"
                        y3="-2.8455"
                        z3="-0.2272"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.9764"
                        y3="2.2021"
                        z3="2.0123"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.0069"
                        y3="0.4870"
                        z3="2.3332"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.1649"
                        y3="-1.0324"
                        z3="0.8901"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.1442"
                        y3="3.1507"
                        z3="0.0213"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.9476"
                        y3="2.8517"
                        z3="-1.6185"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.4207"
                        y3="-3.2552"
                        z3="1.1737"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.9124"
                        y3="0.6159"
                        z3="-2.0217"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.9279"
                        y3="1.1416"
                        z3="0.3506"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.5724"
                        y3="1.4850"
                        z3="-1.3689"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.0684"
                        y3="0.6760"
                        z3="-0.8994"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.4114"
                        y3="-2.3308"
                        z3="-0.9963"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.7621"
                        y3="-1.1364"
                        z3="-2.2570"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.2360"
                        y3="-2.0196"
                        z3="-2.2965"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.9113"
                        y3="-1.6859"
                        z3="-1.5107"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.4324"
                        y3="-3.6576"
                        z3="-0.6288"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
               </bondArray>
               <formula concise="C 15 H 15 Br 1 N 6 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">360.1040999999998</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/C15H15BrN6O/c1-21(2)13-12-14(18-8-17-13)22(15(16)20-12)7-10-4-3-5-11(6-10)19-9-23/h3-6,8-9,19H,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,18,16,20,15,9,19,23,12,17,11,13,10,14,1,7,6,8,4,5,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.2,23.1/rA:38BrO1NN2NN2N2NCC3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3s6;s4s10;s9;s5s7s11;s1s3s4;s12;s12;s8s15;s16;s6s7;s17s18;s5;s5;s2s8;s9;s9;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s8;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-29448.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=000130057.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000130057</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">79 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">78.9183361 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">3 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 12 15 15 16 16 17 18 18 19 20 21 21 21 22 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">14 23 9 10 14 11 14 13 21 22 10 19 13 19 17 23 37 12 24 25 11 13 15 16 17 26 18 27 20 20 28 29 30 31 32 33 34 35 36 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.9043 1.223 1.4444 1.3659 1.3697 1.3723 1.3168 1.4055 1.4518 1.452 1.3415 1.3509 1.3548 1.355 1.3951 1.3916 1.0176 1.5048 1.0955 1.0972 1.3857 1.3913 1.3881 1.3882 1.395 1.0809 1.3948 1.0831 1.3949 1.3948 1.0862 1.0847 1.0871 1.0958 1.0947 1.096 1.095 1.0953 1.0956 1.1036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">9 9 10 11 13 13 21 10 13 17 17 23 3 3 3 12 12 24 3 3 6 4 4 10 9 9 15 5 5 7 1 1 3 12 12 17 12 12 18 8 8 15 16 16 20 6 6 7 17 17 18 5 5 5 31 31 32 5 5 5 34 34 35 2 2 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">3 3 3 4 5 5 5 6 7 8 8 8 9 9 9 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 21 21 21 22 22 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">10 14 14 14 21 22 22 19 19 23 37 37 12 24 25 24 25 25 6 11 11 10 13 13 15 16 16 7 11 11 3 4 4 17 26 26 18 27 27 15 20 20 20 28 28 7 29 29 18 30 30 31 32 33 32 33 33 34 35 36 35 36 36 8 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">125.9699 126.9309 107.099 104.8506 120.5863 120.5844 118.8262 110.4594 117.5092 127.9858 115.8217 116.1925 111.4102 109.2634 108.2078 111.4285 110.8278 105.4831 127.5883 105.1734 127.2383 110.7317 132.3942 116.8741 119.5385 119.4932 120.9682 120.1848 120.7245 119.0907 125.2245 122.63 112.1453 119.5207 117.3293 123.149 119.5145 121.9028 118.5441 120.02 119.9925 119.9875 120.0009 120.0067 119.9904 128.8283 115.6509 115.5208 120.0082 120.7875 119.2042 111.73 110.7716 110.9304 109.5285 106.3981 107.2941 110.3945 111.6069 110.8088 107.9784 108.7079 107.2194 129.6176 120.9067 109.4757</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">10 10 10 14 14 14 9 9 14 14 9 9 10 10 14 14 11 11 21 21 22 22 13 13 13 22 22 22 13 13 13 21 21 21 19 19 10 10 19 19 13 13 23 23 37 37 17 17 37 37 3 3 24 24 25 25 3 3 6 6 4 4 10 10 9 9 16 16 9 9 15 15 12 12 26 26 12 12 27 27 8 8 15 15 16 16 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">9 9 9 9 9 9 10 10 10 10 14 14 14 14 11 11 14 14 13 13 13 13 21 21 21 21 21 21 22 22 22 22 22 22 10 10 19 19 13 13 19 19 17 17 17 17 23 23 23 23 12 12 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">12 24 25 12 24 25 6 11 6 11 1 4 1 4 10 13 1 3 7 11 7 11 31 32 33 31 32 33 34 35 36 34 35 36 3 11 7 29 5 11 6 29 15 20 15 20 2 38 2 38 15 16 15 16 15 16 4 13 4 13 5 7 5 7 17 26 17 26 18 27 18 27 8 20 8 20 20 28 20 28 18 30 18 30 17 30 17 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">-89.991 146.4549 32.0836 90.2002 -33.3539 -147.7252 0.2092 -179.7827 -179.9507 0.0574 -0.067 179.7851 -179.9051 -0.053 0.014 179.9757 179.8804 0.0239 -150.056 29.9962 29.2983 -150.6496 39.2869 -83.1271 157.8295 -140.0785 97.5075 -21.536 -73.5175 166.3871 46.9712 105.848 -14.2475 -133.6634 -179.9999 -0.0097 0.0123 -179.9522 -179.9671 -0.0183 0.0014 179.9658 -0.0056 -179.9837 179.9899 0.0118 -0.0063 -179.9976 179.9982 0.0069 89.9726 -89.9982 -147.7128 32.3164 -30.575 149.4542 -0.0453 179.9864 179.9627 -0.0056 0.0088 -179.9397 179.9686 0.0202 -179.9777 0.3735 -0.0073 -179.6562 179.9755 -2.3179 0.0052 177.7118 -179.9782 0.0 -0.3507 179.6274 0.0043 179.4841 -177.7793 1.7004 179.9876 0.0991 0.0094 -179.879 -0.0116 179.8786 -179.4914 0.3988</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">204</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 14028 NPrTT= 71766 LenC2= 12177 LenP2D= 38613.</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= 261 RedAO= T EigKep= 5.68D-04 NBF= 261</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261</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 24 out of a maximum of 204</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="108">0.00121 0.00131 0.00198 0.00667 0.01057 0.01188 0.01552 0.01652 0.01775 0.01794 0.01811 0.02040 0.02146 0.02154 0.02161 0.02172 0.02178 0.02182 0.02205 0.02206 0.02238 0.02259 0.02347 0.02380 0.02462 0.03156 0.04263 0.05094 0.05191 0.06527 0.07330 0.07518 0.07613 0.07665 0.07782 0.10292 0.13684 0.15261 0.15587 0.15712 0.15913 0.15969 0.15991 0.16001 0.16006 0.16011 0.16022 0.16191 0.16551 0.17055 0.18008 0.21971 0.21984 0.22258 0.22824 0.23120 0.23294 0.23507 0.23932 0.24291 0.24837 0.24873 0.25010 0.25075 0.25434 0.25608 0.27185 0.30687 0.32280 0.33327 0.33868 0.34036 0.34125 0.34163 0.34275 0.34330 0.34563 0.34998 0.35199 0.35260 0.35472 0.35705 0.36006 0.37698 0.38620 0.39658 0.39940 0.42453 0.42733 0.43032 0.44237 0.44710 0.46077 0.46485 0.46564 0.46760 0.47330 0.48020 0.48632 0.49318 0.49525 0.52045 0.53308 0.53584 0.55902 0.58218 0.59856 0.91946</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.93616940D-08.</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">0.00167972 0.00000154 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000056 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="194">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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="194">3.63012 2.38010 2.77906 2.65487 2.64863 2.67706 2.51618 2.59701 2.78377 2.78343 2.57119 2.58294 2.61681 2.57090 2.69421 2.62890 1.93472 2.88638 2.08784 2.09245 2.69119 2.72163 2.67053 2.67358 2.68054 2.06386 2.66921 2.07188 2.68517 2.65997 2.06962 2.06773 2.07415 2.07666 2.09362 2.09311 2.09225 2.09274 2.07643 2.10659 2.17166 2.27092 1.84054 1.82377 2.15372 2.11010 2.01908 1.93594 2.09949 2.24979 2.01777 2.01558 1.99400 1.90739 1.82906 1.92426 1.91922 1.88505 2.20205 1.85185 2.22926 1.91669 2.33762 2.02887 2.10051 2.08157 2.10033 2.05642 2.18692 2.03985 2.11907 2.17188 1.99192 2.08636 2.11519 2.08164 2.09218 2.09602 2.09496 2.13653 2.05038 2.09628 2.10014 2.09529 2.08771 2.23290 2.02897 2.02132 2.09103 2.09672 2.09542 1.93386 1.91846 1.91648 1.90307 1.90478 1.88647 1.91975 1.92226 1.89866 1.89356 1.91707 1.91258 2.20585 2.13968 1.93766 -1.88953 2.22869 0.21212 1.23832 -0.92665 -2.94321 -0.02225 3.12770 3.13025 -0.00299 0.03889 -3.12869 -3.11446 0.00115 -0.00315 3.14090 3.11593 0.00123 3.12195 -0.02183 0.00700 -3.13678 0.03737 -2.06723 2.14281 -3.12959 1.04899 -1.02415 -2.13352 2.06342 -0.03306 1.03276 -1.05349 3.13321 -3.13329 -0.00185 -0.00510 3.13914 -3.13682 0.00676 0.00253 3.14148 -0.03682 3.10559 3.11575 -0.02503 0.00591 -3.13534 3.13655 -0.00470 0.61827 -2.56537 2.77417 -0.40947 -1.43235 1.66719 0.00388 -3.13968 -3.12918 0.01045 -0.01261 3.12682 3.13156 -0.01220 3.10163 -0.04159 0.00255 -3.14068 -3.09355 0.05509 0.00600 -3.12854 3.13447 -0.00795 -0.00552 3.13524 -0.00919 -3.14031 3.12536 -0.00576 -3.13757 -0.00222 0.00482 3.14017 0.00378 -3.13157 3.13495 -0.00041</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="194">0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="194">0.00002 0.00001 -0.00003 0.00000 0.00002 0.00009 -0.00004 -0.00002 0.00005 0.00003 -0.00001 0.00007 0.00009 -0.00005 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00007 -0.00003 0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00002 -0.00003 0.00000 0.00004 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00005 0.00009 -0.00008 -0.00001 -0.00003 0.00005 -0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00005 0.00004 -0.00001 0.00002 -0.00001 -0.00003 -0.00004 -0.00001 0.00006 -0.00002 0.00005 0.00003 -0.00007 0.00002 0.00004 -0.00005 0.00003 0.00001 -0.00001 0.00000 0.00009 0.00006 0.00007 0.00030 0.00028 0.00029 0.00004 0.00020 -0.00014 0.00003 -0.00017 -0.00016 0.00001 0.00003 0.00009 0.00011 -0.00006 -0.00007 0.00020 0.00034 -0.00013 0.00001 -0.00049 -0.00052 -0.00055 -0.00018 -0.00021 -0.00024 0.00102 0.00100 0.00099 0.00072 0.00069 0.00069 0.00030 0.00010 -0.00018 0.00004 0.00024 0.00011 0.00009 -0.00014 0.00041 0.00039 0.00030 0.00027 -0.00011 -0.00011 0.00001 0.00001 -0.00098 -0.00098 -0.00095 -0.00095 -0.00099 -0.00099 -0.00008 -0.00010 0.00009 0.00008 -0.00034 -0.00020 -0.00032 -0.00018 0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="194">0.00001 0.00000 -0.00007 0.00000 0.00003 0.00011 -0.00001 -0.00006 -0.00001 -0.00003 -0.00003 0.00008 0.00012 -0.00007 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00007 -0.00004 0.00004 0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00007 0.00005 0.00000 -0.00002 -0.00006 -0.00005 -0.00002 0.00003 -0.00001 -0.00004 -0.00003 0.00006 0.00012 -0.00009 -0.00003 -0.00008 0.00013 -0.00005 -0.00002 0.00002 0.00001 0.00000 0.00006 -0.00006 0.00003 -0.00002 0.00000 -0.00005 0.00001 0.00003 0.00000 0.00000 0.00000 0.00003 -0.00006 0.00004 -0.00003 0.00002 0.00001 -0.00004 -0.00003 0.00009 -0.00001 -0.00002 0.00001 0.00005 -0.00005 0.00000 0.00003 -0.00011 0.00007 0.00000 0.00002 -0.00001 -0.00024 -0.00030 -0.00027 0.00041 0.00034 0.00038 0.00035 0.00027 -0.00017 -0.00024 -0.00050 -0.00037 0.00005 0.00018 -0.00013 -0.00004 0.00010 -0.00003 0.00054 0.00056 -0.00016 -0.00015 -0.00104 -0.00099 -0.00103 -0.00037 -0.00032 -0.00036 0.00118 0.00114 0.00109 0.00053 0.00049 0.00044 -0.00004 0.00005 -0.00005 -0.00012 0.00027 0.00026 -0.00012 -0.00004 0.00120 0.00113 0.00089 0.00083 -0.00033 -0.00033 -0.00002 -0.00002 -0.00198 -0.00203 -0.00188 -0.00193 -0.00198 -0.00203 0.00024 0.00017 0.00016 0.00009 -0.00035 -0.00033 -0.00026 -0.00024 -0.00011 0.00002 -0.00006 0.00007 0.00007 0.00010 0.00002 0.00005 -0.00005 0.00001 -0.00018 -0.00011 0.00005 -0.00003 0.00002 -0.00005 0.00012 0.00008 0.00006 0.00002 -0.00009 -0.00005 -0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="194">3.63013 2.38010 2.77899 2.65487 2.64866 2.67717 2.51617 2.59696 2.78377 2.78340 2.57115 2.58301 2.61694 2.57083 2.69421 2.62890 1.93473 2.88639 2.08785 2.09246 2.69120 2.72157 2.67049 2.67362 2.68057 2.06386 2.66918 2.07189 2.68514 2.66000 2.06963 2.06773 2.07415 2.07666 2.09359 2.09313 2.09225 2.09273 2.07643 2.10659 2.17164 2.27095 1.84054 1.82377 2.15371 2.11009 2.01912 1.93591 2.09949 2.24981 2.01777 2.01556 1.99406 1.90745 1.82905 1.92424 1.91916 1.88500 2.20203 1.85188 2.22925 1.91666 2.33759 2.02893 2.10063 2.08148 2.10030 2.05634 2.18705 2.03979 2.11905 2.17190 1.99192 2.08635 2.11525 2.08158 2.09221 2.09600 2.09495 2.13648 2.05039 2.09631 2.10014 2.09530 2.08770 2.23292 2.02891 2.02135 2.09100 2.09674 2.09543 1.93382 1.91843 1.91657 1.90306 1.90476 1.88648 1.91980 1.92221 1.89867 1.89359 1.91696 1.91265 2.20584 2.13969 1.93765 -1.88977 2.22839 0.21186 1.23872 -0.92630 -2.94284 -0.02190 3.12797 3.13008 -0.00323 0.03839 -3.12906 -3.11441 0.00132 -0.00328 3.14086 3.11603 0.00119 3.12249 -0.02127 0.00683 -3.13692 0.03633 -2.06822 2.14178 -3.12996 1.04868 -1.02451 -2.13233 2.06457 -0.03197 1.03329 -1.05299 3.13365 -3.13333 -0.00180 -0.00515 3.13902 -3.13655 0.00702 0.00241 3.14144 -0.03562 3.10672 3.11663 -0.02421 0.00558 -3.13566 3.13652 -0.00472 0.61629 -2.56740 2.77229 -0.41140 -1.43434 1.66516 0.00412 -3.13951 -3.12902 0.01053 -0.01296 3.12649 3.13130 -0.01244 3.10153 -0.04158 0.00249 -3.14061 -3.09348 0.05519 0.00603 -3.12849 3.13442 -0.00794 -0.00569 3.13513 -0.00914 -3.14033 3.12538 -0.00581 -3.13744 -0.00214 0.00488 3.14019 0.00369 -3.13162 3.13493 -0.00038</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000027 0.000006 0.006868 0.001680</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">-7.260175e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 12 15 15 16 16 17 18 18 19 20 21 21 21 22 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">14 23 9 10 14 11 14 13 21 22 10 19 13 19 17 23 37 12 24 25 11 13 15 16 17 26 18 27 20 20 28 29 30 31 32 33 34 35 36 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.921 1.2595 1.4706 1.4049 1.4016 1.4166 1.3315 1.3743 1.4731 1.4729 1.3606 1.3668 1.3848 1.3605 1.4257 1.3912 1.0238 1.5274 1.1048 1.1073 1.4241 1.4402 1.4132 1.4148 1.4185 1.0921 1.4125 1.0964 1.4209 1.4076 1.0952 1.0942 1.0976 1.0989 1.1079 1.1076 1.1072 1.1074 1.0988 1.1148</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">9 9 10 11 13 13 21 10 13 17 17 23 3 3 3 12 12 24 3 3 6 4 4 10 9 9 15 5 5 7 1 1 3 12 12 17 12 12 18 8 8 15 16 16 20 6 6 7 17 17 18 5 5 5 31 31 32 5 5 5 34 34 35 2 2 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">3 3 3 4 5 5 5 6 7 8 8 8 9 9 9 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 21 21 21 22 22 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">10 14 14 14 21 22 22 19 19 23 37 37 12 24 25 24 25 25 6 11 11 10 13 13 15 16 16 7 11 11 3 4 4 17 26 26 18 27 27 15 20 20 20 28 28 7 29 29 18 30 30 31 32 33 32 33 33 34 35 36 35 36 36 8 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">124.4272 130.114 105.4553 104.4943 123.3991 120.8998 115.6849 110.9211 120.2922 128.9034 115.6097 115.4842 114.2475 109.2856 104.7972 110.2519 109.9632 108.0056 126.168 106.103 127.727 109.8184 133.9357 116.2458 120.3504 119.2653 120.3401 117.8239 125.3014 116.8745 121.4136 124.4396 114.1285 119.5394 121.1912 119.2693 119.8734 120.0932 120.0322 122.414 117.4781 120.1079 120.3291 120.0515 119.6167 127.9355 116.2514 115.813 119.8074 120.1331 120.0586 110.8021 109.9195 109.806 109.0378 109.1358 108.0868 109.9934 110.1377 108.7854 108.4928 109.8401 109.5829 126.3857 122.5944 111.02</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">10 10 10 14 14 14 9 9 14 14 9 9 10 10 14 14 11 11 21 21 22 22 13 13 13 22 22 22 13 13 13 21 21 21 19 19 10 10 19 19 13 13 23 23 37 37 17 17 37 37 3 3 24 24 25 25 3 3 6 6 4 4 10 10 9 9 16 16 9 9 15 15 12 12 26 26 12 12 27 27 8 8 15 15 16 16 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">9 9 9 9 9 9 10 10 10 10 14 14 14 14 11 11 14 14 13 13 13 13 21 21 21 21 21 21 22 22 22 22 22 22 10 10 19 19 13 13 19 19 17 17 17 17 23 23 23 23 12 12 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">12 24 25 12 24 25 6 11 6 11 1 4 1 4 10 13 1 3 7 11 7 11 31 32 33 31 32 33 34 35 36 34 35 36 3 11 7 29 5 11 6 29 15 20 15 20 2 38 2 38 15 16 15 16 15 16 4 13 4 13 5 7 5 7 17 26 17 26 18 27 18 27 8 20 8 20 20 28 20 28 18 30 18 30 17 30 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">-108.2624 127.6945 12.1537 70.9503 -53.0929 -168.6336 -1.2748 179.2041 179.3499 -0.1711 2.2281 -179.2606 -178.4457 0.0656 -0.1804 179.9603 178.5297 0.0703 178.8744 -1.2506 0.4009 -179.724 2.1411 -118.4437 122.774 -179.3124 60.1028 -58.6795 -122.2417 118.2255 -1.8943 59.1725 -60.3603 179.5199 -179.5243 -0.1061 -0.2923 179.8594 -179.7268 0.3876 0.1449 179.9937 -2.1095 177.9371 178.5191 -1.4344 0.3389 -179.6415 179.7109 -0.2694 35.4243 -146.9849 158.9484 -23.4609 -82.0678 95.523 0.2226 -179.8904 -179.2886 0.5985 -0.7226 179.1534 179.4249 -0.699 177.7105 -2.3832 0.1458 -179.9479 -177.2472 3.1567 0.3438 -179.2523 179.5921 -0.4557 -0.316 179.6362 -0.5265 -179.9264 179.0699 -0.33 -179.7693 -0.127 0.2761 179.9184 0.2168 -179.4257 179.6193</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="0.6471"
                                 y3="3.8921"
                                 z3="0.2253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.9455"
                                 y3="-3.0733"
                                 z3="0.6153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a3" x3="0.3642" y3="1.0671" z3="0.8966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.2593"
                                 y3="1.5857"
                                 z3="-0.1567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.3423"
                                 y3="-0.5316"
                                 z3="-0.8087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.6868"
                                 y3="-1.3235"
                                 z3="1.1823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.8197"
                                 y3="-2.0484"
                                 z3="0.2434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.1598"
                                 y3="-1.6413"
                                 z3="-0.8261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.9277"
                                 y3="1.2230"
                                 z3="1.5234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.0570"
                                 y3="-0.1029"
                                 z3="0.7668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.2290"
                                 y3="0.2403"
                                 z3="0.1119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.0447"
                                 y3="1.0482"
                                 z3="0.5304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.1286"
                                 y3="-0.7887"
                                 z3="-0.1482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.1265"
                                 y3="2.0519"
                                 z3="0.3264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.5793"
                                 y3="-0.2149"
                                 z3="0.3171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.5250"
                                 y3="2.1530"
                                 z3="-0.1595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.6145"
                                 y3="-0.3766"
                                 z3="-0.6039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.5600"
                                 y3="1.9914"
                                 z3="-1.0804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.6355"
                                 y3="-2.2348"
                                 z3="0.8750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.1048"
                                 y3="0.7267"
                                 z3="-1.3025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.9991"
                                 y3="0.7560"
                                 z3="-0.6726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.9685"
                                 y3="-1.5538"
                                 z3="-1.6280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.8022"
                                 y3="-2.8455"
                                 z3="-0.2272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.9764"
                                 y3="2.2021"
                                 z3="2.0123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.0069"
                                 y3="0.4870"
                                 z3="2.3332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.1649"
                                 y3="-1.0324"
                                 z3="0.8901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.1442"
                                 y3="3.1507"
                                 z3="0.0213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.9476"
                                 y3="2.8517"
                                 z3="-1.6185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.4207"
                                 y3="-3.2552"
                                 z3="1.1737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.9124"
                                 y3="0.6159"
                                 z3="-2.0217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.9279"
                                 y3="1.1416"
                                 z3="0.3506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.5724"
                                 y3="1.4850"
                                 z3="-1.3689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.0684"
                                 y3="0.6760"
                                 z3="-0.8994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.4114"
                                 y3="-2.3308"
                                 z3="-0.9963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.7621"
                                 y3="-1.1364"
                                 z3="-2.2570">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.2360"
                                 y3="-2.0196"
                                 z3="-2.2965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.9113"
                                 y3="-1.6859"
                                 z3="-1.5107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.4324"
                                 y3="-3.6576"
                                 z3="-0.6288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 15 Br 1 N 6 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">360.1040999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H15BrN6O/c1-21(2)13-12-14(18-8-17-13)22(15(16)20-12)7-10-4-3-5-11(6-10)19-9-23/h3-6,8-9,19H,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,18,16,20,15,9,19,23,12,17,11,13,10,14,1,7,6,8,4,5,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.2,23.1/rA:38BrO1NN2NN2N2NCC3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3s6;s4s10;s9;s5s7s11;s1s3s4;s12;s12;s8s15;s16;s6s7;s17s18;s5;s5;s2s8;s9;s9;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s8;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 7.847017 0.000000 2.917413 5.308122 0.000000 2.839823 7.027959 2.229303 0.000000 5.856004 7.848570 4.614019 3.040880 0.000000 5.302821 4.071473 2.429128 3.567789 4.237200 0.000000 6.325350 5.867390 4.020260 3.698758 2.392887 2.440548 0.000000 7.404745 2.367020 5.547044 7.215710 8.574231 5.255873 7.072693 0.000000 3.359934 4.832634 1.444364 3.620947 6.024136 3.034406 5.136484 4.916384 0.000000 4.052316 4.986606 1.365914 2.269306 3.668676 1.341474 2.676944 5.667363 2.503895 0.000000 3.981320 6.165128 2.185596 1.372285 2.430920 2.443278 2.367354 6.725848 3.594828 1.385736 0.000000 3.927676 4.219646 2.436649 4.391518 6.714367 3.675735 5.773533 3.680645 1.504757 3.316845 4.369480 0.000000 5.311048 6.534296 3.489629 2.528543 1.405499 2.831718 1.354848 7.369345 4.826464 2.366236 1.391321 5.531522 0.000000 1.904306 6.552276 1.369694 1.316801 4.278352 3.509876 4.436922 6.550798 2.517861 2.200442 2.131528 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2491406 0.1627626 0.1077401</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">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                     </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="261">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="261">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  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|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.4106 -146.6678 -137.5757</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.0055 8.2605 10.5150</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">21.8075 -15.4498 -6.3577 1.0055 8.2605 10.5150</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-70.6238 -64.6250 0.1264 -52.6336 -70.5487 -102.5753 -19.4333 -34.2889 -19.1336 -11.8601</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6377.1366 -3422.9727 -741.0312 208.9571 174.5772 -98.1407 5.7448 29.4882 -11.7299 -1800.1887 -1248.7142 -705.4898 104.6902 95.7809 -35.9858</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="0.133509"
                                 y3="3.502222"
                                 z3="-0.914417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.509784"
                                 y3="-2.089617"
                                 z3="-1.891616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.317621"
                                 y3="1.169908"
                                 z3="0.814072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.017343"
                                 y3="1.318347"
                                 z3="-0.719571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.285981"
                                 y3="-0.965282"
                                 z3="-0.722057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.990265"
                                 y3="-0.887251"
                                 z3="1.995948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.052589"
                                 y3="-1.850793"
                                 z3="1.088282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.66244"
                                 y3="-1.112207"
                                 z3="-1.785842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.909219"
                                 y3="1.450638"
                                 z3="1.574838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.157717"
                                 y3="0.066866"
                                 z3="1.040495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.206802"
                                 y3="0.166132"
                                 z3="0.082539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.199903"
                                 y3="1.217137"
                                 z3="0.792164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.203916"
                                 y3="-0.872428"
                                 z3="0.12006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.899027"
                                 y3="1.86956"
                                 z3="-0.252192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.286816"
                                 y3="0.161196"
                                 z3="-0.142992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.32353"
                                 y3="2.037034"
                                 z3="1.05077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.509007"
                                 y3="-0.070445"
                                 z3="-0.824669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.540984"
                                 y3="1.795206"
                                 z3="0.376652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.996477"
                                 y3="-1.810921"
                                 z3="1.944955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.639245"
                                 y3="0.749007"
                                 z3="-0.559906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.552315"
                                 y3="-0.007126"
                                 z3="-1.80882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.24577"
                                 y3="-2.075956"
                                 z3="-0.600729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.714813"
                                 y3="-2.018276"
                                 z3="-2.250978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.874191"
                                 y3="2.487789"
                                 z3="1.953988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.865453"
                                 y3="0.766637"
                                 z3="2.444487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.428471"
                                 y3="-0.480723"
                                 z3="-0.352685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.248085"
                                 y3="2.86281"
                                 z3="1.768042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.41227"
                                 y3="2.428835"
                                 z3="0.573714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.94858"
                                 y3="-2.619863"
                                 z3="2.680196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.58477"
                                 y3="0.570984"
                                 z3="-1.088114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.797691"
                                 y3="0.791673"
                                 z3="-1.818503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.537386"
                                 y3="-0.530232"
                                 z3="-2.785328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.555574"
                                 y3="0.442766"
                                 z3="-1.675024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.264901"
                                 y3="-1.678597"
                                 z3="-0.429545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.254402"
                                 y3="-2.675798"
                                 z3="-1.531599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.94651"
                                 y3="-2.711513"
                                 z3="0.244181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.595781"
                                 y3="-1.200846"
                                 z3="-2.197191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.156712"
                                 y3="-2.704671"
                                 z3="-3.010105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 15 Br 1 N 6 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">360.1040999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H15BrN6O/c1-21(2)13-12-14(18-8-17-13)22(15(16)20-12)7-10-4-3-5-11(6-10)19-9-23/h3-6,8-9,19H,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,18,16,20,15,9,19,23,12,17,11,13,10,14,1,7,6,8,4,5,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.2,23.1/rA:38BrO1NN2NN2N2NCC3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3s6;s4s10;s9;s5s7s11;s1s3s4;s12;s12;s8s15;s16;s6s7;s17s18;s5;s5;s2s8;s9;s9;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s8;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 5.909653 0.000000 2.908825 4.613530 0.000000 2.890693 5.042671 2.294156 0.000000 6.102346 6.018546 4.760947 3.218957 0.000000 5.335890 4.775886 2.466005 3.646038 4.272632 0.000000 6.417678 5.454546 4.084100 3.792560 2.362777 2.450601 0.000000 6.038342 2.366526 5.273375 6.269327 8.020637 6.000017 7.341506 0.000000 3.390084 4.991031 1.470616 3.721099 6.172723 3.041562 5.179971 5.044063 0.000000 4.083179 4.512566 1.404895 2.324434 3.736035 1.360613 2.696338 5.710718 2.544125 0.000000 4.052402 4.774799 2.260910 1.416642 2.500092 2.500142 2.407251 6.290707 3.685987 1.424119 0.000000 3.684948 4.314344 2.518062 4.481155 7.008745 4.006834 6.090036 3.769745 1.527405 3.557864 4.585545 0.000000 5.443814 5.267576 3.603261 2.629150 1.374281 2.901625 1.384757 7.129993 4.942763 2.432367 1.440226 5.832604 0.000000 1.920975 4.915807 1.401594 1.331507 4.441685 3.558436 4.502857 5.661271 2.604475 2.233308 2.173474 3.334621 3.601331 0.000000 4.197085 2.954255 2.952382 4.494132 6.693723 4.051366 5.837241 2.492560 2.551739 3.643397 4.499277 1.413181 5.593363 3.616631 0.000000 4.237907 5.382988 3.750455 5.672349 8.370274 5.296568 7.468032 4.251935 2.539174 4.895226 5.917966 1.414796 7.206854 4.422188 2.453286 0.000000 5.102933 3.035181 4.343619 5.699152 7.846853 5.372756 7.062829 1.425716 3.851003 5.027524 5.792190 2.446583 6.826348 4.849960 1.418482 2.827214 0.000000 5.141172 5.424487 4.918168 6.666390 9.313580 6.357076 8.453524 3.728441 3.839804 5.991915 6.947878 2.446932 8.195462 5.476741 2.832189 1.412484 2.447203 0.000000 6.314757 5.204884 3.603165 4.110043 3.615231 1.366832 1.360460 6.813985 4.383814 2.246698 2.724256 5.301666 2.380950 4.424680 5.157070 6.626372 6.403938 7.629032 0.000000 5.521327 4.429984 5.160958 6.682799 9.089815 6.395398 8.284913 2.433349 4.354596 6.052385 6.900785 2.828008 8.037822 5.658867 2.460337 2.446302 1.420929 1.407596 7.540581 0.000000 5.713259 6.410357 5.118360 3.060952 1.473109 5.285743 3.747198 8.288784 6.588063 4.432535 3.018060 7.338691 2.507490 4.392215 7.041096 8.624661 8.121421 9.524326 4.886391 9.306788 0.000000 7.572957 6.877797 6.068274 4.685953 1.472926 5.124946 2.777319 9.038225 7.419828 4.898723 3.837856 8.259701 2.477334 5.880710 7.871101 9.647644 8.984339 10.569850 4.136261 10.280837 2.494078 0.000000 6.354151 1.259493 5.362341 5.989287 7.242756 5.748321 6.666455 1.391154 5.470869 5.493459 5.868494 4.471436 6.478128 5.671882 3.062170 5.264752 2.541486 4.978151 6.312297 3.771077 7.553236 8.130039 0.000000 3.205040 6.012095 2.111074 4.108100 6.761087 3.856015 5.915432 5.892422 1.104836 3.289983 4.287766 2.172994 5.593327 2.897195 3.435967 2.649197 4.605187 4.051300 5.169113 4.849603 7.059058 8.050358 6.432282 0.000000 4.445625 5.232125 2.054396 4.315803 6.289978 2.525910 4.903191 5.408223 1.107277 2.560095 3.921499 2.171146 4.964802 3.406157 3.013615 3.098144 4.286777 4.340901 3.883810 4.823711 6.931200 7.395993 5.763962 1.789701 0.000000 4.314994 2.227883 2.671093 3.904470 5.746842 3.395825 4.902384 2.728247 2.777611 2.988171 3.717936 2.188267 4.672893 3.309255 1.092148 3.449642 2.172494 3.924223 4.333456 3.444451 6.173688 6.866716 2.760845 3.800003 3.114010 0.000000 4.363440 6.398541 4.060817 6.024809 8.810054 5.663790 7.898014 5.348135 2.738951 5.268560 6.314174 2.181574 7.635193 4.718732 3.445984 1.096393 3.923546 2.178837 7.027126 3.438434 9.048576 10.106833 6.345227 2.410517 3.244759 4.357487 0.000000 5.841434 6.459385 5.871483 7.622658 10.356405 7.349261 9.499149 4.600912 4.715568 6.997250 7.963124 3.440238 9.238117 6.389630 3.927380 2.178055 3.438646 1.095198 8.645540 2.168983 10.531065 11.630403 5.918781 4.743710 5.190013 5.019402 2.509671 0.000000 7.327732 5.756988 4.528223 5.203137 4.447068 2.094876 2.084345 7.328169 5.094881 3.245396 3.817888 5.957948 3.344204 5.464008 5.800281 7.220586 6.969136 8.180073 1.094194 8.077560 5.810086 4.683137 6.813634 5.880776 4.409390 5.017844 7.609012 9.171081 0.000000 6.428144 4.932537 6.230187 7.647646 9.996291 7.407359 9.230691 2.648643 5.452144 7.088458 7.889418 3.925593 8.987999 6.665184 3.455095 3.440542 2.188521 2.175717 8.505779 1.097594 10.179102 11.159948 4.036481 5.926050 5.898262 4.349915 4.343983 2.498608 9.007387 0.000000 4.646577 6.039575 4.380000 2.157470 2.127795 5.024983 3.998399 7.699310 5.839863 3.958368 2.556597 6.554978 2.622942 3.466615 6.342402 7.777881 7.424203 8.680973 4.917467 8.530403 1.098922 3.435579 7.106022 6.239790 6.318118 5.574978 8.172874 9.655381 5.941050 9.413434 0.000000 6.257406 6.308619 5.801084 3.746360 2.123572 5.964070 4.353546 8.280991 7.252614 5.139612 3.760479 7.825779 3.215046 5.041174 7.350493 9.115948 8.294579 9.890530 5.520142 9.528878 1.107895 2.768311 7.422546 7.800945 7.630433 6.442954 9.636362 10.910312 6.398471 10.322367 1.797034 0.000000 6.271968 7.508606 5.844697 3.768104 2.121935 6.007247 4.377352 9.348904 7.305543 5.182325 3.792074 8.175212 3.237646 5.073817 7.995591 9.423913 9.118833 10.391292 5.554325 10.260195 1.107624 2.755730 8.647990 7.661183 7.635761 7.167865 9.757855 11.370791 6.431022 11.156530 1.797908 1.793378 0.000000 8.041763 7.921636 6.710492 5.206490 2.123795 5.859268 3.557021 10.035558 8.079459 5.593835 4.487028 9.029438 3.212725 6.435330 8.752075 10.389189 9.913201 11.379122 4.886226 11.171869 2.762094 1.107170 9.168874 8.602711 8.067290 7.786448 10.768039 12.419092 5.402509 12.079281 3.757467 3.138911 2.560184 0.000000 8.048129 6.799076 6.683070 5.204914 2.125808 5.815956 3.520283 9.056463 8.041620 5.560638 4.468766 8.724762 3.191333 6.423896 8.175985 10.122269 9.169785 10.935305 4.842367 10.514643 2.773371 1.107431 8.028588 8.739084 8.069215 7.132249 10.670337 12.011141 5.354512 11.323688 3.771959 2.586388 3.136353 1.797231 0.000000 7.944673 6.828771 6.067686 5.074309 2.102198 4.695582 2.245058 8.988481 7.306416 4.765339 3.976552 8.173481 2.536587 6.133085 7.792520 9.570415 8.922637 10.504314 3.522271 10.222937 3.418174 1.098800 8.087166 7.989790 7.121642 6.780343 10.027294 11.568755 3.863956 11.111150 4.224543 3.755436 3.742163 1.805264 1.802628 0.000000 6.791947 3.225936 6.231348 7.229322 9.006510 6.991757 8.349510 1.023812 5.903331 6.722532 7.303488 4.530245 8.143266 6.588120 3.377309 4.759384 2.083915 3.950190 7.809445 2.546472 9.233822 10.008528 2.051616 6.684949 6.271484 3.735323 5.835466 4.638875 8.284393 2.312474 8.635040 9.176621 10.296802 11.013956 9.982214 9.964825 0.000000 7.330961 2.083670 6.458148 6.942771 7.978366 6.749889 7.488745 2.071357 6.583276 6.534759 6.824459 5.545567 7.322065 6.706615 4.146113 6.245182 3.440842 5.799588 7.204635 4.486566 8.255237 8.763680 1.114759 7.537490 6.859476 3.872292 7.337294 6.654637 7.645307 4.507708 7.874520 7.998616 9.359099 9.822368 8.540120 8.732275 2.234555 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2803346 0.1472230 0.1203056</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= 251 252 252 252 252 MxSgAt= 38 MxSgA2= 38.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 14028 NPrTT= 71766 LenC2= 12159 LenP2D= 38377.</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= 261 RedAO= T EigKep= 6.31D-04 NBF= 261</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261</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= 251 251 251 251 251 MxSgAt= 38 MxSgA2= 38.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-996.051911332984</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.329848498164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.722062834820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.992364110769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.662515612605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.334842373243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.342478262474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.380140563638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045298190395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.401386324863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021245761225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.404980719990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003594395127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.405948631472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000967911482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.406141456971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000192825499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.406174239724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032782752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.406178585058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004345334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.406180194798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001609740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.406180365956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000171158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.406180387393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.406180389681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.406180389945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.406180390017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</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">-996.406180390</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.845211538198e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.973881838061e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.164526227762e+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=593747690.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      226121 IEndB=      226121 NGot=   939524096 MDV=   354768640</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   354768640 LenY=   354700078</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=  34191 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">-1.09188491e+00 8.58516752e-01 -1.09213737e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">35 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001909746 0.007062130 0.002086394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035695489 -0.002472120 0.034266804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024407827 0.016275793 0.016170559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017949491 0.025142721 -0.015380768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018523380 -0.007415206 0.010547886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010214326 -0.006876607 0.007986713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002539834 -0.012939158 -0.005950357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004599374 -0.009676153 -0.001565940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011611918 -0.002594922 0.013639144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010836281 -0.008286903 0.008633881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012447294 0.004075457 -0.000416230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006467249 0.005208784 0.010353578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048592458 0.002301842 -0.023147767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010031544 0.011473902 -0.008549128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009460361 -0.002054063 0.010870747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006404504 0.016559636 -0.004866591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004538617 -0.006811669 0.004394757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004446047 0.004256135 -0.005382746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003368711 -0.018837319 0.002792401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009250918 0.006688916 -0.010923600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003471744 0.010869367 -0.004469396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002286633 -0.011422497 0.002521654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035943659 -0.001751706 -0.033007674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001176876 0.006580704 -0.000727095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001266534 -0.006131967 0.000864157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000174463 -0.010141011 0.000400760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004889503 0.005525361 0.002333423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002678825 0.004298585 -0.003342511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001135788 -0.006625029 0.002015497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005560510 -0.002246525 -0.004536440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004135072 0.003085584 0.003091591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002156910 0.008951736 -0.000634611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005324346 -0.005697986 -0.001479541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003195481 -0.008792054 0.001425352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002415253 0.006347456 -0.000792606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004245411 -0.004662552 -0.001753556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003739593 -0.003323241 -0.002720109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006405444 -0.005945419 -0.004748632</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048592458</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011436491</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">-996.439817476704</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.439838246554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020769850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.439838162672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000083881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.439838326643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000163971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.439838342980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.439838345490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.439838345580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.439838345607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.439838345613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-996.439838346</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.830017939898e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.935770721480e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.146502373230e+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=593747690.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      226121 IEndB=      226121 NGot=   939524096 MDV=   354768640</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   354768640 LenY=   354700078</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=  34191 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="261">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261</array>
                     <array dataType="xsd:string" dictRef="x:label" size="261">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="261">-18.752735 -14.073864 -14.057785 -14.036259 -14.010138 -13.995221 -13.988469 -10.011294 -10.010686 -9.988984 -9.974018 -9.967355 -9.956739 -9.955544 -9.941470 -9.929549 -9.921507 -9.920415 -9.917071 -9.916694 -9.913862 -9.908849 -0.964793 -0.961428 -0.903196 -0.877445 -0.871096 -0.840350 -0.796546 -0.785099 -0.773437 -0.717737 -0.698421 -0.690820 -0.659518 -0.652278 -0.631808 -0.602840 -0.588069 -0.571998 -0.567835 -0.536184 -0.522051 -0.499966 -0.485543 -0.479974 -0.467296 -0.460511 -0.446434 -0.433165 -0.427736 -0.417775 -0.409548 -0.408654 -0.393200 -0.389026 -0.388530 -0.382514 -0.379883 -0.366801 -0.361349 -0.354423 -0.352129 -0.349118 -0.335212 -0.333309 -0.331652 -0.319703 -0.305129 -0.282312 -0.280139 -0.271288 -0.258203 -0.246476 -0.233316 -0.230316 -0.228398 -0.215864 -0.208566 -0.198052 -0.180019 -0.064699 -0.056968 -0.054649 -0.050101 -0.033589 -0.014326 -0.008961 0.037821 0.043860 0.051253 0.055148 0.080023 0.086546 0.087208 0.097342 0.098546 0.101797 0.105278 0.106911 0.116182 0.123712 0.132219 0.142349 0.142615 0.149181 0.155032 0.159525 0.167443 0.173670 0.174000 0.180045 0.183032 0.184618 0.196426 0.207520 0.213074 0.215446 0.223140 0.227813 0.231326 0.240638 0.244985 0.251976 0.257343 0.259864 0.271718 0.275571 0.278660 0.280651 0.283273 0.291183 0.291910 0.294537 0.301385 0.307331 0.311354 0.312576 0.316651 0.324038 0.333788 0.337729 0.338795 0.350147 0.358099 0.358986 0.366094 0.371563 0.377286 0.382761 0.388357 0.394796 0.399844 0.402637 0.411825 0.422134 0.429363 0.432386 0.436109 0.447478 0.456379 0.466519 0.476453 0.483752 0.491220 0.498607 0.507913 0.512829 0.523289 0.525555 0.532968 0.537717 0.548422 0.569279 0.580892 0.592187 0.595456 0.607682 0.618017 0.619698 0.632881 0.641467 0.658059 0.669095 0.679368 0.690297 0.696930 0.713258 0.726181 0.730419 0.737945 0.751816 0.759584 0.777821 0.813132 0.825095 0.828968 0.843966 0.849329 0.856684 0.891927 0.896156 0.916464 0.937754 0.945023 0.953298 0.967691 0.973439 1.000816 1.010612 1.012630 1.030383 1.037164 1.061552 1.074688 1.094080 1.104069 1.116850 1.120275 1.137072 1.150273 1.164000 1.175646 1.190520 1.214826 1.244657 1.257036 1.307209 1.334704 1.363965 1.378914 1.401936 1.436720 1.469619 1.483703 1.509797 1.569403 1.652202 8.370650 22.288938 22.374950 22.399055 22.435134 22.497707 22.543331 22.550698 22.563509 22.589669 22.597295 22.618615 22.657683 22.703330 22.727433 22.778576 31.467491 31.483750 31.496100 31.531719 31.562481 31.581639 41.503401</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="261">29.117951 22.044587 22.044712 22.046820 22.046045 22.045964 22.045895 15.956792 15.958162 15.956591 15.952696 15.956562 15.956748 15.956279 15.952143 15.955069 15.954642 15.955833 15.956800 15.957049 15.954665 15.952784 1.780096 2.502591 1.835191 2.107584 1.903829 1.976225 1.965653 1.646468 0.819049 1.674818 1.721165 1.662473 1.590737 1.540172 1.684464 1.667762 1.713269 1.574038 1.534129 1.588001 1.507840 1.506000 1.470218 1.649862 1.241950 1.506912 1.430793 1.393834 1.321914 1.162011 1.305926 1.357251 1.306490 1.347330 1.370611 1.322674 1.326585 1.492683 2.222762 1.207662 1.060030 1.185608 1.196293 1.398665 1.273353 1.440728 1.351895 1.141751 1.257977 0.876648 1.927444 1.641103 1.265006 1.892462 1.428421 2.313775 1.571277 1.907897 1.706756 1.766909 1.688975 1.713136 1.446629 1.875939 1.884934 1.969072 1.179567 0.403192 0.492774 0.327002 1.675431 1.512059 1.438312 1.661403 1.396623 2.149780 1.533021 1.443319 1.325428 1.334795 1.676959 1.375740 1.499861 1.455451 1.420966 1.268148 1.458548 1.382118 1.064513 1.324475 1.041942 1.403142 1.461285 1.609714 1.596654 1.439051 1.680031 1.089045 1.668005 1.377178 1.698606 1.975049 1.403049 1.662800 1.983051 1.587036 1.516941 1.521403 1.600756 1.679160 1.464131 1.203637 1.476536 1.859048 1.516063 1.948615 1.764873 1.199103 1.617589 1.970960 1.707073 1.793540 1.730700 1.678431 2.277313 1.955005 1.680369 1.810602 2.239224 1.917715 2.041714 1.730114 1.817529 1.827135 2.393657 2.144451 2.152732 1.665173 2.071861 2.326849 1.875707 1.826884 2.716065 2.628775 2.024601 2.160898 2.058033 1.995485 1.997413 2.928945 2.093196 2.147422 3.256159 2.157884 2.340548 2.255325 2.706934 2.717612 2.232683 2.622458 2.155202 2.223314 2.277814 2.673781 2.494274 2.327397 2.474105 2.282457 2.282977 2.309079 2.570293 2.408677 2.569513 2.606887 2.542743 2.706928 2.695328 2.636515 2.757303 2.768606 2.712007 2.922509 2.985346 2.883633 2.876763 2.741230 2.701495 2.742688 2.901976 2.556540 2.769579 2.676014 2.737545 2.761707 2.690211 2.581098 2.630700 2.787009 2.705752 2.859959 2.925368 2.668166 2.911081 2.713401 2.788979 3.079741 3.041676 3.265399 3.641342 3.216455 3.879198 3.658429 3.619841 4.132045 4.320373 4.719560 3.573444 57.407691 57.391258 57.395829 57.401411 57.397424 57.406721 57.392764 57.408691 57.401524 57.396848 57.399938 57.388450 57.399097 57.392812 57.384371 80.073088 80.071300 80.069527 80.070547 80.070286 80.069060 105.849338</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.830017939898D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11128.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jul  4 20:38:44 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">Br O N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">0.062499 -0.206975 -0.042351 0.053618 -0.121542 -0.006672 -0.021746 -0.412687 -0.661577 0.130797 -0.079266 0.580270 0.152224 -0.237450 -0.527723 -0.415331 0.473400 -0.221078 -0.419441 -0.454253 -0.641125 -0.631609 -0.082882 0.253758 0.269011 0.342363 0.247698 0.233112 0.252631 0.229373 0.242439 0.260881 0.217989 0.250908 0.218186 0.243056 0.304531 0.164965</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-13.99522 -13.98847 -10.01129 -10.01069 -9.98898 -9.97402 -9.96735 -9.95674 -9.95554 -9.94147 -9.92955 -9.92151 -9.92042 -9.91707 -9.91669 -9.91386 -9.90885 -0.96479 -0.96143 -0.90320 -0.87745 -0.87110 -0.84035 -0.79655 -0.78510 -0.77344 -0.71774 -0.69842 -0.69082 -0.65952 -0.65228 -0.63181 -0.60284 -0.58807 -0.57200 -0.56783 -0.53618 -0.52205 -0.49997 -0.48554 -0.47997 -0.46730 -0.46051 -0.44643 -0.43317 -0.42774 -0.41778 -0.40955 -0.40865 -0.39320 -0.38903 -0.38853 -0.38251 -0.37988 -0.36680 -0.36135 -0.35442 -0.35213 -0.34912 -0.33521 -0.33331 -0.33165 -0.31970 -0.30513 -0.28231 -0.28014 -0.27129 -0.25820 -0.24648 -0.23332 -0.23032 -0.22840 -0.21586 -0.20857 -0.19805 -0.18002</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="180">-0.06470 -0.05697 -0.05465 -0.05010 -0.03359 -0.01433 -0.00896 0.03782 0.04386 0.05125 0.05515 0.08002 0.08655 0.08721 0.09734 0.09855 0.10180 0.10528 0.10691 0.11618 0.12371 0.13222 0.14235 0.14262 0.14918 0.15503 0.15953 0.16744 0.17367 0.17400 0.18004 0.18303 0.18462 0.19643 0.20752 0.21307 0.21545 0.22314 0.22781 0.23133 0.24064 0.24499 0.25198 0.25734 0.25986 0.27172 0.27557 0.27866 0.28065 0.28327 0.29118 0.29191 0.29454 0.30139 0.30733 0.31135 0.31258 0.31665 0.32404 0.33379 0.33773 0.33879 0.35015 0.35810 0.35899 0.36609 0.37156 0.37729 0.38276 0.38836 0.39480 0.39984 0.40264 0.41183 0.42213 0.42936 0.43239 0.43611 0.44748 0.45638 0.46652 0.47645 0.48375 0.49122 0.49861 0.50791 0.51283 0.52329 0.52555 0.53297 0.53772 0.54842 0.56928 0.58089 0.59219 0.59546 0.60768 0.61802 0.61970 0.63288 0.64147 0.65806 0.66910 0.67937 0.69030 0.69693 0.71326 0.72618 0.73042 0.73795 0.75182 0.75958 0.77782 0.81313 0.82510 0.82897 0.84397 0.84933 0.85668 0.89193 0.89616 0.91646 0.93775 0.94502 0.95330 0.96769 0.97344 1.00082 1.01061 1.01263 1.03038 1.03716 1.06155 1.07469 1.09408 1.10407 1.11685 1.12028 1.13707 1.15027 1.16400 1.17565 1.19052 1.21483 1.24466 1.25704 1.30721 1.33470 1.36397 1.37891 1.40194 1.43672 1.46962 1.48370 1.50980 1.56940 1.65220 8.37065 22.28894 22.37495 22.39905 22.43513 22.49771 22.54333 22.55070 22.56351 22.58967 22.59729 22.61862 22.65768 22.70333 22.72743 22.77858 31.46749 31.48375 31.49610 31.53172 31.56248 31.58164 41.50340</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="261">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                        <matrix cols="1"
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">Br O N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">0.060974 -0.243978 -0.151532 -0.012199 -0.134659 -0.042070 -0.110779 -0.412928 -0.555626 0.151549 -0.068837 0.558899 0.247747 -0.190928 -0.475086 -0.460263 0.472944 -0.194018 -0.385653 -0.452867 -0.643169 -0.627063 -0.070310 0.247129 0.277185 0.317252 0.234209 0.229243 0.241634 0.222603 0.312650 0.223834 0.220041 0.218984 0.222389 0.296742 0.304379 0.171579</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">-1.44974443e+00 4.33417830e-01 -6.00040749e-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">-3.6849 1.1016 -1.5252</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1374</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.8302 4.0810 10.2214</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">25.3916 -14.6265 -10.7650 -2.8302 4.0810 10.2214</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-92.9310 -103.3553 40.7834 -42.3398 -70.8474 -79.2718 -37.8668 -47.2469 29.9487 -19.8831</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6250.0437 -2716.8708 -1438.9247 511.9905 27.6995 549.5953 -44.6224 -32.7164 -8.6853 -1620.9785 -1344.0014 -650.1733 166.2945 -24.7621 230.8481</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">-996.4398383</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.852E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.242E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">18.8780027,-10.8744577,-8.003545,-2.1042056,3.0341233,7.5993593</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H15Br1N6O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.4497444 0.4334178 -0.6000407</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="0.13350908"
                        y3="3.50222208"
                        z3="-0.91441681">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000856 -0.000005138 -0.000011636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000008737 -0.000001257 0.000004007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000024993 -0.000019894 -0.000015897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000014948 0.000006555 -0.000001282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000008498 -0.000022091 -0.000001339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000008261 0.000017580 -0.000004578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000009936 -0.000013770 0.000037999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000002278 0.000021344 0.000001155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000021997 0.000014418 -0.000004057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000002263 0.000009388 0.000016310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000005387 -0.000023005 0.000010747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000004482 0.000006596 -0.000002034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000018224 0.000026990 -0.000048533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000012088 0.000015302 -0.000006453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000019153 0.000022031 -0.000005923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000012683 -0.000002114 -0.000005572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000011369 -0.000013109 0.000004792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000006181 0.000009020 -0.000004454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000016424 0.000002808 -0.000005958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000010134 -0.000007344 0.000006677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002417 -0.000024793 0.000034795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000021281 0.000010615 -0.000005451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000008392 -0.000024134 0.000014126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000195 0.000007487 -0.000005403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000131 0.000008308 0.000000721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000004164 -0.000006784 0.000000798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000005075 0.000008200 -0.000009777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001850 0.000006093 -0.000004776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002598 0.000006972 0.000006280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000966 -0.000001524 0.000000177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002001 -0.000013707 -0.000011283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001534 -0.000004422 -0.000001639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000006142 -0.000004516 -0.000009142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001994 -0.000007121 0.000009934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000000398 -0.000004999 0.000002920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000002554 0.000004133 0.000010149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000002322 0.000002990 -0.000007608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000005698 -0.000007112 0.000011210</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.50978439"
                        y3="-2.08961708"
                        z3="-1.89161593"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.31762081"
                        y3="1.16990755"
                        z3="0.81407217"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.01734284"
                        y3="1.31834653"
                        z3="-0.7195709"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.28598128"
                        y3="-0.96528213"
                        z3="-0.72205738"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.99026543"
                        y3="-0.88725088"
                        z3="1.99594783"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.05258862"
                        y3="-1.85079271"
                        z3="1.08828214"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.66244"
                        y3="-1.11220744"
                        z3="-1.78584212"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.90921921"
                        y3="1.45063828"
                        z3="1.57483806"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.15771668"
                        y3="0.06686596"
                        z3="1.04049494"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.20680199"
                        y3="0.16613161"
                        z3="0.0825386"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.19990273"
                        y3="1.21713697"
                        z3="0.7921641"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.20391627"
                        y3="-0.87242815"
                        z3="0.12005962"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.89902667"
                        y3="1.86955967"
                        z3="-0.25219241"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.28681581"
                        y3="0.16119644"
                        z3="-0.14299237"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.3235303"
                        y3="2.03703389"
                        z3="1.05076981"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.50900715"
                        y3="-0.07044489"
                        z3="-0.8246687"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.54098444"
                        y3="1.79520568"
                        z3="0.37665215"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.99647661"
                        y3="-1.81092146"
                        z3="1.94495521"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.63924474"
                        y3="0.74900724"
                        z3="-0.55990609"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.55231528"
                        y3="-0.00712553"
                        z3="-1.80882008"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.24577024"
                        y3="-2.07595589"
                        z3="-0.6007287"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.7148125"
                        y3="-2.0182763"
                        z3="-2.25097782"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.87419134"
                        y3="2.4877887"
                        z3="1.95398798"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.86545313"
                        y3="0.76663653"
                        z3="2.44448657"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.42847086"
                        y3="-0.48072266"
                        z3="-0.3526846"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.24808532"
                        y3="2.86281038"
                        z3="1.76804162"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.41226973"
                        y3="2.42883547"
                        z3="0.57371429"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.94857954"
                        y3="-2.61986332"
                        z3="2.68019586"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.58476978"
                        y3="0.57098417"
                        z3="-1.08811374"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.79769095"
                        y3="0.79167276"
                        z3="-1.81850257"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.53738617"
                        y3="-0.53023183"
                        z3="-2.78532822"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.55557376"
                        y3="0.44276576"
                        z3="-1.67502406"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.26490082"
                        y3="-1.67859686"
                        z3="-0.42954544"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.25440198"
                        y3="-2.67579751"
                        z3="-1.53159855"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.94650984"
                        y3="-2.71151323"
                        z3="0.24418109"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.59578118"
                        y3="-1.20084644"
                        z3="-2.19719095"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.15671226"
                        y3="-2.70467138"
                        z3="-3.01010459"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">360.1040999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H15BrN6O/c1-21(2)13-12-14(18-8-17-13)22(15(16)20-12)7-10-4-3-5-11(6-10)19-9-23/h3-6,8-9,19H,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,18,16,20,15,9,19,23,12,17,11,13,10,14,1,7,6,8,4,5,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.2,23.1/rA:38BrO1NN2NN2N2NCC3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3s6;s4s10;s9;s5s7s11;s1s3s4;s12;s12;s8s15;s16;s6s7;s17s18;s5;s5;s2s8;s9;s9;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s8;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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000130057</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Jul-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">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H15BrN6O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="0.13351"
                        y3="3.50222"
                        z3="-0.91442"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.50978"
                        y3="-2.08962"
                        z3="-1.89162"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.31762"
                        y3="1.16991"
                        z3="0.81407"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.01734"
                        y3="1.31835"
                        z3="-0.71957"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.28598"
                        y3="-0.96528"
                        z3="-0.72206"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.99027"
                        y3="-0.88725"
                        z3="1.99595"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.05259"
                        y3="-1.85079"
                        z3="1.08828"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.66244"
                        y3="-1.11221"
                        z3="-1.78584"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.90922"
                        y3="1.45064"
                        z3="1.57484"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.15772"
                        y3="0.06687"
                        z3="1.04049"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.2068"
                        y3="0.16613"
                        z3="0.08254"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.1999"
                        y3="1.21714"
                        z3="0.79216"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.20392"
                        y3="-0.87243"
                        z3="0.12006"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.89903"
                        y3="1.86956"
                        z3="-0.25219"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.28682"
                        y3="0.1612"
                        z3="-0.14299"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.32353"
                        y3="2.03703"
                        z3="1.05077"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.50901"
                        y3="-0.07045"
                        z3="-0.82467"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.54098"
                        y3="1.79521"
                        z3="0.37665"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.99648"
                        y3="-1.81092"
                        z3="1.94496"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.63925"
                        y3="0.74901"
                        z3="-0.55991"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.55232"
                        y3="-0.00713"
                        z3="-1.80882"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.24577"
                        y3="-2.07596"
                        z3="-0.60073"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.71481"
                        y3="-2.01828"
                        z3="-2.25098"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.87419"
                        y3="2.48779"
                        z3="1.95399"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.86545"
                        y3="0.76664"
                        z3="2.44449"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.42847"
                        y3="-0.48072"
                        z3="-0.35269"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.24809"
                        y3="2.86281"
                        z3="1.76804"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.41227"
                        y3="2.42884"
                        z3="0.57371"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.94858"
                        y3="-2.61986"
                        z3="2.6802"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.58477"
                        y3="0.57098"
                        z3="-1.08811"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.79769"
                        y3="0.79167"
                        z3="-1.8185"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.53739"
                        y3="-0.53023"
                        z3="-2.78533"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.55557"
                        y3="0.44277"
                        z3="-1.67502"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.2649"
                        y3="-1.6786"
                        z3="-0.42955"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.2544"
                        y3="-2.6758"
                        z3="-1.5316"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.94651"
                        y3="-2.71151"
                        z3="0.24418"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.59578"
                        y3="-1.20085"
                        z3="-2.19719"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.15671"
                        y3="-2.70467"
                        z3="-3.0101"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
               </bondArray>
               <formula concise="C 15 H 15 Br 1 N 6 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">360.1040999999998</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/C15H15BrN6O/c1-21(2)13-12-14(18-8-17-13)22(15(16)20-12)7-10-4-3-5-11(6-10)19-9-23/h3-6,8-9,19H,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,18,16,20,15,9,19,23,12,17,11,13,10,14,1,7,6,8,4,5,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.2,23.1/rA:38BrO1NN2NN2N2NCC3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3s6;s4s10;s9;s5s7s11;s1s3s4;s12;s12;s8s15;s16;s6s7;s17s18;s5;s5;s2s8;s9;s9;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s8;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-7112.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=000130057-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">000130057</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">79 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">78.9183361 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">3 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000196 0.000051 0.080064 0.027992</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.264441e-05</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">1809.8266979813</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">261</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">607</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">261</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">81</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">81</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="0.133509"
                                 y3="3.502222"
                                 z3="-0.914417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.509784"
                                 y3="-2.089617"
                                 z3="-1.891616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.317621"
                                 y3="1.169908"
                                 z3="0.814072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.017343"
                                 y3="1.318347"
                                 z3="-0.719571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.285981"
                                 y3="-0.965282"
                                 z3="-0.722057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.990265"
                                 y3="-0.887251"
                                 z3="1.995948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.052589"
                                 y3="-1.850793"
                                 z3="1.088282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.66244"
                                 y3="-1.112207"
                                 z3="-1.785842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.909219"
                                 y3="1.450638"
                                 z3="1.574838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.157717"
                                 y3="0.066866"
                                 z3="1.040495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.206802"
                                 y3="0.166132"
                                 z3="0.082539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.199903"
                                 y3="1.217137"
                                 z3="0.792164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.203916"
                                 y3="-0.872428"
                                 z3="0.12006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.899027"
                                 y3="1.86956"
                                 z3="-0.252192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.286816"
                                 y3="0.161196"
                                 z3="-0.142992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.32353"
                                 y3="2.037034"
                                 z3="1.05077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.509007"
                                 y3="-0.070445"
                                 z3="-0.824669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.540984"
                                 y3="1.795206"
                                 z3="0.376652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.996477"
                                 y3="-1.810921"
                                 z3="1.944955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.639245"
                                 y3="0.749007"
                                 z3="-0.559906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.552315"
                                 y3="-0.007126"
                                 z3="-1.80882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.24577"
                                 y3="-2.075956"
                                 z3="-0.600729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.714813"
                                 y3="-2.018276"
                                 z3="-2.250978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.874191"
                                 y3="2.487789"
                                 z3="1.953988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.865453"
                                 y3="0.766637"
                                 z3="2.444487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.428471"
                                 y3="-0.480723"
                                 z3="-0.352685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.248085"
                                 y3="2.86281"
                                 z3="1.768042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.41227"
                                 y3="2.428835"
                                 z3="0.573714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.94858"
                                 y3="-2.619863"
                                 z3="2.680196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.58477"
                                 y3="0.570984"
                                 z3="-1.088114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.797691"
                                 y3="0.791673"
                                 z3="-1.818503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.537386"
                                 y3="-0.530232"
                                 z3="-2.785328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.555574"
                                 y3="0.442766"
                                 z3="-1.675024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.264901"
                                 y3="-1.678597"
                                 z3="-0.429545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.254402"
                                 y3="-2.675798"
                                 z3="-1.531599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.94651"
                                 y3="-2.711513"
                                 z3="0.244181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.595781"
                                 y3="-1.200846"
                                 z3="-2.197191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.156712"
                                 y3="-2.704671"
                                 z3="-3.010105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 15 Br 1 N 6 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">360.1040999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H15BrN6O/c1-21(2)13-12-14(18-8-17-13)22(15(16)20-12)7-10-4-3-5-11(6-10)19-9-23/h3-6,8-9,19H,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,18,16,20,15,9,19,23,12,17,11,13,10,14,1,7,6,8,4,5,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.2,23.1/rA:38BrO1NN2NN2N2NCC3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3s6;s4s10;s9;s5s7s11;s1s3s4;s12;s12;s8s15;s16;s6s7;s17s18;s5;s5;s2s8;s9;s9;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s8;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 5.909653 0.000000 2.908825 4.613530 0.000000 2.890693 5.042671 2.294156 0.000000 6.102345 6.018545 4.760946 3.218957 0.000000 5.335891 4.775886 2.466006 3.646038 4.272632 0.000000 6.417679 5.454546 4.084100 3.792560 2.362777 2.450602 0.000000 6.038341 2.366526 5.273375 6.269327 8.020637 6.000017 7.341506 0.000000 3.390084 4.991031 1.470616 3.721099 6.172722 3.041562 5.179972 5.044063 0.000000 4.083179 4.512566 1.404895 2.324434 3.736035 1.360614 2.696338 5.710719 2.544125 0.000000 4.052402 4.774799 2.260909 1.416642 2.500092 2.500142 2.407252 6.290707 3.685987 1.424118 0.000000 3.684948 4.314344 2.518062 4.481155 7.008745 4.006834 6.090037 3.769744 1.527405 3.557865 4.585546 0.000000 5.443813 5.267576 3.603261 2.629150 1.374281 2.901625 1.384757 7.129993 4.942762 2.432366 1.440226 5.832604 0.000000 1.920975 4.915808 1.401594 1.331507 4.441684 3.558436 4.502858 5.661272 2.604475 2.233308 2.173474 3.334622 3.601331 0.000000 4.197085 2.954255 2.952383 4.494132 6.693723 4.051366 5.837241 2.492559 2.551739 3.643398 4.499277 1.413182 5.593363 3.616632 0.000000 4.237907 5.382988 3.750455 5.672349 8.370273 5.296568 7.468032 4.251934 2.539174 4.895226 5.917966 1.414795 7.206854 4.422188 2.453286 0.000000 5.102933 3.035181 4.343619 5.699152 7.846853 5.372755 7.062830 1.425715 3.851003 5.027525 5.792190 2.446583 6.826348 4.849960 1.418482 2.827214 0.000000 5.141172 5.424487 4.918168 6.666390 9.313580 6.357076 8.453525 3.728441 3.839804 5.991915 6.947877 2.446932 8.195461 5.476741 2.832189 1.412484 2.447203 0.000000 6.314756 5.204884 3.603165 4.110043 3.615230 1.366832 1.360460 6.813985 4.383814 2.246698 2.724256 5.301666 2.380949 4.424680 5.157070 6.626371 6.403938 7.629032 0.000000 5.521327 4.429985 5.160959 6.682799 9.089815 6.395398 8.284914 2.433348 4.354597 6.052385 6.900785 2.828008 8.037822 5.658868 2.460338 2.446303 1.420929 1.407597 7.540581 0.000000 5.713259 6.410356 5.118360 3.060952 1.473109 5.285743 3.747197 8.288783 6.588063 4.432535 3.018060 7.338691 2.507490 4.392215 7.041096 8.624661 8.121421 9.524325 4.886390 9.306788 0.000000 7.572957 6.877797 6.068274 4.685953 1.472926 5.124946 2.777319 9.038225 7.419828 4.898722 3.837856 8.259701 2.477334 5.880710 7.871101 9.647644 8.984339 10.569850 4.136261 10.280837 2.494077 0.000000 6.354151 1.259494 5.362341 5.989287 7.242756 5.748322 6.666456 1.391154 5.470868 5.493460 5.868495 4.471436 6.478128 5.671883 3.062170 5.264752 2.541485 4.978151 6.312298 3.771077 7.553236 8.130039 0.000000 3.205040 6.012096 2.111074 4.108099 6.761087 3.856015 5.915433 5.892422 1.104837 3.289983 4.287765 2.172994 5.593327 2.897195 3.435967 2.649197 4.605187 4.051300 5.169112 4.849604 7.059057 8.050358 6.432282 0.000000 4.445626 5.232126 2.054396 4.315803 6.289977 2.525910 4.903191 5.408223 1.107277 2.560096 3.921499 2.171147 4.964802 3.406157 3.013616 3.098144 4.286778 4.340901 3.883810 4.823712 6.931200 7.395994 5.763963 1.789701 0.000000 4.314994 2.227882 2.671094 3.904471 5.746842 3.395825 4.902385 2.728246 2.777611 2.988172 3.717936 2.188268 4.672893 3.309256 1.092148 3.449643 2.172493 3.924223 4.333456 3.444451 6.173688 6.866716 2.760844 3.800004 3.114011 0.000000 4.363440 6.398540 4.060817 6.024808 8.810053 5.663789 7.898014 5.348134 2.738951 5.268559 6.314173 2.181574 7.635192 4.718732 3.445984 1.096393 3.923546 2.178837 7.027125 3.438434 9.048575 10.106832 6.345227 2.410516 3.244758 4.357487 0.000000 5.841435 6.459385 5.871484 7.622658 10.356405 7.349261 9.499149 4.600912 4.715569 6.997250 7.963124 3.440238 9.238117 6.389631 3.927380 2.178055 3.438646 1.095198 8.645540 2.168982 10.531065 11.630403 5.918780 4.743711 5.190013 5.019402 2.509671 0.000000 7.327732 5.756988 4.528224 5.203138 4.447067 2.094876 2.084345 7.328169 5.094881 3.245396 3.817888 5.957948 3.344203 5.464008 5.800281 7.220586 6.969137 8.180073 1.094194 8.077561 5.810086 4.683136 6.813635 5.880776 4.409390 5.017844 7.609011 9.171081 0.000000 6.428144 4.932537 6.230188 7.647647 9.996291 7.407359 9.230692 2.648643 5.452145 7.088458 7.889419 3.925593 8.987999 6.665185 3.455095 3.440543 2.188522 2.175718 8.505780 1.097594 10.179102 11.159948 4.036480 5.926051 5.898263 4.349915 4.343983 2.498607 9.007387 0.000000 4.646577 6.039575 4.380000 2.157470 2.127795 5.024984 3.998400 7.699310 5.839863 3.958368 2.556597 6.554978 2.622943 3.466616 6.342402 7.777881 7.424203 8.680973 4.917467 8.530403 1.098923 3.435579 7.106023 6.239790 6.318119 5.574978 8.172874 9.655381 5.941051 9.413434 0.000000 6.257406 6.308619 5.801084 3.746360 2.123573 5.964070 4.353545 8.280991 7.252613 5.139612 3.760479 7.825779 3.215046 5.041174 7.350493 9.115948 8.294578 9.890530 5.520141 9.528878 1.107895 2.768311 7.422546 7.800944 7.630433 6.442954 9.636362 10.910311 6.398471 10.322367 1.797034 0.000000 6.271968 7.508606 5.844697 3.768104 2.121936 6.007248 4.377352 9.348904 7.305543 5.182325 3.792074 8.175212 3.237647 5.073817 7.995592 9.423913 9.118833 10.391292 5.554325 10.260195 1.107625 2.755730 8.647991 7.661183 7.635761 7.167866 9.757855 11.370791 6.431022 11.156530 1.797908 1.793379 0.000000 8.041763 7.921636 6.710492 5.206490 2.123795 5.859269 3.557021 10.035559 8.079459 5.593835 4.487028 9.029438 3.212725 6.435330 8.752075 10.389189 9.913201 11.379122 4.886226 11.171869 2.762094 1.107170 9.168875 8.602711 8.067291 7.786449 10.768039 12.419092 5.402508 12.079281 3.757468 3.138911 2.560184 0.000000 8.048130 6.799076 6.683071 5.204914 2.125809 5.815957 3.520283 9.056463 8.041620 5.560639 4.468766 8.724762 3.191334 6.423897 8.175985 10.122269 9.169785 10.935305 4.842367 10.514643 2.773371 1.107431 8.028588 8.739085 8.069216 7.132250 10.670337 12.011141 5.354513 11.323689 3.771959 2.586388 3.136354 1.797232 0.000000 7.944673 6.828771 6.067686 5.074309 2.102198 4.695582 2.245057 8.988481 7.306416 4.765339 3.976552 8.173481 2.536587 6.133085 7.792520 9.570415 8.922637 10.504314 3.522271 10.222938 3.418174 1.098800 8.087167 7.989790 7.121642 6.780343 10.027294 11.568755 3.863956 11.111150 4.224543 3.755435 3.742163 1.805264 1.802628 0.000000 6.791947 3.225937 6.231348 7.229322 9.006509 6.991757 8.349511 1.023812 5.903330 6.722533 7.303488 4.530245 8.143266 6.588120 3.377308 4.759384 2.083915 3.950190 7.809445 2.546472 9.233822 10.008528 2.051615 6.684949 6.271484 3.735322 5.835465 4.638874 8.284393 2.312473 8.635040 9.176621 10.296802 11.013956 9.982214 9.964825 0.000000 7.330961 2.083670 6.458148 6.942771 7.978366 6.749889 7.488745 2.071358 6.583276 6.534759 6.824459 5.545567 7.322065 6.706616 4.146113 6.245182 3.440841 5.799588 7.204635 4.486566 8.255237 8.763680 1.114759 7.537490 6.859477 3.872292 7.337294 6.654636 7.645307 4.507708 7.874520 7.998616 9.359099 9.822368 8.540120 8.732275 2.234556 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H15BrN6O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-0.762404"
                                 y3="2.852825"
                                 z3="-0.748872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.927047"
                                 y3="-3.00199"
                                 z3="-1.535023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.07412"
                                 y3="0.703851"
                                 z3="1.024092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.628867"
                                 y3="1.237866"
                                 z3="-0.576139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.411366"
                                 y3="-0.380167"
                                 z3="-0.612919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.293886"
                                 y3="-1.070554"
                                 z3="2.226106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.506616"
                                 y3="-1.496347"
                                 z3="1.262789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.255313"
                                 y3="-2.611749"
                                 z3="-1.369684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.159455"
                                 y3="0.681832"
                                 z3="1.824416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.178339"
                                 y3="-0.13657"
                                 z3="1.243461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.135608"
                                 y3="0.200051"
                                 z3="0.244243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.368788"
                                 y3="0.09761"
                                 z3="1.096978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.368815"
                                 y3="-0.54353"
                                 z3="0.267448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.42077"
                                 y3="1.495695"
                                 z3="-0.079213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.207411"
                                 y3="-0.974151"
                                 z3="0.190133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.658205"
                                 y3="0.606806"
                                 z3="1.379412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.347999"
                                 y3="-1.535642"
                                 z3="-0.439057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.791342"
                                 y3="0.036947"
                                 z3="0.757825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.503318"
                                 y3="-1.703684"
                                 z3="2.157918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.643491"
                                 y3="-1.028389"
                                 z3="-0.15021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.386161"
                                 y3="0.579104"
                                 z3="-1.730602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.629854"
                                 y3="-1.20035"
                                 z3="-0.502924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.119778"
                                 y3="-3.256248"
                                 z3="-1.849778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.383192"
                                 y3="1.704299"
                                 z3="2.178207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.912806"
                                 y3="0.060524"
                                 z3="2.70714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.218745"
                                 y3="-1.378573"
                                 z3="-0.037394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.777622"
                                 y3="1.446439"
                                 z3="2.074273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.790737"
                                 y3="0.429615"
                                 z3="0.973416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.689779"
                                 y3="-2.473612"
                                 z3="2.912706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.526218"
                                 y3="-1.461661"
                                 z3="-0.637839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.450112"
                                 y3="1.154815"
                                 z3="-1.729761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.477417"
                                 y3="0.039066"
                                 z3="-2.69365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.241865"
                                 y3="1.277204"
                                 z3="-1.645395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.515669"
                                 y3="-0.54767"
                                 z3="-0.379772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.76518"
                                 y3="-1.806923"
                                 z3="-1.419527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.532067"
                                 y3="-1.864399"
                                 z3="0.367041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.145877"
                                 y3="-2.951847"
                                 z3="-1.743071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.391545"
                                 y3="-4.057432"
                                 z3="-2.57568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 15 Br 1 N 6 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">360.1040999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H15BrN6O/c1-21(2)13-12-14(18-8-17-13)22(15(16)20-12)7-10-4-3-5-11(6-10)19-9-23/h3-6,8-9,19H,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,18,16,20,15,9,19,23,12,17,11,13,10,14,1,7,6,8,4,5,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.2,23.1/rA:38BrO1NN2NN2N2NCC3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3s6;s4s10;s9;s5s7s11;s1s3s4;s12;s12;s8s15;s16;s6s7;s17s18;s5;s5;s2s8;s9;s9;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s8;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2803346 0.1472230 0.1203056</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= 14028 NPrTT= 71766 LenC2= 12159 LenP2D= 38377.</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= 261 RedAO= T EigKep= 6.31D-04 NBF= 261</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261</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= 251 251 251 251 251 MxSgAt= 38 MxSgA2= 38.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-996.106564556912</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.350271341649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.756293215263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.022635302492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.672363960843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.391242660281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.368607357789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.418992817547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027750157265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.436862467737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017869650190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.439136736826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002274269089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.439578734543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000441997717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.439838255616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000259521073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.439866827049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028571433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.439873229259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006402210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.439874286795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001057536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.439874475848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000189053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.439874504635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.439874509108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.439874509248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.439874509316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</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">-996.439874509</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.830017783682e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.935770960129e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.146502609270e+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=593748118.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      226549 IEndB=      226549 NGot=   939524096 MDV=   354768212</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   354768212 LenY=   354699650</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=  34191 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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523451 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=593533090.</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= 34191 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">115 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 6.69D+02 1.14D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 115 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 2.84D+02 2.38D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 1.24D+00 1.20D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 6.87D-04 1.52D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 1.49D-07 3.11D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 1.74D-11 3.41D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 2.56D-15 3.26D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 571 with 117 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 230.42 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">306.207 -43.993 202.094 -21.029 4.593 182.970</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">570.402 -104.591 374.435 -65.612 5.549 359.957</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">PT4084.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jul  4 20:56:15 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-18.75274 -14.07386 -14.05779 -14.03626 -14.01014 -13.99522 -13.98848 -10.01130 -10.01069 -9.98898 -9.97401 -9.96735 -9.95673 -9.95555 -9.94147 -9.92954 -9.92150 -9.92041 -9.91706 -9.91669 -9.91385 -9.90885 -0.96479 -0.96143 -0.90320 -0.87745 -0.87110 -0.84035 -0.79655 -0.78510 -0.77345 -0.71773 -0.69842 -0.69082 -0.65951 -0.65227 -0.63181 -0.60284 -0.58807 -0.57200 -0.56783 -0.53618 -0.52205 -0.49997 -0.48554 -0.47997 -0.46730 -0.46051 -0.44643 -0.43316 -0.42773 -0.41777 -0.40954 -0.40865 -0.39320 -0.38903 -0.38853 -0.38251 -0.37988 -0.36680 -0.36135 -0.35442 -0.35213 -0.34912 -0.33521 -0.33331 -0.33165 -0.31970 -0.30513 -0.28232 -0.28014 -0.27131 -0.25820 -0.24648 -0.23332 -0.23032 -0.22840 -0.21587 -0.20856 -0.19805 -0.18002</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="180">-0.06470 -0.05697 -0.05465 -0.05010 -0.03358 -0.01433 -0.00896 0.03782 0.04387 0.05123 0.05505 0.08003 0.08654 0.08722 0.09735 0.09854 0.10180 0.10528 0.10691 0.11618 0.12371 0.13223 0.14236 0.14262 0.14919 0.15503 0.15953 0.16746 0.17368 0.17403 0.18007 0.18308 0.18463 0.19644 0.20751 0.21308 0.21547 0.22315 0.22782 0.23132 0.24065 0.24498 0.25197 0.25731 0.25986 0.27172 0.27555 0.27866 0.28068 0.28325 0.29120 0.29194 0.29454 0.30140 0.30734 0.31134 0.31257 0.31663 0.32406 0.33380 0.33773 0.33881 0.35017 0.35809 0.35899 0.36610 0.37154 0.37728 0.38277 0.38838 0.39484 0.39987 0.40265 0.41188 0.42217 0.42935 0.43241 0.43612 0.44748 0.45635 0.46653 0.47644 0.48378 0.49121 0.49860 0.50789 0.51281 0.52330 0.52557 0.53293 0.53773 0.54842 0.56929 0.58090 0.59220 0.59546 0.60767 0.61803 0.61970 0.63289 0.64146 0.65807 0.66912 0.67936 0.69030 0.69690 0.71326 0.72618 0.73041 0.73796 0.75183 0.75961 0.77784 0.81315 0.82512 0.82896 0.84398 0.84933 0.85669 0.89195 0.89617 0.91650 0.93775 0.94503 0.95331 0.96769 0.97346 1.00083 1.01062 1.01265 1.03039 1.03715 1.06156 1.07469 1.09407 1.10408 1.11687 1.12028 1.13708 1.15029 1.16404 1.17568 1.19052 1.21485 1.24466 1.25703 1.30721 1.33471 1.36397 1.37892 1.40195 1.43673 1.46963 1.48372 1.50978 1.56942 1.65219 8.37066 22.28894 22.37495 22.39905 22.43513 22.49770 22.54334 22.55071 22.56352 22.58968 22.59731 22.61862 22.65769 22.70334 22.72744 22.77858 31.46749 31.48375 31.49610 31.53172 31.56248 31.58164 41.50340</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">Br O N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">0.061165 -0.243929 -0.151382 -0.012131 -0.134688 -0.042147 -0.110971 -0.412873 -0.555470 0.151539 -0.068838 0.559010 0.247907 -0.191273 -0.475219 -0.460296 0.472959 -0.194091 -0.385599 -0.452886 -0.643005 -0.627085 -0.070399 0.247106 0.277132 0.317307 0.234200 0.229265 0.241644 0.222610 0.312607 0.223784 0.219982 0.218982 0.222400 0.296738 0.304379 0.171567</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 O N N N N N N 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">0.061165 -0.243929 -0.151382 -0.012131 -0.134688 -0.042147 -0.110971 -0.108494 -0.031233 0.151539 -0.068838 0.559010 0.247907 -0.191273 -0.157912 -0.226095 0.472959 0.035174 -0.143955 -0.230276 0.113369 0.111036 0.101168</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">-1.53030394e+00 2.43072711e-02 -5.54044940e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.06207473e+02 -4.39926068e+01 2.02093955e+02 -2.10285258e+01 4.59335012e+00 1.82970445e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-3.2185 -0.0007 -0.0005 0.0005 2.8188 7.5696 12.3036 18.2294 30.7588</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="108">11.4453 18.0634 30.7164 56.7205 68.2684 75.7005 106.4797 117.5689 128.5545 135.7021 145.4643 158.0562 180.4396 194.1848 234.7378 245.9107 259.4494 272.2983 289.3744 328.7998 333.1742 344.6916 359.5497 370.8899 430.4873 447.7045 490.6656 502.6107 543.2768 556.0091 579.0433 610.2773 619.8289 641.2892 648.3220 667.8236 695.9375 704.4723 720.7178 760.2066 787.0438 796.5565 805.3574 835.1382 883.3563 902.6308 928.7383 934.2278 947.6992 951.8960 973.4339 985.8321 994.9467 1031.3945 1065.0156 1090.5922 1098.3175 1098.5818 1111.2802 1147.0733 1149.0957 1183.7638 1186.3686 1196.5281 1219.1250 1254.7760 1266.6228 1284.0238 1291.7523 1328.1947 1336.2170 1364.3891 1371.7325 1374.0524 1387.0458 1397.1225 1406.0850 1411.5471 1436.9079 1442.1135 1456.9650 1465.0285 1472.6415 1476.6083 1485.5313 1498.0530 1503.2849 1520.1744 1532.2614 1601.4998 1605.5197 1620.4874 1640.7347 2927.9360 2958.8613 2966.6291 2995.9853 3031.2279 3038.9754 3055.7108 3112.1121 3116.1189 3126.5784 3127.9567 3157.8076 3160.1327 3180.8739 3516.1171</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">8.1468 6.1602 6.1571 4.6740 5.7563 3.7470 2.5274 7.0479 4.9399 1.0679 3.3316 2.4015 3.2892 6.1841 3.5815 4.9861 2.6772 6.8478 5.5358 5.2767 4.7116 3.0906 4.7398 3.3582 3.7629 3.4851 6.1506 4.4681 4.5888 4.2867 5.0348 6.0492 6.7985 9.6124 1.2041 10.7852 3.0785 3.2351 4.9981 4.8303 8.3625 2.0466 5.1820 9.3700 1.5113 3.2347 1.4281 1.6360 2.5921 1.8599 1.3556 5.7472 2.1868 3.4805 1.4530 2.2106 1.4487 3.1840 2.0506 3.0996 1.3667 1.1188 1.9905 2.5605 3.3530 2.6433 2.2443 5.0965 1.5749 3.7654 2.6645 1.7121 3.2346 1.5211 2.2763 2.9575 1.5522 2.0552 2.0507 1.7685 1.2355 1.2274 2.3468 1.2443 1.0454 1.0610 1.7898 2.1590 7.0656 5.0980 6.0958 5.5241 5.1105 1.0863 1.0361 1.0364 1.0603 1.1007 1.1014 1.1016 1.1000 1.0882 1.0970 1.0905 1.0986 1.0920 1.0929 1.0769</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0006 0.0012 0.0034 0.0089 0.0158 0.0127 0.0169 0.0574 0.0481 0.0116 0.0415 0.0353 0.0631 0.1374 0.1163 0.1776 0.1062 0.2992 0.2731 0.3361 0.3081 0.2163 0.3610 0.2722 0.4109 0.4116 0.8725 0.6650 0.7980 0.7808 0.9946 1.3274 1.5389 2.3291 0.2982 2.8340 0.8785 0.9459 1.5296 1.6447 3.0520 0.7651 1.9803 3.8504 0.6948 1.5528 0.7258 0.8413 1.3717 0.9929 0.7568 3.2909 1.2754 2.1815 0.9710 1.5491 1.0296 2.2641 1.4920 2.4029 1.0633 0.9237 1.6507 2.1598 2.9362 2.4521 2.1214 4.9508 1.5484 3.9137 2.8029 1.8778 3.5860 1.6920 2.5803 3.4012 1.8081 2.4127 2.4947 2.1670 1.5452 1.5521 2.9986 1.5984 1.3593 1.4029 2.3830 2.9396 9.7739 7.7038 9.2579 8.5468 8.1057 5.4867 5.3445 5.3743 5.6076 5.9587 5.9929 6.0605 6.2773 6.2258 6.3182 6.2861 6.4547 6.4249 6.5152 7.8442</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">0.3293 1.2122 2.3973 0.7503 7.1060 0.4976 1.4774 2.9334 4.0840 0.5214 3.1690 2.9982 13.3662 4.5638 5.4142 2.0347 4.4468 1.3431 1.5237 2.4105 1.3374 6.7919 2.3946 6.8282 0.0333 6.1968 5.9934 0.5480 7.4697 1.4608 6.8122 1.7658 2.4307 9.3121 51.8690 1.1029 5.7098 28.6944 4.3563 63.7699 9.1873 23.0568 11.0228 7.5051 4.9619 4.7843 12.0801 10.2331 3.3663 5.8794 0.2610 1.3252 46.6089 85.4179 8.2137 15.6461 1.5185 6.5170 33.5143 70.9245 0.3801 10.0237 20.3201 69.3409 23.0633 16.3828 9.6077 50.5893 55.0612 169.8298 47.3746 24.5611 23.8860 1.0773 8.6581 16.1913 35.7543 90.5270 67.9195 58.0231 10.1800 36.4749 38.1699 54.8225 2.6988 39.4090 87.0679 131.3349 62.3441 612.6594 101.7105 47.1454 177.2546 132.8685 53.8946 198.4357 17.7480 45.3865 27.4611 9.2574 8.3916 8.9551 1.0010 16.9909 25.3611 22.6985 3.9028 13.3911</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">35 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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                  <bond atomRefs2="a3 a14" order="S"/>
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                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">360.1040999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H15BrN6O/c1-21(2)13-12-14(18-8-17-13)22(15(16)20-12)7-10-4-3-5-11(6-10)19-9-23/h3-6,8-9,19H,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,18,16,20,15,9,19,23,12,17,11,13,10,14,1,7,6,8,4,5,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.2,23.1/rA:38BrO1NN2NN2N2NCC3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3s6;s4s10;s9;s5s7s11;s1s3s4;s12;s12;s8s15;s16;s6s7;s17s18;s5;s5;s2s8;s9;s9;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s8;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
