<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000292542</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="1.58681"
                        y3="2.2789"
                        z3="-0.96025"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.8741"
                        y3="-0.26416"
                        z3="0.11132"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.53856"
                        y3="-1.3924"
                        z3="0.54778"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.07806"
                        y3="0.0707"
                        z3="-0.05173"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.81831"
                        y3="-1.16755"
                        z3="0.44338"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.5657"
                        y3="-0.14525"
                        z3="0.07643"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.17517"
                        y3="1.00469"
                        z3="0.60196"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.31887"
                        y3="-1.19287"
                        z3="-0.47667"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.56745"
                        y3="1.10661"
                        z3="0.54765"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.70993"
                        y3="-1.07042"
                        z3="-0.51418"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.33285"
                        y3="0.07604"
                        z3="-0.00922"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.87422"
                        y3="0.65011"
                        z3="-0.26599"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.58283"
                        y3="1.80021"
                        z3="1.05472"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.8270"
                        y3="-2.08905"
                        z3="-0.86095"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.05811"
                        y3="1.99475"
                        z3="0.94797"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.3102"
                        y3="-1.87595"
                        z3="-0.93969"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.41894"
                        y3="0.16484"
                        z3="-0.04563"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
               </bondArray>
               <formula concise="C7H5BrN4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.00569999999988</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/C7H5BrN4/c8-7-9-10-11-12(7)6-4-2-1-3-5-6/h1-5H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,7,8,6,12,1,4,5,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:17BrNN2N2N2C3C3C3C3C3C3C3HHHHH/rB:;s2;;s3s4;s2;s6;s6;s7;s8;s9s10;s1s2s4;s7;s8;s9;s10;s11;/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-15454.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=000292542.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000292542</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">79 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">78.9183361 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">3 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">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="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 2 2 2 3 4 4 6 6 7 7 8 8 9 9 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">12 3 6 12 5 5 12 7 8 9 13 10 14 11 15 11 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.7938 1.3802 1.4451 1.4066 1.3035 1.3586 1.3531 1.4036 1.4038 1.3971 1.0903 1.3969 1.0921 1.3993 1.0908 1.3991 1.091 1.0903</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">3 3 6 2 5 3 2 2 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="27">6 12 12 5 12 4 7 8 8 9 13 13 10 14 14 11 15 15 11 16 16 10 17 17 2 4 4</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="27">123.6794 105.894 130.4248 107.8369 106.1334 111.9683 119.4063 118.8591 121.7331 118.5522 121.156 120.2881 118.6479 120.6217 120.7279 120.4551 119.5657 119.9783 120.3651 119.5804 120.0545 120.2387 119.8795 119.8811 125.4584 126.3466 108.167</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">6 12 3 3 12 12 3 3 6 6 2 12 5 5 2 2 8 8 2 2 7 7 6 6 13 13 6 6 14 14 7 7 15 15 8 8 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 2 2 2 2 2 2 2 2 2 3 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">3 3 6 6 6 6 12 12 12 12 5 5 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="38">5 5 7 8 7 8 1 4 1 4 4 3 1 2 9 13 9 13 10 14 10 14 11 15 11 15 11 16 11 16 10 17 10 17 9 17 9 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="38">179.7435 0.1837 132.3225 -47.2407 -48.2337 132.2032 178.0365 -0.1396 -1.4823 -179.6583 -0.1653 0.0753 -178.1108 0.0447 179.4079 -1.2926 -1.042 178.2576 -179.6871 0.8837 0.7604 -178.6688 0.5509 -179.7809 -178.7549 0.9133 0.0164 -179.9326 179.445 -0.504 0.1991 179.9212 -179.4678 0.2544 -0.4893 179.7885 179.4594 -0.2627</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">93</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">102</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">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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= 3321 NPrTT= 17088 LenC2= 3168 LenP2D= 11550.</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= 131 RedAO= T EigKep= 9.39D-04 NBF= 131</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131</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 8 out of a maximum of 93</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="45">0.00477 0.01432 0.01774 0.01900 0.02050 0.02082 0.02088 0.02100 0.02105 0.02108 0.02115 0.02117 0.02931 0.05937 0.15569 0.15980 0.15999 0.16000 0.16016 0.17164 0.21921 0.22001 0.22752 0.23646 0.24946 0.25106 0.31878 0.32199 0.34571 0.34700 0.34722 0.34777 0.34871 0.38085 0.40714 0.41725 0.41766 0.42905 0.45364 0.45504 0.45844 0.47127 0.49534 0.51215 0.60039</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.78732776D-07.</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">0.00175387 0.00000212 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000248 0.00000086 0.00000086</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="83">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="83">3.60070 2.68729 2.71729 2.61335 2.54601 2.66921 2.55850 2.67167 2.67243 2.66733 2.06731 2.66503 2.06698 2.67172 2.06902 2.67327 2.06883 2.06914 2.09359 1.87379 2.31556 1.84695 1.84112 1.93953 2.10175 2.06576 2.11528 2.07768 2.10531 2.10005 2.07902 2.08842 2.11572 2.10126 2.08489 2.09696 2.10044 2.08544 2.09731 2.09248 2.09508 2.09560 2.19532 2.16300 1.92339 3.12486 0.00427 2.36734 -0.74450 -0.80151 2.36983 3.08132 -0.00358 -0.03552 -3.12042 -0.00350 0.00138 -3.08472 0.00144 -3.13353 -0.01028 -0.02254 3.10071 3.12593 -0.00835 0.01433 -3.11995 0.01366 -3.14157 -3.10964 0.01831 0.00285 -3.14109 3.13701 -0.00693 0.00308 3.13737 -3.12478 0.00951 -0.01147 3.13743 3.13250 -0.00179</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="83">0.00024 0.00005 -0.00010 -0.00003 0.00007 -0.00002 0.00009 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00002 0.00000 0.00001 0.00005 -0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00006 0.00002 -0.00006 0.00007 -0.00011 0.00002 0.00010 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="83">-0.00041 -0.00010 0.00016 0.00018 -0.00011 -0.00009 -0.00006 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00005 -0.00008 0.00016 -0.00005 0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00002 -0.00004 0.00001 0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00007 -0.00041 -0.00042 -0.00069 0.00020 -0.00007 0.00069 -0.00005 0.00013 -0.00061 0.00072 -0.00075 -0.00025 0.00047 -0.00014 -0.00008 0.00014 0.00020 0.00011 0.00021 -0.00016 -0.00006 -0.00003 -0.00001 -0.00008 -0.00007 0.00007 0.00007 -0.00004 -0.00004 -0.00006 -0.00001 -0.00008 -0.00003 0.00004 -0.00001 0.00004 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="83">0.00122 0.00076 -0.00045 -0.00044 -0.00027 0.00026 0.00030 0.00007 0.00012 0.00001 0.00001 -0.00005 0.00002 0.00003 0.00003 0.00009 0.00002 0.00002 -0.00013 -0.00024 0.00035 0.00025 0.00009 -0.00024 0.00037 -0.00021 -0.00017 0.00009 0.00005 -0.00015 0.00010 -0.00015 0.00005 0.00002 -0.00008 0.00007 0.00001 -0.00008 0.00007 -0.00006 0.00001 0.00005 0.00029 -0.00033 0.00013 0.00001 0.00086 0.00334 0.00385 0.00223 0.00274 -0.00064 -0.00232 0.00037 -0.00131 0.00084 -0.00223 0.00108 0.00275 0.00014 -0.00010 -0.00039 -0.00062 -0.00009 -0.00038 0.00042 0.00013 0.00012 0.00003 0.00036 0.00027 -0.00019 -0.00016 0.00010 0.00013 0.00010 0.00002 0.00019 0.00011 -0.00006 0.00002 -0.00009 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="83">0.00081 0.00067 -0.00029 -0.00026 -0.00038 0.00017 0.00024 0.00006 0.00011 0.00002 -0.00001 -0.00004 0.00000 0.00000 0.00001 0.00005 0.00001 0.00001 -0.00014 -0.00025 0.00038 0.00020 0.00002 -0.00009 0.00032 -0.00016 -0.00016 0.00008 0.00006 -0.00015 0.00009 -0.00012 0.00003 0.00003 -0.00006 0.00003 0.00003 -0.00006 0.00003 -0.00007 0.00002 0.00004 0.00033 -0.00032 0.00012 0.00008 0.00045 0.00292 0.00317 0.00243 0.00267 0.00005 -0.00237 0.00050 -0.00192 0.00155 -0.00298 0.00083 0.00322 0.00000 -0.00018 -0.00025 -0.00043 0.00003 -0.00017 0.00026 0.00007 0.00010 0.00002 0.00028 0.00020 -0.00013 -0.00010 0.00007 0.00009 0.00004 0.00001 0.00012 0.00009 -0.00002 0.00001 -0.00005 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="83">3.60151 2.68795 2.71700 2.61310 2.54563 2.66938 2.55874 2.67173 2.67254 2.66735 2.06730 2.66499 2.06698 2.67173 2.06903 2.67332 2.06884 2.06915 2.09345 1.87354 2.31594 1.84714 1.84114 1.93944 2.10207 2.06560 2.11511 2.07776 2.10537 2.09991 2.07911 2.08830 2.11575 2.10129 2.08482 2.09699 2.10046 2.08538 2.09734 2.09241 2.09510 2.09565 2.19565 2.16268 1.92350 3.12494 0.00472 2.37027 -0.74134 -0.79908 2.37250 3.08137 -0.00594 -0.03502 -3.12234 -0.00195 -0.00160 -3.08389 0.00466 -3.13353 -0.01046 -0.02279 3.10028 3.12596 -0.00851 0.01459 -3.11988 0.01376 -3.14155 -3.10937 0.01851 0.00273 -3.14119 3.13708 -0.00684 0.00312 3.13738 -3.12466 0.00960 -0.01149 3.13744 3.13245 -0.00181</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">0.000241 0.000040 0.007835 0.001754</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">-7.982727e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 2 2 2 3 4 4 6 6 7 7 8 8 9 9 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">12 3 6 12 5 5 12 7 8 9 13 10 14 11 15 11 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.9054 1.4221 1.4379 1.3829 1.3473 1.4125 1.3539 1.4138 1.4142 1.4115 1.094 1.4103 1.0938 1.4138 1.0949 1.4146 1.0948 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">3 3 6 2 5 3 2 2 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="27">6 12 12 5 12 4 7 8 8 9 13 13 10 14 14 11 15 15 11 16 16 10 17 17 2 4 4</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="27">119.9539 107.3602 132.6717 105.8222 105.4884 111.1267 120.4216 118.3595 121.1964 119.0422 120.6252 120.3242 119.1193 119.6577 121.2216 120.3932 119.4553 120.1469 120.3463 119.4868 120.1667 119.8904 120.0391 120.0692 125.7828 123.9309 110.2018</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">6 12 3 3 12 12 3 3 6 6 2 12 5 5 2 2 8 8 2 2 7 7 6 6 13 13 6 6 14 14 7 7 15 15 8 8 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">2 2 2 2 2 2 2 2 2 2 3 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">3 3 6 6 6 6 12 12 12 12 5 5 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="37">5 5 7 8 7 8 1 4 1 4 4 3 1 2 9 13 9 13 10 14 10 14 11 15 11 15 11 16 11 16 10 17 10 17 9 17 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="37">179.0414 0.2446 135.6387 -42.6569 -45.9233 135.7811 176.5466 -0.205 -2.0354 -178.7871 -0.2006 0.0793 -176.7415 0.0825 -179.538 -0.589 -1.2913 177.6577 179.1027 -0.4782 0.8208 -178.76 0.7827 -179.9985 -178.1695 1.0493 0.1635 -179.9713 179.7376 -0.3972 0.1767 179.7582 -179.0366 0.5449 -0.657 179.7617 179.4788</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="1.586813"
                                 y3="2.278905"
                                 z3="-0.960252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.874097"
                                 y3="-0.264155"
                                 z3="0.111323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.538555"
                                 y3="-1.392396"
                                 z3="0.547778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.078061"
                                 y3="0.070702"
                                 z3="-0.051734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.818306"
                                 y3="-1.167546"
                                 z3="0.443381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.565699"
                                 y3="-0.145254"
                                 z3="0.076431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.17517"
                                 y3="1.004688"
                                 z3="0.60196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.318874"
                                 y3="-1.19287"
                                 z3="-0.476671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.567446"
                                 y3="1.106607"
                                 z3="0.547651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.709925"
                                 y3="-1.070422"
                                 z3="-0.514176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.332852"
                                 y3="0.076038"
                                 z3="-0.009221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.874217"
                                 y3="0.650112"
                                 z3="-0.265993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.582826"
                                 y3="1.800207"
                                 z3="1.054722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.827003"
                                 y3="-2.089052"
                                 z3="-0.860953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.058111"
                                 y3="1.99475"
                                 z3="0.947972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.310199"
                                 y3="-1.875951"
                                 z3="-0.939686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.418944"
                                 y3="0.164838"
                                 z3="-0.045631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                        </bondArray>
                        <formula concise="C7H5BrN4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.00569999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H5BrN4/c8-7-9-10-11-12(7)6-4-2-1-3-5-6/h1-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,7,8,6,12,1,4,5,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:17BrNN2N2N2C3C3C3C3C3C3C3HHHHH/rB:;s2;;s3s4;s2;s6;s6;s7;s8;s9s10;s1s2s4;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1038079 0.5237676 0.3795884</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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                            delimiter="|"
                            dictRef="x:label"
                            size="131">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="131">1.21374 0.79312 1.39962 0.98917 1.29755 0.47881 0.17208 0.44432 0.01229 0.01697 0.00970 1.15932 0.83080 0.84410 0.73227 0.99572 0.96449 1.08787 0.14434 0.12648 0.37313 1.16028 0.82969 0.93952 0.83246 0.89045 0.97925 0.91055 0.04365 0.18716 0.25364 1.16006 0.82993 0.91706 0.79366 1.10035 0.86652 0.87880 0.23411 0.03236 0.23685 1.16022 0.82976 0.94080 0.81093 0.96793 0.95136 0.87948 0.12938 0.15975 0.25234 1.17434 0.81412 0.76542 0.29583 0.77393 0.94757 0.86855 -0.11580 -0.12434 0.10265 1.17435 0.81406 0.75554 0.52434 0.93595 0.89839 0.79736 0.09100 0.15520 0.21370 1.17436 0.81406 0.75672 0.53870 0.93141 0.90673 0.78914 0.08679 0.16055 0.20736 1.17439 0.81414 0.75780 0.51628 0.91961 0.90995 0.79138 -0.00815 0.12417 0.20215 1.17439 0.81414 0.75792 0.51609 0.92400 0.90700 0.78876 0.00855 0.09924 0.20797 1.17440 0.81414 0.75822 0.52531 0.95072 0.88501 0.78069 0.14808 0.01785 0.18138 1.17434 0.81425 0.78031 0.45778 0.85596 0.85586 0.87941 0.18883 -0.04174 0.19757 0.51410 0.21573 0.51080 0.21678 0.51644 0.24171 0.51605 0.24057 0.51678 0.24065</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.1624 2.5330 -1.0150</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.7395</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.1416 -74.0174 -78.2322</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.9185 -1.3403 5.1897</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.6779 5.4463 1.2315 4.9185 -1.3403 5.1897</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-146.9961 -41.1065 24.7253 -28.0189 -10.2754 3.1866 -7.5739 -16.8904 -1.7227 -4.9167</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2243.5896 -812.2757 -240.7461 -69.5291 43.0340 -57.5960 73.5803 42.0918 69.0293 -505.2395 -412.1888 -171.4473 57.9454 -0.9284 -25.9827</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="1.682045"
                                 y3="2.402195"
                                 z3="-0.925112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.879203"
                                 y3="-0.232043"
                                 z3="0.095082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.480226"
                                 y3="-1.455472"
                                 z3="0.500327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.102183"
                                 y3="0.045053"
                                 z3="-0.047229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.810022"
                                 y3="-1.259786"
                                 z3="0.407915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.553352"
                                 y3="-0.112845"
                                 z3="0.060164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.188633"
                                 y3="1.039556"
                                 z3="0.577063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.304245"
                                 y3="-1.188532"
                                 z3="-0.46803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.597155"
                                 y3="1.12175"
                                 z3="0.536857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.711308"
                                 y3="-1.096591"
                                 z3="-0.492412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.360728"
                                 y3="0.058726"
                                 z3="0.002246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.900694"
                                 y3="0.642207"
                                 z3="-0.228536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.600446"
                                 y3="1.84967"
                                 z3="1.018112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.787526"
                                 y3="-2.076758"
                                 z3="-0.842801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.096162"
                                 y3="2.011142"
                                 z3="0.935265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.298553"
                                 y3="-1.926003"
                                 z3="-0.899543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.453264"
                                 y3="0.126932"
                                 z3="-0.022466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                        </bondArray>
                        <formula concise="C7H5BrN4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.00569999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H5BrN4/c8-7-9-10-11-12(7)6-4-2-1-3-5-6/h1-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,7,8,6,12,1,4,5,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:17BrNN2N2N2C3C3C3C3C3C3C3HHHHH/rB:;s2;;s3s4;s2;s6;s6;s7;s8;s9s10;s1s2s4;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 2.936760 0.000000 4.117548 1.422051 0.000000 2.888527 2.244699 2.276430 0.000000 4.057019 2.209566 1.347290 1.412487 0.000000 3.506165 1.437930 2.476253 3.660519 3.570531 0.000000 3.514840 2.474917 3.654293 4.448581 4.615715 1.413787 0.000000 4.692565 2.449370 2.960110 4.595151 4.207084 1.414189 2.463729 0.000000 4.699834 3.756726 4.823737 5.829484 5.909814 2.434870 1.411491 2.831751 0.000000 5.632963 3.739567 4.322415 5.941229 5.596633 2.435132 2.832920 1.410273 2.448155 0.000000 5.637499 4.250904 5.096637 6.463114 6.323069 2.813210 2.451620 2.450700 1.413815 1.414634 0.000000 1.905409 1.382927 2.260153 1.353898 2.202164 2.583756 3.217269 3.698730 4.587640 4.935951 5.298705 0.000000 3.048142 2.715673 3.939703 4.254534 4.655358 2.184342 1.093972 3.454653 2.179065 3.926560 3.443636 3.044307 0.000000 5.115327 2.657175 2.707893 4.501649 3.895392 2.174198 3.447943 1.093800 3.925387 2.187335 3.449024 3.872547 4.349119 0.000000 5.142488 4.641262 5.757595 6.576495 6.772007 3.426807 2.170474 3.926591 1.094877 3.441566 2.180011 5.310084 2.502306 5.020184 0.000000 6.598508 4.616539 5.001776 6.751364 6.282355 3.427056 3.927680 2.169639 3.441512 1.094778 2.180880 5.837648 5.021245 2.516189 4.348401 0.000000 6.605573 5.345829 6.163084 7.555931 7.406992 3.908149 3.442402 3.441698 2.178909 2.179970 1.094942 6.378147 4.346819 4.355093 2.511816 2.513396 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0595930 0.5056400 0.3628240</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= 129 129 129 129 129 MxSgAt= 17 MxSgA2= 17.</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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= 3321 NPrTT= 17088 LenC2= 3166 LenP2D= 11513.</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= 131 RedAO= T EigKep= 9.87D-04 NBF= 131</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131</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= 129 129 129 129 129 MxSgAt= 17 MxSgA2= 17.</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">-501.240766965333</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.223921722777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.016845242556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.347147592256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123225869478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.363046208610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015898616355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.395517057578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032470848967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.398187109941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002670052363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.398326975209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000139865269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.398373364920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046389710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.398377448566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004083647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.398377594259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000145693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.398377615169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.398377617138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.398377617384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.398377617384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-501.398377617</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.908946003428e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.379706077975e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.784142392423e+02</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=38602538.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       71639 IEndB=       71639 NGot=   939524096 MDV=   902071477</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   902071477 LenY=   902053875</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=   8646 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.42445780e+00 9.96564185e-01 -3.99312886e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="17">35 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005841319 0.047841134 -0.021329198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003299105 0.027145229 -0.009876168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037781630 -0.036309907 0.014189665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009309684 0.030980370 -0.012301303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032162666 -0.024503093 0.008862460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016654000 -0.004071127 0.000692116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005153886 0.003525463 0.002453887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006272192 -0.006443193 -0.001869033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005060287 0.009258420 0.003769746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005641993 -0.008616152 -0.004007637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011712391 0.001395490 -0.000388329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004776147 -0.041592763 0.018562535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001650527 0.000933611 0.001253906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002014808 -0.000127445 -0.000167728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001184410 0.002239491 0.001273744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001308228 -0.001967293 -0.001046760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003210463 0.000311764 -0.000071903</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047841134</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015607900</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">-501.409688190145</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.409767846303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079656158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.409762583131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005263172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.409768968136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006385005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.409769061436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000093300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.409769090648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.409769092085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.409769092509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.409769092515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.409769092518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-501.409769093</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.903470805710e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.365234785704e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.715609767368e+02</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=38602538.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       71639 IEndB=       71639 NGot=   939524096 MDV=   902071477</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   902071477 LenY=   902053875</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=   8646 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="131">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="131">O O O O O O O O O O O O O O O O O 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</array>
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                     <array dataType="xsd:double" dictRef="g:kineticener" size="131">22.043704 22.047164 22.047329 22.046357 15.956379 15.956457 15.954716 15.954648 15.955951 15.955891 15.956168 1.893533 2.100353 1.834665 1.558648 1.084785 1.760002 1.614313 1.919577 1.732101 1.574902 1.700413 1.332288 1.265628 1.323024 1.315275 1.414716 1.301232 1.196717 1.077244 1.392802 1.440269 1.549673 1.340935 1.544720 1.012418 1.381989 2.000364 1.714507 1.250898 1.670787 1.936206 1.686214 1.394013 1.981485 1.994061 0.437378 0.461033 0.312104 1.933181 1.545162 2.411073 1.159333 1.675887 2.056316 1.412264 1.354956 1.951565 2.102497 1.036424 1.718934 1.438861 1.189659 1.334806 1.794680 1.441471 1.295115 1.837762 1.614606 1.714698 1.758509 1.733931 1.681043 1.478156 1.689700 1.700201 1.685383 1.691540 2.050743 2.308854 1.803774 2.077372 1.692547 2.414464 1.931170 2.327841 1.853781 1.724134 1.614953 1.946196 2.114914 1.948353 2.050246 3.474796 1.712381 1.861746 2.000642 1.941133 1.939817 2.783702 2.367141 2.044880 2.317902 2.613555 2.829573 2.950440 2.858985 2.910619 2.819203 3.074932 2.659772 2.562380 3.539500 2.673663 2.667858 4.014805 3.836558 4.023583 3.013046 3.400968 57.405934 57.394443 57.407843 57.405855 57.392492 57.395766 57.381705 80.107063 80.069017 80.076120 80.036511</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.903470805710D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT747.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Apr  9 23:45:49 2018</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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">Br N N N N C C C C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.172619 -0.258525 -0.026648 -0.049694 -0.081967 0.497705 -0.359897 -0.365839 -0.201701 -0.198067 -0.235805 -0.162570 0.270172 0.272421 0.241852 0.243377 0.242568</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
                               size="131">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="131">-14.12851 -14.09189 -14.07894 -14.05423 -10.04197 -9.98975 -9.94434 -9.94081 -9.93895 -9.93783 -9.93726 -1.06484 -0.90375 -0.85495 -0.80837 -0.78283 -0.71991 -0.71127 -0.63182 -0.62286 -0.57731 -0.56365 -0.52453 -0.47265 -0.46597 -0.44617 -0.42896 -0.42092 -0.40749 -0.36613 -0.35281 -0.34134 -0.33358 -0.33025 -0.31127 -0.30379 -0.26910 -0.26502 -0.26126 -0.25819 -0.24593 -0.10034 -0.08801 -0.06943 -0.06441 -0.04696 0.03178 0.04029 0.04396 0.05697 0.07380 0.09639 0.10929 0.11668 0.12132 0.13278 0.13822 0.14614 0.16617 0.19413 0.20166 0.23182 0.24292 0.24697 0.26218 0.26443 0.26775 0.30862 0.31398 0.31580 0.32705 0.33912 0.35084 0.35644 0.36068 0.36550 0.37639 0.38269 0.39757 0.40411 0.41417 0.41831 0.43479 0.44359 0.44940 0.46204 0.47153 0.48682 0.49181 0.52585 0.54145 0.55373 0.57354 0.59491 0.59991 0.61276 0.62770 0.64629 0.65265 0.67142 0.77162 0.79673 0.82114 0.85798 0.88476 0.89441 0.90460 0.95965 0.96287 1.01603 1.08359 1.13899 1.14385 1.21286 1.27956 1.30671 1.34720 1.37472 1.46222 7.64291 22.24789 22.36972 22.49903 22.52609 22.59832 22.63918 22.73730 31.28564 31.42642 31.44001 31.46356</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="131">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="131">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="131">1.21785 0.78462 1.40050 0.94873 1.30234 0.50798 0.18415 0.47251 0.01248 0.01596 0.01082 1.15934 0.83080 0.84465 0.73663 0.99895 0.95408 1.08997 0.14256 0.11124 0.38056 1.16047 0.82953 0.95132 0.86725 0.88825 0.92757 0.89831 0.05127 0.17947 0.27146 1.16017 0.82984 0.92280 0.82062 1.09190 0.84238 0.87171 0.23388 0.03497 0.25417 1.16043 0.82961 0.95141 0.85150 0.93834 0.92954 0.85866 0.12372 0.17149 0.26848 1.17435 0.81415 0.76485 0.30479 0.77485 0.94601 0.86408 -0.11644 -0.12526 0.11189 1.17438 0.81408 0.75518 0.53486 0.92911 0.89589 0.79226 0.08776 0.15017 0.21549 1.17439 0.81408 0.75678 0.54799 0.92731 0.90329 0.78398 0.07853 0.15352 0.21156 1.17442 0.81416 0.75775 0.52641 0.91245 0.90663 0.78519 -0.00395 0.11959 0.20780 1.17442 0.81416 0.75749 0.52894 0.91738 0.90456 0.78183 0.01124 0.10011 0.21247 1.17443 0.81417 0.75815 0.53642 0.94604 0.87978 0.77319 0.14504 0.01782 0.18876 1.17442 0.81430 0.77358 0.49772 0.85191 0.82754 0.86187 0.16653 -0.03569 0.19393 0.51233 0.22380 0.50994 0.21927 0.51435 0.24665 0.51415 0.24525 0.51447 0.24569</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">Br N N N N C C C C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.142054 -0.248771 -0.024897 -0.062450 -0.083191 0.486738 -0.349182 -0.351422 -0.200454 -0.202607 -0.233800 -0.126105 0.263865 0.270786 0.238999 0.240596 0.239842</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.36272590e+00 9.44615585e-01 -3.19113489e-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">-6.0054 2.4010 -0.8111</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.5183</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-85.7737 -74.0893 -78.7710</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.7995 -1.1514 4.8538</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.2290 5.4554 0.7736 4.7995 -1.1514 4.8538</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-151.0015 -42.9816 24.8010 -28.9361 -11.8609 4.5128 -8.3420 -18.7463 -1.6877 -6.0047</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2279.9568 -874.0246 -230.7101 -82.0124 48.3808 -65.4313 71.0768 48.2903 70.2814 -522.9567 -419.4662 -181.7615 56.1444 -0.2124 -31.4820</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">-501.4097691</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.333E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.639E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.6311085,4.0559307,0.5751778,3.5682994,-0.8560363,3.608677</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H5Br1N4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.3627259 0.9446156 -0.3191135</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="1.68204452"
                        y3="2.40219505"
                        z3="-0.92511178">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000015033 0.000225753 -0.000088231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000064974 0.000023995 0.000025490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000057251 -0.000046853 0.000091053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000078511 0.000016461 0.000219242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000073080 -0.000012765 -0.000174662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000192843 0.000056791 0.000011344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000048428 -0.000003336 -0.000014119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000066823 -0.000023246 0.000018492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000373 0.000005044 -0.000008591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000016944 -0.000004645 -0.000008480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000005528 0.000003091 0.000009988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000116798 -0.000238116 -0.000095630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003631 -0.000003111 0.000005717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000011988 0.000001456 0.000003549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000003487 0.000002987 -0.000001913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000004877 -0.000005132 0.000006014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003638 0.000001625 0.000000737</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.87920313"
                        y3="-0.23204306"
                        z3="0.09508177"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.48022568"
                        y3="-1.4554715"
                        z3="0.50032688"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.10218256"
                        y3="0.04505285"
                        z3="-0.04722942"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.81002191"
                        y3="-1.2597865"
                        z3="0.40791519"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.55335212"
                        y3="-0.11284517"
                        z3="0.060164"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.18863277"
                        y3="1.03955604"
                        z3="0.57706275"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.30424541"
                        y3="-1.18853167"
                        z3="-0.46803026"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.59715529"
                        y3="1.12174999"
                        z3="0.53685668"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.71130752"
                        y3="-1.09659108"
                        z3="-0.49241169"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.36072808"
                        y3="0.05872565"
                        z3="0.00224597"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.90069449"
                        y3="0.64220746"
                        z3="-0.22853592"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.60044594"
                        y3="1.84967043"
                        z3="1.01811248"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.78752553"
                        y3="-2.07675775"
                        z3="-0.8428008"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.09616233"
                        y3="2.01114177"
                        z3="0.93526487"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.29855348"
                        y3="-1.92600304"
                        z3="-0.89954337"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.45326382"
                        y3="0.12693154"
                        z3="-0.02246635"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.00569999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H5BrN4/c8-7-9-10-11-12(7)6-4-2-1-3-5-6/h1-5H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,7,8,6,12,1,4,5,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:17BrNN2N2N2C3C3C3C3C3C3C3HHHHH/rB:;s2;;s3s4;s2;s6;s6;s7;s8;s9s10;s1s2s4;s7;s8;s9;s10;s11;/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">000292542</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">45</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H5BrN4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="1.68205"
                        y3="2.4022"
                        z3="-0.92511"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.8792"
                        y3="-0.23204"
                        z3="0.09508"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.48023"
                        y3="-1.45547"
                        z3="0.50033"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.10218"
                        y3="0.04505"
                        z3="-0.04723"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.81002"
                        y3="-1.25979"
                        z3="0.40792"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.55335"
                        y3="-0.11285"
                        z3="0.06016"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.18863"
                        y3="1.03956"
                        z3="0.57706"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.30425"
                        y3="-1.18853"
                        z3="-0.46803"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.59716"
                        y3="1.12175"
                        z3="0.53686"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.71131"
                        y3="-1.09659"
                        z3="-0.49241"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.36073"
                        y3="0.05873"
                        z3="0.00225"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.90069"
                        y3="0.64221"
                        z3="-0.22854"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.60045"
                        y3="1.84967"
                        z3="1.01811"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.78753"
                        y3="-2.07676"
                        z3="-0.8428"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.09616"
                        y3="2.01114"
                        z3="0.93527"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.29855"
                        y3="-1.9260"
                        z3="-0.89954"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.45326"
                        y3="0.12693"
                        z3="-0.02247"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
               </bondArray>
               <formula concise="C7H5BrN4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.00569999999988</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/C7H5BrN4/c8-7-9-10-11-12(7)6-4-2-1-3-5-6/h1-5H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,7,8,6,12,1,4,5,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:17BrNN2N2N2C3C3C3C3C3C3C3HHHHH/rB:;s2;;s3s4;s2;s6;s6;s7;s8;s9s10;s1s2s4;s7;s8;s9;s10;s11;/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-15944.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=000292542-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">000292542</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">79 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">78.9183361 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">3 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">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">0.000237 0.000079 0.016644 0.004112</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.241219e-07</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">601.9169431637</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">131</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">303</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">131</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">41</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="1.682045"
                                 y3="2.402195"
                                 z3="-0.925112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.879203"
                                 y3="-0.232043"
                                 z3="0.095082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.480226"
                                 y3="-1.455472"
                                 z3="0.500327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.102183"
                                 y3="0.045053"
                                 z3="-0.047229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.810022"
                                 y3="-1.259786"
                                 z3="0.407915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.553352"
                                 y3="-0.112845"
                                 z3="0.060164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.188633"
                                 y3="1.039556"
                                 z3="0.577063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.304245"
                                 y3="-1.188532"
                                 z3="-0.46803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.597155"
                                 y3="1.12175"
                                 z3="0.536857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.711308"
                                 y3="-1.096591"
                                 z3="-0.492412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.360728"
                                 y3="0.058726"
                                 z3="0.002246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.900694"
                                 y3="0.642207"
                                 z3="-0.228536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.600446"
                                 y3="1.84967"
                                 z3="1.018112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.787526"
                                 y3="-2.076758"
                                 z3="-0.842801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.096162"
                                 y3="2.011142"
                                 z3="0.935265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.298553"
                                 y3="-1.926003"
                                 z3="-0.899543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.453264"
                                 y3="0.126932"
                                 z3="-0.022466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                        </bondArray>
                        <formula concise="C7H5BrN4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.00569999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H5BrN4/c8-7-9-10-11-12(7)6-4-2-1-3-5-6/h1-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,7,8,6,12,1,4,5,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:17BrNN2N2N2C3C3C3C3C3C3C3HHHHH/rB:;s2;;s3s4;s2;s6;s6;s7;s8;s9s10;s1s2s4;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 2.936760 0.000000 4.117548 1.422052 0.000000 2.888527 2.244699 2.276431 0.000000 4.057018 2.209566 1.347290 1.412487 0.000000 3.506165 1.437930 2.476253 3.660519 3.570531 0.000000 3.514841 2.474917 3.654294 4.448582 4.615715 1.413787 0.000000 4.692566 2.449370 2.960110 4.595151 4.207083 1.414189 2.463729 0.000000 4.699835 3.756725 4.823738 5.829484 5.909814 2.434870 1.411491 2.831752 0.000000 5.632964 3.739567 4.322416 5.941230 5.596633 2.435133 2.832921 1.410274 2.448155 0.000000 5.637499 4.250903 5.096638 6.463115 6.323069 2.813210 2.451620 2.450701 1.413815 1.414634 0.000000 1.905409 1.382926 2.260153 1.353898 2.202164 2.583756 3.217269 3.698729 4.587639 4.935951 5.298705 0.000000 3.048142 2.715672 3.939703 4.254534 4.655357 2.184341 1.093971 3.454652 2.179064 3.926560 3.443635 3.044306 0.000000 5.115328 2.657176 2.707894 4.501650 3.895393 2.174198 3.447943 1.093799 3.925387 2.187336 3.449024 3.872547 4.349119 0.000000 5.142488 4.641262 5.757596 6.576495 6.772007 3.426807 2.170473 3.926591 1.094877 3.441566 2.180011 5.310083 2.502306 5.020184 0.000000 6.598508 4.616538 5.001776 6.751364 6.282355 3.427055 3.927680 2.169639 3.441512 1.094777 2.180880 5.837647 5.021244 2.516188 4.348401 0.000000 6.605574 5.345829 6.163085 7.555931 7.406993 3.908150 3.442402 3.441699 2.178909 2.179970 1.094942 6.378147 4.346819 4.355093 2.511816 2.513397 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H5BrN4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-1.848055"
                                 y3="-1.358887"
                                 z3="-0.23192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.129748"
                                 y3="0.991842"
                                 z3="0.150247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.25442"
                                 y3="2.400962"
                                 z3="0.295394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.324186"
                                 y3="1.46419"
                                 z3="0.151646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.577627"
                                 y3="2.654567"
                                 z3="0.295766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.174255"
                                 y3="0.388672"
                                 z3="0.091914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.453573"
                                 y3="-0.785332"
                                 z3="0.828454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.171666"
                                 y3="1.018983"
                                 z3="-0.687709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.746411"
                                 y3="-1.347344"
                                 z3="0.757621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.46168"
                                 y3="0.451615"
                                 z3="-0.74091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.750943"
                                 y3="-0.734249"
                                 z3="-0.025898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.408041"
                                 y3="0.471133"
                                 z3="0.064724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.685758"
                                 y3="-1.243811"
                                 z3="1.458558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.933486"
                                 y3="1.937706"
                                 z3="-1.231415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.970114"
                                 y3="-2.256471"
                                 z3="1.325247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.238521"
                                 y3="0.934837"
                                 z3="-1.342203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.753003"
                                 y3="-1.173001"
                                 z3="-0.073546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                        </bondArray>
                        <formula concise="C7H5BrN4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.00569999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H5BrN4/c8-7-9-10-11-12(7)6-4-2-1-3-5-6/h1-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,7,8,6,12,1,4,5,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:17BrNN2N2N2C3C3C3C3C3C3C3HHHHH/rB:;s2;;s3s4;s2;s6;s6;s7;s8;s9s10;s1s2s4;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0595930 0.5056399 0.3628240</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= 3321 NPrTT= 17088 LenC2= 3166 LenP2D= 11513.</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= 131 RedAO= T EigKep= 9.87D-04 NBF= 131</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131</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= 129 129 129 129 129 MxSgAt= 17 MxSgA2= 17.</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">-501.254026604261</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.223389019763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.030637584498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.359151485690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135762465927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.370297900632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011146414942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.405407517826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035109617194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.409509844797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004102326970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.409712103051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000202258254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.409759921947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047818896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.409765868507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005946560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.409766058288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000189781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.409766115432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.409766117521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.409766117978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.409766117987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.409766117994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-501.409766118</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.903470306810e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.365234479350e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.715607393870e+02</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=38602750.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       71851 IEndB=       71851 NGot=   939524096 MDV=   902071265</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   902071265 LenY=   902053663</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=   8646 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=    17.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     18 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=11111111111111111</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= 939523791 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=38536238.</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= 8646 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 0 Test12= 6.83D-15 1.85D-09 XBig12= 3.08D+02 9.69D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 51 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 1 Test12= 6.83D-15 1.85D-09 XBig12= 1.75D+02 3.89D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 2 Test12= 6.83D-15 1.85D-09 XBig12= 1.12D+00 2.35D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 3 Test12= 6.83D-15 1.85D-09 XBig12= 1.50D-03 5.59D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">46 vectors produced by pass 4 Test12= 6.83D-15 1.85D-09 XBig12= 3.84D-07 6.11D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 6.83D-15 1.85D-09 XBig12= 5.08D-11 1.18D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.83D-15 1.85D-09 XBig12= 7.14D-15 1.03D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 265 with 54 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 111.52 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">148.206 -10.807 126.292 -6.969 -10.099 60.072</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">283.918 -23.036 273.976 -20.129 -29.631 106.927</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">PT570.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Apr  9 23:48:18 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="41">-14.12851 -14.09189 -14.07894 -14.05423 -10.04197 -9.98976 -9.94435 -9.94082 -9.93896 -9.93784 -9.93727 -1.06484 -0.90375 -0.85495 -0.80837 -0.78282 -0.71992 -0.71127 -0.63182 -0.62287 -0.57731 -0.56365 -0.52454 -0.47266 -0.46597 -0.44617 -0.42896 -0.42092 -0.40750 -0.36614 -0.35281 -0.34135 -0.33358 -0.33025 -0.31127 -0.30378 -0.26910 -0.26502 -0.26126 -0.25820 -0.24593</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="90">-0.10035 -0.08801 -0.06943 -0.06441 -0.04696 0.03178 0.04028 0.04398 0.05696 0.07378 0.09639 0.10928 0.11668 0.12132 0.13278 0.13821 0.14614 0.16617 0.19411 0.20164 0.23182 0.24292 0.24690 0.26216 0.26444 0.26773 0.30860 0.31399 0.31580 0.32706 0.33911 0.35079 0.35643 0.36068 0.36548 0.37637 0.38267 0.39758 0.40411 0.41415 0.41831 0.43485 0.44358 0.44940 0.46204 0.47154 0.48683 0.49184 0.52588 0.54144 0.55375 0.57356 0.59489 0.59994 0.61276 0.62768 0.64626 0.65265 0.67142 0.77164 0.79672 0.82109 0.85797 0.88477 0.89442 0.90461 0.95965 0.96286 1.01600 1.08355 1.13899 1.14386 1.21286 1.27954 1.30670 1.34719 1.37471 1.46219 7.64289 22.24788 22.36972 22.49903 22.52608 22.59831 22.63917 22.73729 31.28564 31.42642 31.44001 31.46356</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="17">Br N N N N C C C C C C C H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="17">0.142003 -0.248733 -0.024871 -0.062431 -0.083228 0.486691 -0.349211 -0.351409 -0.200428 -0.202622 -0.233802 -0.126053 0.263852 0.270798 0.238993 0.240600 0.239852</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">Br N N N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">0.142003 -0.248733 -0.024871 -0.062431 -0.083228 0.486691 -0.085358 -0.080611 0.038564 0.037978 0.006050 -0.126053</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">1.88025510e+00 -1.73423724e+00 -1.85273173e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.48205900e+02 -1.08065533e+01 1.26291852e+02 -6.96872517e+00 -1.00990011e+01 6.00717195e+01</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">-7.0156 -5.9350 -0.0008 -0.0008 -0.0002 6.7019 35.9650 80.1252 112.2076</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="45">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="45">35.9429 80.1168 112.2058 190.7389 201.7719 294.2388 336.3812 376.2400 406.1676 445.9560 531.5169 609.8125 659.5491 664.0082 682.3430 694.3121 767.1441 843.0021 873.7631 911.9529 931.6227 976.7611 977.9611 988.8397 993.0895 1000.8306 1031.2111 1085.6454 1118.4848 1175.1801 1177.2844 1189.2773 1278.9691 1324.6703 1370.0191 1386.8389 1447.6577 1486.2067 1599.0525 1608.6482 3140.1159 3150.5506 3162.6669 3172.5448 3180.9625</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="45">4.6533 7.5178 7.3308 7.4235 8.8068 9.5206 6.9345 11.0931 2.8468 6.4559 4.0404 6.6013 9.6168 11.2988 6.8843 2.1122 1.6755 1.2488 12.4033 3.2490 2.0296 10.0807 1.4181 6.8887 8.5631 1.3253 2.0080 1.6166 9.5710 3.6971 1.0678 1.2350 7.5406 1.3958 5.3221 10.1895 2.3003 2.5763 6.6516 6.1129 1.0857 1.0894 1.0935 1.0970 1.1009</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="45">0.0035 0.0284 0.0544 0.1591 0.2112 0.4856 0.4623 0.9252 0.2767 0.7565 0.6725 1.4463 2.4648 2.9351 1.8885 0.5999 0.5810 0.5229 5.5792 1.5920 1.0379 5.6665 0.7991 3.9686 4.9757 0.7821 1.2581 1.1226 7.0546 3.0083 0.8719 1.0291 7.2674 1.4431 5.8856 11.5466 2.8403 3.3527 10.0208 9.3201 6.3077 6.3708 6.4445 6.5053 6.5629</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="45">0.4207 0.2790 0.8914 0.1810 0.6461 1.7267 0.1242 0.1940 0.0073 0.4530 14.3194 0.1420 5.7308 3.6046 7.1287 38.6387 67.1100 0.1373 7.0685 20.7205 14.4583 3.8926 0.4939 8.1142 18.3974 0.2007 4.0335 9.4596 5.2279 25.5692 0.3313 0.7349 89.8916 6.7994 30.5579 2.6245 5.7954 56.6108 4.0281 7.1301 0.0606 7.6825 18.1522 7.6587 5.4877</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="17">35 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2295">-0.06 -0.01 0.06 0.02 -0.03 -0.04 0.03 -0.02 -0.10 0.02 0.00 -0.06 0.03 0.00 -0.11 0.02 -0.01 -0.03 -0.02 -0.13 -0.20 0.08 0.14 0.17 0.00 -0.10 -0.19 0.10 0.17 0.19 0.06 0.05 0.01 0.01 -0.01 -0.02 -0.06 -0.25 -0.34 0.12 0.23 0.31 -0.04 -0.19 -0.32 0.14 0.29 0.34 0.07 0.08 0.02 0.17 0.00 0.04 -0.04 0.10 0.11 -0.10 0.10 0.03 -0.06 0.01 -0.14 -0.11 0.05 -0.12 -0.05 0.09 0.12 -0.13 -0.01 0.00 -0.02 0.07 0.14 -0.20 -0.16 -0.15 -0.09 -0.08 0.01 -0.19 -0.21 -0.17 -0.01 0.05 0.00 -0.14 0.01 0.00 0.05 0.15 0.25 -0.28 -0.25 -0.27 -0.06 -0.10 0.01 -0.25 -0.33 -0.30 0.07 0.00 0.00 -0.01 0.07 -0.26 -0.04 0.06 -0.20 -0.04 -0.05 0.35 -0.06 -0.01 0.17 -0.03 0.04 -0.21 -0.16 0.04 -0.16 0.10 -0.01 -0.09 -0.19 -0.02 0.03 0.09 -0.06 0.11 -0.05 -0.06 0.17 0.00 0.01 0.07 -0.26 0.09 -0.24 0.21 0.00 -0.14 -0.30 -0.02 0.08 0.19 -0.09 0.22 -0.06 -0.09 0.32 0.09 0.02 0.05 -0.07 -0.06 -0.04 0.07 -0.08 0.22 -0.02 0.15 -0.18 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               <property>
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                        id="a16"
                        x3="-3.298553"
                        y3="-1.926003"
                        z3="-0.899543"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.453264"
                        y3="0.126932"
                        z3="-0.022466"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.00569999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H5BrN4/c8-7-9-10-11-12(7)6-4-2-1-3-5-6/h1-5H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,7,8,6,12,1,4,5,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:17BrNN2N2N2C3C3C3C3C3C3C3HHHHH/rB:;s2;;s3s4;s2;s6;s6;s7;s8;s9s10;s1s2s4;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
