<?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-KIMIK2066</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000102671</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="1.3273"
                        y3="0.8697"
                        z3="-1.8128"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.2582"
                        y3="-2.0061"
                        z3="0.0599"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.9668"
                        y3="-0.2078"
                        z3="-0.2174"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.2314"
                        y3="1.2090"
                        z3="0.2789"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.8517"
                        y3="-1.0893"
                        z3="0.0214"/>
                  <atom elementType="C" id="a6" x3="1.0947" y3="0.4092" z3="0.0895"/>
                  <atom elementType="C" id="a7" x3="0.1291" y3="1.3892" z3="0.7397"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.5388"
                        y3="-1.0075"
                        z3="0.0767"/>
                  <atom elementType="C" id="a9" x3="2.4714" y3="0.4709" z3="0.7462"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.7697"
                        y3="-0.0373"
                        z3="0.0180"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.1037"
                        y3="1.2399"
                        z3="1.8259"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.4061"
                        y3="2.4322"
                        z3="0.5507"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.8847"
                        y3="1.4857"
                        z3="0.7175"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.4153"
                        y3="0.1610"
                        z3="1.7961"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.1926"
                        y3="-0.1920"
                        z3="0.2534"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.8557"
                        y3="2.0097"
                        z3="0.2885"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.2408"
                        y3="-2.0234"
                        z3="-0.0738"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
               </bondArray>
               <formula concise="C 5 H 7 Br 1 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">199.96969999999993</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/C5H7BrN2O2/c1-5(6)2-7-4(10)8-3(5)9/h7-8H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,10,6,1,4,5,2,3/CRV:3.3,4.3,9.1,10.1/rA:17BrO1O1NNCCC3CC3HHHHHHH/rB:;;;;s1;s4s6;s2s5s6;s6;s3s4s5;s7;s7;s9;s9;s9;s4;s5;/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-23743.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=000102671.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000102671</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 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">3 0 0 2 2 0 0 0 0 0 1 1 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="17">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="17">1 2 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">6 8 10 7 10 16 8 10 17 7 8 9 11 12 13 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="17">1.971 1.2309 1.2319 1.4477 1.3824 1.0154 1.394 1.3962 1.0164 1.5217 1.5219 1.5266 1.0967 1.0956 1.0961 1.0961 1.0965</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="17">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="30">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">7 7 10 8 8 10 1 1 1 7 7 8 4 4 4 6 6 11 2 2 5 6 6 6 13 13 14 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">10 16 16 10 17 17 7 8 9 8 9 9 6 11 12 11 12 12 5 6 6 13 14 15 14 15 15 4 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="30">122.5632 118.4674 118.2488 127.714 116.0731 116.1381 109.6826 104.6238 107.4167 111.7964 111.2491 111.7557 112.3444 106.054 107.5296 110.5006 112.2694 107.8373 122.3339 122.8092 114.7906 111.4816 110.7605 112.0474 107.8261 107.4533 107.05 122.6316 122.3511 115.0109</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">10 10 10 16 16 16 7 7 16 16 10 10 17 17 8 8 17 17 1 1 1 8 8 8 9 9 9 1 1 7 7 9 9 1 1 1 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">7 7 7 7 7 7 10 10 10 10 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="42">6 11 12 6 11 12 3 5 3 5 2 6 2 6 3 4 3 4 4 11 12 4 11 12 4 11 12 2 5 2 5 2 5 13 14 15 13 14 15 13 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="42">37.4583 -83.3585 161.4804 -152.4449 86.7383 -28.4228 171.0201 -9.8787 0.9028 -179.9961 -179.2158 -2.1021 -2.5054 174.6083 169.7837 -9.3203 -6.9249 173.9711 70.1813 -171.5964 -51.1657 -45.4025 72.8198 -166.7494 -171.1216 -52.8993 67.5315 87.9284 -89.17 -153.4364 29.4651 -27.9963 154.9053 63.5349 -176.3984 -56.9377 -56.5132 63.5534 -176.9859 177.745 -62.1883 57.2724</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">99</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= 2701 NPrTT= 13582 LenC2= 2627 LenP2D= 9750.</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= 115 RedAO= T EigKep= 3.20D-03 NBF= 115</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115</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 6 out of a maximum of 99</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">0.00324 0.00746 0.00791 0.01287 0.01704 0.01763 0.03009 0.03676 0.04441 0.04828 0.05584 0.05740 0.05932 0.06835 0.09440 0.09473 0.10633 0.14141 0.15682 0.15903 0.15959 0.16011 0.16124 0.16259 0.19981 0.22515 0.23641 0.24686 0.24983 0.28998 0.29641 0.29835 0.33953 0.34048 0.34099 0.34161 0.34371 0.37284 0.43976 0.44889 0.45126 0.45234 0.47103 0.83994 0.90065</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.76404073D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00185310 0.00000510 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000475 0.00000229 0.00000229</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="89">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="89">3.92383 2.37758 2.38063 2.76803 2.60843 1.92660 2.64554 2.70212 1.93724 2.90872 2.91931 2.88700 2.10426 2.08258 2.08319 2.09247 2.07915 2.15122 2.10249 2.02446 2.23488 2.04004 2.00183 1.87925 1.82254 1.88314 1.94199 1.97647 1.95132 1.95599 1.93489 1.90861 1.86785 1.91351 1.88121 2.12890 2.15221 2.00205 1.93616 1.91301 1.92157 1.90312 1.91034 1.87863 2.18288 2.11260 1.98769 0.67949 -1.40629 2.80507 -2.57391 1.62350 -0.44833 2.98441 -0.16199 -0.04998 3.08680 -3.11856 0.03071 -0.10594 3.04333 2.91174 -0.22526 -0.10326 3.04293 1.18253 -2.97599 -0.94024 -0.80476 1.31990 -2.92753 -3.02023 -0.89557 1.14018 1.61546 -1.53392 -2.64523 0.48857 -0.41608 2.71772 1.02902 3.13159 -1.08828 -1.04917 1.05341 3.11672 3.02347 -1.15714 0.90617</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="89">-0.00023 -0.00041 -0.00044 0.00041 0.00031 -0.00004 0.00023 -0.00012 0.00003 -0.00016 0.00012 0.00005 0.00000 0.00002 0.00009 0.00002 0.00006 -0.00006 -0.00002 0.00009 0.00011 -0.00016 0.00005 0.00009 -0.00002 0.00001 0.00005 -0.00013 0.00002 0.00001 0.00001 -0.00009 0.00000 0.00014 -0.00006 0.00000 0.00006 -0.00007 0.00003 0.00008 0.00008 -0.00008 -0.00008 -0.00004 -0.00008 0.00016 -0.00008 -0.00006 -0.00007 0.00005 0.00001 0.00000 0.00013 -0.00017 0.00018 -0.00023 0.00012 0.00002 0.00016 0.00000 0.00014 0.00013 -0.00021 0.00016 -0.00017 0.00000 0.00002 0.00002 -0.00005 -0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00006 -0.00009 0.00017 0.00002 0.00005 -0.00010 0.00002 -0.00001 0.00005 -0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="89">-0.00036 0.00009 0.00019 -0.00006 -0.00001 0.00008 0.00009 0.00003 0.00007 0.00020 0.00010 0.00010 0.00005 0.00006 0.00008 -0.00001 -0.00001 -0.00006 0.00001 -0.00016 0.00004 -0.00008 0.00011 -0.00009 0.00006 0.00005 0.00007 0.00009 -0.00018 -0.00002 0.00012 -0.00018 -0.00005 -0.00009 0.00024 -0.00008 0.00014 -0.00009 -0.00012 -0.00025 -0.00006 0.00027 0.00009 0.00008 -0.00003 -0.00005 0.00008 0.00025 0.00025 -0.00001 -0.00191 -0.00191 -0.00216 -0.00175 -0.00044 0.00031 0.00162 -0.00196 -0.00001 -0.00119 0.00076 0.00155 0.00030 0.00080 -0.00045 0.00010 0.00020 0.00040 0.00004 0.00014 0.00035 0.00015 0.00025 0.00046 0.00184 -0.00015 0.00181 -0.00018 0.00184 -0.00015 0.00108 0.00117 0.00109 0.00110 0.00120 0.00111 0.00108 0.00117 0.00109</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="89">-0.00110 -0.00092 -0.00129 0.00130 0.00081 -0.00037 0.00018 -0.00058 -0.00021 -0.00127 -0.00004 -0.00005 -0.00022 -0.00016 -0.00002 0.00001 0.00024 -0.00026 -0.00015 0.00141 0.00002 -0.00066 0.00026 0.00112 -0.00005 -0.00014 -0.00015 -0.00118 0.00054 0.00022 -0.00069 -0.00017 0.00059 0.00173 -0.00173 0.00039 -0.00014 -0.00026 0.00042 0.00151 0.00109 -0.00169 -0.00117 -0.00021 -0.00027 0.00098 -0.00069 -0.00232 -0.00274 -0.00009 0.00891 0.00849 0.01114 0.00090 0.00703 -0.00978 -0.00365 0.00482 0.00714 0.00099 0.00331 -0.00392 -0.00978 -0.00011 -0.00597 -0.00037 -0.00070 -0.00151 -0.00086 -0.00119 -0.00200 -0.00051 -0.00084 -0.00165 -0.00015 -0.00251 0.00106 -0.00129 -0.00021 -0.00257 -0.00189 -0.00274 -0.00142 -0.00247 -0.00332 -0.00200 -0.00175 -0.00260 -0.00128</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="89">-0.00146 -0.00083 -0.00110 0.00124 0.00080 -0.00028 0.00026 -0.00055 -0.00014 -0.00107 0.00006 0.00005 -0.00018 -0.00010 0.00006 0.00001 0.00023 -0.00033 -0.00014 0.00125 0.00006 -0.00074 0.00037 0.00103 0.00000 -0.00009 -0.00008 -0.00110 0.00036 0.00020 -0.00057 -0.00035 0.00054 0.00165 -0.00149 0.00032 0.00001 -0.00036 0.00030 0.00126 0.00103 -0.00142 -0.00109 -0.00013 -0.00030 0.00093 -0.00062 -0.00207 -0.00250 -0.00010 0.00700 0.00658 0.00898 -0.00085 0.00659 -0.00947 -0.00203 0.00285 0.00714 -0.00020 0.00408 -0.00238 -0.00948 0.00069 -0.00642 -0.00027 -0.00050 -0.00111 -0.00082 -0.00105 -0.00166 -0.00036 -0.00058 -0.00119 0.00169 -0.00265 0.00287 -0.00147 0.00163 -0.00272 -0.00081 -0.00156 -0.00033 -0.00137 -0.00212 -0.00089 -0.00067 -0.00142 -0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="89">3.92238 2.37675 2.37953 2.76927 2.60922 1.92632 2.64581 2.70157 1.93710 2.90765 2.91937 2.88704 2.10408 2.08249 2.08325 2.09248 2.07938 2.15089 2.10235 2.02571 2.23494 2.03930 2.00220 1.88029 1.82254 1.88305 1.94192 1.97538 1.95168 1.95620 1.93433 1.90826 1.86838 1.91515 1.87972 2.12921 2.15221 2.00169 1.93647 1.91427 1.92261 1.90170 1.90926 1.87850 2.18258 2.11353 1.98707 0.67742 -1.40878 2.80498 -2.56691 1.63008 -0.43935 2.98356 -0.15540 -0.05946 3.08477 -3.11571 0.03784 -0.10614 3.04741 2.90936 -0.23475 -0.10256 3.03651 1.18226 -2.97649 -0.94135 -0.80558 1.31885 -2.92919 -3.02059 -0.89616 1.13899 1.61716 -1.53657 -2.64236 0.48710 -0.41445 2.71500 1.02821 3.13003 -1.08861 -1.05053 1.05129 3.11583 3.02280 -1.15857 0.90598</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">0.000444 0.000125 0.008912 0.001853</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">-7.276658e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="17">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="17">1 2 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">6 8 10 7 10 16 8 10 17 7 8 9 11 12 13 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="17">2.0764 1.2582 1.2598 1.4648 1.3803 1.0195 1.4 1.4299 1.0251 1.5392 1.5448 1.5277 1.1135 1.1021 1.1024 1.1073 1.1002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="17">-DE/DX =   -0.0002|-DE/DX =   -0.0004|-DE/DX =   -0.0004|-DE/DX =    0.0004|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">7 7 10 8 8 10 1 1 1 7 7 8 4 4 4 6 6 11 2 2 5 6 6 6 13 13 14 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">10 16 16 10 17 17 7 8 9 8 9 9 6 11 12 11 12 12 5 6 6 13 14 15 14 15 15 4 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="30">123.256 120.4637 115.9931 128.0491 116.886 114.6965 107.6732 104.4238 107.8958 111.2681 113.2436 111.8027 112.0702 110.8613 109.3552 107.0198 109.6358 107.7854 121.9767 123.3125 114.7092 110.9341 109.6072 110.0981 109.0406 109.4547 107.6374 125.0698 121.0431 113.8865</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">10 10 10 16 16 16 7 7 16 16 10 10 17 17 8 8 17 17 1 1 1 8 8 8 9 9 9 1 1 7 7 9 9 1 1 1 7 7 7 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">7 7 7 7 7 7 10 10 10 10 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="41">6 11 12 6 11 12 3 5 3 5 2 6 2 6 3 4 3 4 4 11 12 4 11 12 4 11 12 2 5 2 5 2 5 13 14 15 13 14 15 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="41">38.932 -80.5742 160.7188 -147.474 93.0197 -25.6872 170.994 -9.2813 -2.8639 176.8607 -178.6803 1.7594 -6.0698 174.3698 166.8303 -12.9067 -5.9161 174.3469 67.7542 -170.5118 -53.8718 -46.1093 75.6247 -167.7353 -173.0467 -51.3127 65.3273 92.5593 -87.887 -151.5606 27.9931 -23.8396 155.7141 58.9583 179.4269 -62.3539 -60.1128 60.3559 178.5751 173.2319 -66.2995</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.3273"
                                 y3="0.8697"
                                 z3="-1.8128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.2582"
                                 y3="-2.0061"
                                 z3="0.0599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.9668"
                                 y3="-0.2078"
                                 z3="-0.2174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.2314"
                                 y3="1.2090"
                                 z3="0.2789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.8517"
                                 y3="-1.0893"
                                 z3="0.0214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="1.0947" y3="0.4092" z3="0.0895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.1291" y3="1.3892" z3="0.7397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.5388"
                                 y3="-1.0075"
                                 z3="0.0767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.4714" y3="0.4709" z3="0.7462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.7697"
                                 y3="-0.0373"
                                 z3="0.0180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.1037"
                                 y3="1.2399"
                                 z3="1.8259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.4061"
                                 y3="2.4322"
                                 z3="0.5507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.8847"
                                 y3="1.4857"
                                 z3="0.7175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.4153"
                                 y3="0.1610"
                                 z3="1.7961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.1926"
                                 y3="-0.1920"
                                 z3="0.2534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.8557"
                                 y3="2.0097"
                                 z3="0.2885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.2408"
                                 y3="-2.0234"
                                 z3="-0.0738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 7 Br 1 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">199.96969999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
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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">5   N  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">6   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">7   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">8   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">9   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">10  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">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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="115">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="115">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   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  H  1S|2S|12  H  1S|2S|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="115">1.21510 0.77079 1.36306 1.33621 0.95273 0.51264 0.50505 0.17896 0.03167 0.03023 0.02140 1.13249 0.85918 0.97606 0.84521 1.23189 1.15273 1.00683 0.36032 0.26728 0.34940 1.13246 0.85925 0.97182 0.83654 1.04683 1.29347 1.06440 0.21864 0.43842 0.37630 1.15907 0.83129 0.82095 0.67684 0.97703 0.97402 1.19353 0.11140 0.15957 0.43170 1.15914 0.83108 0.83360 0.69741 0.98026 1.00240 1.16132 0.04122 0.19215 0.46315 1.17447 0.81390 0.72587 0.68570 0.92032 0.87988 0.74460 0.13658 0.10945 0.09886 1.17426 0.81422 0.73296 0.61380 0.78988 0.94612 0.92964 0.02716 0.19465 0.17277 1.17450 0.81408 0.79141 0.18920 0.85044 0.91159 0.74204 0.04450 0.08492 0.16154 1.17420 0.81430 0.72549 0.69240 0.86165 0.94951 0.91876 0.13193 0.20084 0.18747 1.17440 0.81447 0.79339 0.10482 0.87779 0.85805 0.79891 0.07456 0.19390 0.14147 0.51552 0.23193 0.51379 0.22395 0.51083 0.25350 0.51082 0.25858 0.50600 0.21343 0.49063 0.16281 0.48494 0.15111</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.4835 3.3621 2.7644</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5986</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.5965 -64.4323 -67.0995</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.8506 0.4546 2.7840</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.2204 5.9438 3.2766 2.8506 0.4546 2.7840</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">2.4724 -12.8136 42.6798 -39.6430 2.4345 23.9584 -14.0993 -10.0728 17.5797 0.2997</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1251.4279 -504.8788 -407.2545 -56.0137 49.3778 -19.8240 47.4957 50.5450 27.0984 -260.9719 -257.8920 -161.4500 15.5229 17.0068 -11.9782</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="1.282889"
                                 y3="0.963161"
                                 z3="-1.874741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.274822"
                                 y3="-2.039912"
                                 z3="0.09984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.005586"
                                 y3="-0.237252"
                                 z3="-0.278847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.251329"
                                 y3="1.212694"
                                 z3="0.278648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.850209"
                                 y3="-1.096662"
                                 z3="0.045605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.107586"
                                 y3="0.425022"
                                 z3="0.123039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.111725"
                                 y3="1.395691"
                                 z3="0.782802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.546716"
                                 y3="-1.013928"
                                 z3="0.086165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.501322"
                                 y3="0.474963"
                                 z3="0.746718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.795584"
                                 y3="-0.024834"
                                 z3="0.000087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.156523"
                                 y3="1.212559"
                                 z3="1.880251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.431806"
                                 y3="2.434544"
                                 z3="0.601533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.936919"
                                 y3="1.483673"
                                 z3="0.657323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.4390"
                                 y3="0.202035"
                                 z3="1.818032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.162017"
                                 y3="-0.25442"
                                 z3="0.254777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.886684"
                                 y3="2.006746"
                                 z3="0.206431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.256132"
                                 y3="-2.030981"
                                 z3="-0.069261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 7 Br 1 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">199.96969999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H7BrN2O2/c1-5(6)2-7-4(10)8-3(5)9/h7-8H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,10,6,1,4,5,2,3/CRV:3.3,4.3,9.1,10.1/rA:17BrO1O1NNCCC3CC3HHHHHHH/rB:;;;;s1;s4s6;s2s5s6;s6;s3s4s5;s7;s7;s9;s9;s9;s4;s5;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 3.594090 0.000000 4.730633 4.659923 0.000000 3.334908 4.122240 2.343195 0.000000 3.532805 2.325601 2.342969 2.355490 0.000000 2.076404 2.470709 4.185487 2.491810 2.480822 0.000000 2.936196 3.690881 3.675762 1.464778 2.771389 1.539228 0.000000 2.880275 1.258161 3.654492 2.868425 1.399961 1.544833 2.545738 0.000000 2.931717 2.871820 5.646686 3.853015 3.767536 1.527733 2.561096 2.544329 0.000000 3.737393 3.673947 1.259774 1.380321 1.429902 2.940388 2.503669 2.544029 4.389835 0.000000 3.928214 3.872858 4.094214 2.132412 3.116398 2.147679 1.113525 2.885869 2.706848 2.979409 0.000000 3.003538 4.580734 4.441759 2.104784 3.797636 2.173433 1.102056 3.488662 2.853757 3.372172 1.790013 0.000000 3.068892 3.935607 6.257105 4.214053 4.623274 2.180060 2.829348 3.503898 1.102375 5.010402 3.049533 2.680085 0.000000 3.943663 3.055130 5.850931 4.124277 3.955630 2.166884 2.812957 2.838779 1.107288 4.613902 2.496945 3.239258 1.799378 0.000000 3.090061 2.602593 6.190669 4.650873 4.105008 2.167876 3.507986 2.728568 1.100239 4.969445 3.718493 3.847703 1.798244 1.781817 0.000000 3.932752 5.136334 2.554009 1.019515 3.275865 3.387397 2.167771 3.880770 4.678981 2.044063 2.758097 2.390505 4.872787 4.956388 5.532142 0.000000 4.321026 2.536613 2.514355 3.262283 1.025143 3.414101 3.786703 2.075768 4.589557 2.078568 4.039399 4.820789 5.519274 4.711925 4.772967 4.095954 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2915870 0.7625921 0.6523695</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= 114 114 114 114 114 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="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= 2701 NPrTT= 13582 LenC2= 2626 LenP2D= 9712.</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= 115 RedAO= T EigKep= 3.46D-03 NBF= 115</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115</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= 114 114 114 114 114 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">-467.268926683156</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-466.816990103658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.451936579498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.253280919805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.436290816147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.516421667032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.263140747227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.513630380219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002791286813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.529954373746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016323993527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.537183375288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007229001541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.537349451860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000166076572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.537354262762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004810902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.537355529298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001266536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.537355673576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000144279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.537355678915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.537355679125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.537355679169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.537355679163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-467.537355679</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">4.571402309107e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.139277571434e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.888485937880e+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=23267717.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       59639 IEndB=       59639 NGot=   402653184 MDV=   380345761</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   380345761 LenY=   380332095</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=   6670 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">5.83672554e-01 1.32276679e+00 1.08759784e+00</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 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001392970 0.008470225 -0.027378049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020258652 -0.032483239 0.002169518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041911171 -0.011679788 -0.007768866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001742850 -0.003352983 -0.006997671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011279999 -0.008585410 0.004699512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009576390 0.005539829 0.020297472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007850457 0.006162131 0.004324314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014481447 0.017634325 -0.002762336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005468877 -0.001352096 0.001838570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013196806 0.027019273 0.003624538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011445789 -0.002473585 0.010927116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007146714 0.002728743 -0.001069346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000520361 0.005678211 -0.001324782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002029245 -0.002424234 0.006535312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000967222 -0.003441466 -0.002614833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005875015 -0.001490809 -0.002898853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004388430 -0.005949126 -0.001601617</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.041911171</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011874928</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">-467.546367119911</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.546480856592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000113736682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.546478419146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002437446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.546482157152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003738006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.546482435425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000278274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.546482530459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.546482531391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.546482531422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.546482531440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.546482531436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-467.546482531</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">4.565961386937e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.124310782162e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.817054788140e+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=23266831.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       59639 IEndB=       59639 NGot=   402653184 MDV=   380345761</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   380345761 LenY=   380332095</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=   6670 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="115">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="115">O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="115">-18.774546 -18.756630 -14.064947 -14.054569 -10.055460 -10.043394 -10.006634 -9.984662 -9.920496 -0.997703 -0.978165 -0.896158 -0.857345 -0.789640 -0.715807 -0.670048 -0.632436 -0.613507 -0.533660 -0.511428 -0.475005 -0.474195 -0.432508 -0.417521 -0.404880 -0.390445 -0.385135 -0.372978 -0.362847 -0.348017 -0.327076 -0.265801 -0.263879 -0.257784 -0.248501 -0.242091 -0.230550 -0.111314 -0.052677 0.001924 0.018416 0.031295 0.042653 0.063534 0.071229 0.085454 0.091976 0.098306 0.113611 0.133855 0.141544 0.160564 0.167187 0.172533 0.177640 0.203735 0.216979 0.233988 0.256648 0.270258 0.278940 0.287905 0.312607 0.317698 0.336679 0.355181 0.364820 0.377786 0.386935 0.397756 0.437707 0.451814 0.457901 0.464330 0.467995 0.495167 0.503681 0.540307 0.581407 0.592748 0.634695 0.683829 0.697533 0.748080 0.768944 0.789849 0.800457 0.817772 0.835968 0.859300 0.883562 0.892311 0.928094 0.968559 1.004094 1.041120 1.077957 1.126176 1.148172 1.159543 1.207254 1.307591 1.382111 1.623458 1.663554 6.917933 22.320013 22.393492 22.496986 22.565492 22.608707 31.425243 31.449359 41.519307 41.528348</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="115">29.117075 29.117725 22.043717 22.045762 15.959691 15.957472 15.959868 15.957925 15.955872 2.309952 2.562637 2.190804 2.115486 1.273212 0.915207 1.564104 1.632270 1.682917 1.499319 1.521627 1.515955 1.083800 1.517354 1.220724 1.611331 1.703463 1.729585 2.054378 1.375763 1.486858 1.247653 1.024079 1.798124 1.064430 2.107859 2.015803 2.358268 1.667215 2.021330 2.187518 0.904755 0.602091 0.590639 0.738015 1.288870 1.254224 1.112101 1.347793 1.991374 1.772077 1.653648 1.615923 1.377045 1.393077 1.221180 1.513020 1.194361 1.524844 2.154261 1.884928 1.510305 1.364552 1.820275 1.568957 1.750252 1.851946 1.705883 1.733436 2.733375 1.901121 2.387225 2.110415 1.791854 2.236505 1.723068 1.902879 2.847042 2.035594 2.089940 2.510889 2.144850 2.377640 2.696892 2.612651 2.657329 2.784605 2.545619 2.859797 2.790327 2.887384 2.752188 2.820247 3.013109 2.897595 2.822310 2.642158 2.601144 2.639740 2.823107 2.694789 2.656675 3.522924 3.774136 5.129210 5.181145 3.338499 57.397361 57.401125 57.401315 57.391462 57.375363 80.071619 80.076071 105.845448 105.844431</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.565961386937D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT472.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-26T17:35:22.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 O O N N C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.082160 -0.181388 -0.238133 -0.335406 -0.361733 -0.289654 -0.395479 0.235781 -0.656550 0.168255 0.252542 0.262254 0.235675 0.230605 0.280571 0.346559 0.363941</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="32">-10.04339 -10.00663 -9.98466 -9.92050 -0.99770 -0.97816 -0.89616 -0.85734 -0.78964 -0.71581 -0.67005 -0.63244 -0.61351 -0.53366 -0.51143 -0.47501 -0.47420 -0.43251 -0.41752 -0.40488 -0.39044 -0.38513 -0.37298 -0.36285 -0.34802 -0.32708 -0.26580 -0.26388 -0.25778 -0.24850 -0.24209 -0.23055</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="78">-0.11131 -0.05268 0.00192 0.01842 0.03129 0.04265 0.06353 0.07123 0.08545 0.09198 0.09831 0.11361 0.13386 0.14154 0.16056 0.16719 0.17253 0.17764 0.20374 0.21698 0.23399 0.25665 0.27026 0.27894 0.28791 0.31261 0.31770 0.33668 0.35518 0.36482 0.37779 0.38693 0.39776 0.43771 0.45181 0.45790 0.46433 0.46800 0.49517 0.50368 0.54031 0.58141 0.59275 0.63469 0.68383 0.69753 0.74808 0.76894 0.78985 0.80046 0.81777 0.83597 0.85930 0.88356 0.89231 0.92809 0.96856 1.00409 1.04112 1.07796 1.12618 1.14817 1.15954 1.20725 1.30759 1.38211 1.62346 1.66355 6.91793 22.32001 22.39349 22.49699 22.56549 22.60871 31.42524 31.44936 41.51931 41.52835</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="115">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="115">O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="115">-18.77455 -18.75663 -14.06495 -14.05457 -10.05546 -10.04339 -10.00663 -9.98466 -9.92050 -0.99770 -0.97816 -0.89616 -0.85734 -0.78964 -0.71581 -0.67005 -0.63244 -0.61351 -0.53366 -0.51143 -0.47501 -0.47420 -0.43251 -0.41752 -0.40488 -0.39044 -0.38513 -0.37298 -0.36285 -0.34802 -0.32708 -0.26580 -0.26388 -0.25778 -0.24850 -0.24209 -0.23055 -0.11131 -0.05268 0.00192 0.01842 0.03129 0.04265 0.06353 0.07123 0.08545 0.09198 0.09831 0.11361 0.13386 0.14154 0.16056 0.16719 0.17253 0.17764 0.20374 0.21698 0.23399 0.25665 0.27026 0.27894 0.28791 0.31261 0.31770 0.33668 0.35518 0.36482 0.37779 0.38693 0.39776 0.43771 0.45181 0.45790 0.46433 0.46800 0.49517 0.50368 0.54031 0.58141 0.59275 0.63469 0.68383 0.69753 0.74808 0.76894 0.78985 0.80046 0.81777 0.83597 0.85930 0.88356 0.89231 0.92809 0.96856 1.00409 1.04112 1.07796 1.12618 1.14817 1.15954 1.20725 1.30759 1.38211 1.62346 1.66355 6.91793 22.32001 22.39349 22.49699 22.56549 22.60871 31.42524 31.44936 41.51931 41.52835</array>
                        <matrix cols="115"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="115">0.00010 -0.00002 0.00015 0.00012 -0.00009 -0.00049 0.00016 -0.00027 -0.00024 0.01169 0.00503 0.03209 -0.01474 0.30361 0.50126 -0.06900 -0.07770 0.03417 0.09921 -0.02901 0.01065 0.11366 -0.04652 -0.05376 -0.02985 0.00349 0.02512 0.01093 0.00942 0.01719 -0.04855 -0.00193 0.00111 0.00247 0.00274 0.00068 -0.00357 0.12474 -0.08635 -0.04287 0.00238 -0.01428 0.01412 -0.02117 -0.03612 0.02573 0.03573 0.03890 -0.00299 0.00707 0.00588 -0.01675 -0.01914 -0.00658 -0.00911 -0.02648 0.08974 0.00013 -0.00615 -0.01390 0.00543 -0.01678 -0.03128 -0.01470 0.05932 0.01254 -0.01187 0.14436 0.11862 -0.05802 0.04901 0.01110 -0.00188 0.02455 0.02967 -0.01250 0.00218 0.03761 -0.02622 -0.06136 -0.01022 0.00293 0.04587 -0.04440 0.00108 -0.01340 0.04907 -0.02344 0.00221 -0.01639 -0.00983 0.06082 0.04643 -0.05528 0.06167 0.00797 0.03065 0.00941 -0.01212 0.00369 0.00848 -0.07463 0.01761 -0.02400 0.00309 -2.26539 0.03919 0.03887 0.01379 0.02165 0.03411 -0.02426 -0.00604 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0.03069 0.04980 -0.00338 0.00348 -0.00629 0.00612 -0.01954 0.00349 0.00990 0.01391 0.01058 0.00090 0.04686 -0.04012 0.05410 0.11694 0.09931 0.03594 0.09552 0.00102 -0.02948 0.03863 0.03013 -0.03462 -0.01457 -0.00095 -0.02342 0.01585 -0.04337 0.09188 -0.00466 0.03104 0.03498 -0.00864 0.13021 -0.01850 0.05299 -0.05901 -0.01000 0.11192 -0.04285 0.07086 -0.07898 -0.00458 0.02292 -0.02882 -0.02023 -0.06191 -0.01718 -0.02635 0.08852 -0.04722 0.01582 -0.13793 0.02032 0.01069 -0.10646 -0.39749 0.16183 0.10517 0.22273 0.27641 0.20044 -0.29965 0.12206 -0.13723 0.76880 -0.24405 0.03080 -0.01882 0.10166 -0.78288 0.20634 0.46354 0.54643 -0.07073 0.02449 0.03188 0.00176 -0.00206 -0.00962 -0.00215 -0.00081 -0.00132 -0.01438 0.00160 -0.00292 -0.00019 -0.00022 -0.00019 0.00084 -0.00023 -0.00002 0.00123 0.00123 0.00031 0.02556 0.00478 -0.02136 0.00230 -0.00892 -0.00174 -0.01409 -0.03575 0.01788 -0.03886 0.03141 -0.10235 0.01122 0.00703 -0.03405 0.01062 -0.04204 -0.01335 -0.05491 0.03581 0.05524 -0.02375 0.02134 0.00596 0.01191 -0.02641 0.00108 0.01782 0.03825 0.06566 -0.00176 0.27858 -0.41939 0.49341 0.95945 0.97101 0.16380 1.13581 -0.01491 -0.22500 0.53120 -0.08066 -0.37170 -0.04937 0.24591 0.02300 -0.06403 -0.00808 -0.10728 0.52412 -0.35231 0.22745 -0.06772 0.61531 -0.37237 0.19254 -0.38990 0.06148 0.35319 -0.02356 0.36836 0.18182 -0.13412 -0.40592 0.07402 -0.12529 -0.27088 -0.13956 -0.02124 0.40761 -0.00475 -0.19054 -0.05402 -0.11583 -0.30056 0.59060 2.04927 -0.79642 -0.24013 -1.38909 -0.91793 -0.62385 0.40027 0.06249 -1.16003 -0.40117 -0.15581 0.03994 0.01035 0.26534 -0.37318 0.06590 -0.55301 -0.82082 0.10238 -0.16982 0.13347 -0.02261 -0.03926 0.06520 -0.00970 0.01796 -0.03009 0.03579 -0.00516 -0.00133</matrix>
                        <list dictRef="x:label">
                           <scalar dataType="xsd:string" dictRef="x:label">1   Br 1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</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">2   O  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">3   O  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">4   N  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">5   N  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">6   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">7   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">8   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">9   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">10  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">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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="115">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="115">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   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  H  1S|2S|12  H  1S|2S|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="115">1.21664 0.76739 1.36172 1.32179 0.95255 0.53528 0.51852 0.21367 0.03286 0.03092 0.02108 1.13255 0.85913 0.97847 0.85796 1.22565 1.13549 1.00710 0.37139 0.27616 0.35925 1.13253 0.85918 0.97549 0.85068 1.03131 1.28369 1.06300 0.23316 0.43999 0.38205 1.15909 0.83130 0.82133 0.68344 0.98084 0.97331 1.18013 0.12715 0.15173 0.42057 1.15919 0.83107 0.83254 0.71677 0.97026 0.99372 1.15430 0.04932 0.20507 0.46672 1.17461 0.81389 0.73098 0.68218 0.91533 0.86404 0.70427 0.09599 0.10019 0.15107 1.17430 0.81425 0.73151 0.62970 0.77876 0.94463 0.91957 0.03027 0.18744 0.16451 1.17457 0.81410 0.79170 0.21509 0.84066 0.89948 0.73351 0.04848 0.07661 0.16105 1.17422 0.81432 0.72542 0.70451 0.85733 0.95124 0.91384 0.12605 0.20550 0.17894 1.17448 0.81448 0.79460 0.12726 0.86419 0.84672 0.78868 0.06636 0.19141 0.14574 0.50786 0.24869 0.50974 0.22624 0.50768 0.25667 0.50535 0.27037 0.50335 0.21410 0.48819 0.16284 0.48117 0.15524</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 O O N N C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.027575 -0.203147 -0.251063 -0.328894 -0.378956 -0.232562 -0.374950 0.244756 -0.651360 0.186092 0.243451 0.264024 0.235645 0.224277 0.282546 0.348976 0.363590</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">5.50077500e-01 1.39513989e+00 1.17597890e+00</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">1.3982 3.5461 2.9890</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8440</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.5875 -64.8696 -67.8208</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.6137 0.9140 2.9917</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.8282 5.8897 2.9385 2.6137 0.9140 2.9917</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">4.3409 -15.7164 46.2150 -39.2257 2.1274 25.9931 -13.4306 -11.1324 17.5303 1.7566</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1268.0818 -531.3166 -434.9094 -62.4543 42.5000 -22.5867 58.6953 49.0473 37.7367 -266.1975 -267.8909 -170.3502 18.7759 16.7028 -13.1393</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">-467.5464825</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.212E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.206E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.5635781,4.3788447,2.1847335,1.9432397,0.6795245,2.2242531</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C5H7Br1N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5500775 1.3951399 1.1759789</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="1.28288871"
                        y3="0.96316127"
                        z3="-1.87474121">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000001127 -0.000107821 0.000208156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000267667 0.000320432 0.000144733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000336840 0.000126901 0.000450507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000521249 0.000257112 0.000447461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000381887 0.000332337 0.000465310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000259558 0.000304148 -0.000204779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000726888 -0.000238545 0.000004896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000539745 -0.000577419 -0.000454750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000232722 -0.000144858 0.000049443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000283102 -0.000515921 -0.001217396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000007562 0.000072910 0.000005316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000109356 0.000083011 0.000109702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000080750 0.000063250 0.000015747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000060916 0.000056120 0.000038558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000108112 0.000021527 -0.000030752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000113226 0.000025413 -0.000133618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000080373 -0.000078597 0.000101466</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.27482233"
                        y3="-2.03991202"
                        z3="0.09983974"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.00558601"
                        y3="-0.23725159"
                        z3="-0.27884719"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.2513288"
                        y3="1.21269428"
                        z3="0.27864756"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.85020938"
                        y3="-1.09666217"
                        z3="0.04560501"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.10758565"
                        y3="0.42502181"
                        z3="0.12303944"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.1117246"
                        y3="1.39569058"
                        z3="0.78280222"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.54671609"
                        y3="-1.01392782"
                        z3="0.08616462"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.50132157"
                        y3="0.47496314"
                        z3="0.74671769"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.7955839"
                        y3="-0.02483376"
                        z3="0.00008673"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.15652293"
                        y3="1.21255925"
                        z3="1.88025065"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.43180629"
                        y3="2.43454386"
                        z3="0.60153321"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.93691872"
                        y3="1.48367268"
                        z3="0.65732336"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.4390001"
                        y3="0.20203524"
                        z3="1.81803184"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.16201727"
                        y3="-0.25442041"
                        z3="0.25477679"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.8866842"
                        y3="2.00674629"
                        z3="0.20643093"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.25613196"
                        y3="-2.03098064"
                        z3="-0.06926139"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">199.96969999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H7BrN2O2/c1-5(6)2-7-4(10)8-3(5)9/h7-8H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,10,6,1,4,5,2,3/CRV:3.3,4.3,9.1,10.1/rA:17BrO1O1NNCCC3CC3HHHHHHH/rB:;;;;s1;s4s6;s2s5s6;s6;s3s4s5;s7;s7;s9;s9;s9;s4;s5;/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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000102671</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">45</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C5H7BrN2O2)]</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="1.28289"
                        y3="0.96316"
                        z3="-1.87474"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.27482"
                        y3="-2.03991"
                        z3="0.09984"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.00559"
                        y3="-0.23725"
                        z3="-0.27885"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.25133"
                        y3="1.21269"
                        z3="0.27865"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.85021"
                        y3="-1.09666"
                        z3="0.04561"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.10759"
                        y3="0.42502"
                        z3="0.12304"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.11173"
                        y3="1.39569"
                        z3="0.7828"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.54672"
                        y3="-1.01393"
                        z3="0.08617"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.50132"
                        y3="0.47496"
                        z3="0.74672"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.79558"
                        y3="-0.02483"
                        z3="0.00009"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.15652"
                        y3="1.21256"
                        z3="1.88025"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.43181"
                        y3="2.43454"
                        z3="0.60153"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.93692"
                        y3="1.48367"
                        z3="0.65732"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.4390"
                        y3="0.20204"
                        z3="1.81803"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.16202"
                        y3="-0.25442"
                        z3="0.25478"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.88668"
                        y3="2.00675"
                        z3="0.20643"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.25613"
                        y3="-2.03098"
                        z3="-0.06926"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
               </bondArray>
               <formula concise="C 5 H 7 Br 1 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">199.96969999999993</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/C5H7BrN2O2/c1-5(6)2-7-4(10)8-3(5)9/h7-8H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,10,6,1,4,5,2,3/CRV:3.3,4.3,9.1,10.1/rA:17BrO1O1NNCCC3CC3HHHHHHH/rB:;;;;s1;s4s6;s2s5s6;s6;s3s4s5;s7;s7;s9;s9;s9;s4;s5;/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-19779.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=000102671-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000102671</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 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">3 0 0 2 2 0 0 0 0 0 1 1 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">0.001278 0.000329 0.017341 0.004931</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.046284e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">518.4626772499</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">115</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">263</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">115</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">37</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="1.282889"
                                 y3="0.963161"
                                 z3="-1.874741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.274822"
                                 y3="-2.039912"
                                 z3="0.09984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.005586"
                                 y3="-0.237252"
                                 z3="-0.278847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.251329"
                                 y3="1.212694"
                                 z3="0.278648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.850209"
                                 y3="-1.096662"
                                 z3="0.045605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.107586"
                                 y3="0.425022"
                                 z3="0.123039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.111725"
                                 y3="1.395691"
                                 z3="0.782802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.546716"
                                 y3="-1.013928"
                                 z3="0.086165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.501322"
                                 y3="0.474963"
                                 z3="0.746718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.795584"
                                 y3="-0.024834"
                                 z3="0.000087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.156523"
                                 y3="1.212559"
                                 z3="1.880251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.431806"
                                 y3="2.434544"
                                 z3="0.601533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.936919"
                                 y3="1.483673"
                                 z3="0.657323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.4390"
                                 y3="0.202035"
                                 z3="1.818032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.162017"
                                 y3="-0.25442"
                                 z3="0.254777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.886684"
                                 y3="2.006746"
                                 z3="0.206431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.256132"
                                 y3="-2.030981"
                                 z3="-0.069261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 7 Br 1 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">199.96969999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H7BrN2O2/c1-5(6)2-7-4(10)8-3(5)9/h7-8H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,10,6,1,4,5,2,3/CRV:3.3,4.3,9.1,10.1/rA:17BrO1O1NNCCC3CC3HHHHHHH/rB:;;;;s1;s4s6;s2s5s6;s6;s3s4s5;s7;s7;s9;s9;s9;s4;s5;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 3.594090 0.000000 4.730633 4.659923 0.000000 3.334908 4.122239 2.343195 0.000000 3.532804 2.325601 2.342969 2.355490 0.000000 2.076403 2.470710 4.185487 2.491811 2.480822 0.000000 2.936195 3.690881 3.675762 1.464778 2.771390 1.539229 0.000000 2.880275 1.258161 3.654492 2.868425 1.399961 1.544834 2.545738 0.000000 2.931717 2.871820 5.646687 3.853015 3.767536 1.527733 2.561097 2.544329 0.000000 3.737393 3.673947 1.259774 1.380321 1.429902 2.940388 2.503670 2.544029 4.389836 0.000000 3.928214 3.872857 4.094214 2.132412 3.116398 2.147680 1.113525 2.885869 2.706848 2.979409 0.000000 3.003538 4.580734 4.441759 2.104784 3.797635 2.173434 1.102055 3.488663 2.853758 3.372172 1.790013 0.000000 3.068892 3.935607 6.257105 4.214053 4.623274 2.180060 2.829347 3.503898 1.102376 5.010403 3.049534 2.680086 0.000000 3.943663 3.055130 5.850931 4.124277 3.955630 2.166884 2.812957 2.838779 1.107288 4.613902 2.496944 3.239258 1.799379 0.000000 3.090060 2.602593 6.190668 4.650873 4.105007 2.167875 3.507985 2.728568 1.100238 4.969445 3.718493 3.847703 1.798243 1.781817 0.000000 3.932752 5.136334 2.554009 1.019515 3.275864 3.387397 2.167771 3.880769 4.678981 2.044063 2.758097 2.390505 4.872787 4.956388 5.532142 0.000000 4.321027 2.536613 2.514355 3.262283 1.025144 3.414102 3.786704 2.075769 4.589557 2.078568 4.039399 4.820790 5.519275 4.711925 4.772967 4.095954 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C5H7BrN2O2</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="-1.440799"
                                 y3="-0.960962"
                                 z3="-0.500922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.116338"
                                 y3="2.335259"
                                 z3="-1.047013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.28693"
                                 y3="-0.796753"
                                 z3="-0.478554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.509313"
                                 y3="-0.82092"
                                 z3="1.047897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.603918"
                                 y3="0.825879"
                                 z3="-0.6336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.52822"
                                 y3="0.542647"
                                 z3="0.602623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.369753"
                                 y3="-0.130301"
                                 z3="1.656194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.311207"
                                 y3="1.324154"
                                 z3="-0.432326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.627636"
                                 y3="1.410228"
                                 z3="1.212997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.21087"
                                 y3="-0.319442"
                                 z3="-0.029888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.714997"
                                 y3="0.669953"
                                 z3="2.349258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.223306"
                                 y3="-0.85069"
                                 z3="2.242578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.291254"
                                 y3="0.809917"
                                 z3="1.856791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.171075"
                                 y3="2.217557"
                                 z3="1.81786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.220525"
                                 y3="1.884766"
                                 z3="0.416868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.887042"
                                 y3="-1.667561"
                                 z3="1.472079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.158907"
                                 y3="1.263241"
                                 z3="-1.376312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 7 Br 1 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">199.96969999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H7BrN2O2/c1-5(6)2-7-4(10)8-3(5)9/h7-8H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,10,6,1,4,5,2,3/CRV:3.3,4.3,9.1,10.1/rA:17BrO1O1NNCCC3CC3HHHHHHH/rB:;;;;s1;s4s6;s2s5s6;s6;s3s4s5;s7;s7;s9;s9;s9;s4;s5;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2915872 0.7625920 0.6523695</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= 2701 NPrTT= 13582 LenC2= 2626 LenP2D= 9712.</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= 115 RedAO= T EigKep= 3.46D-03 NBF= 115</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115</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= 114 114 114 114 114 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">-467.278176658850</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-466.585912634695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.692264024155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.142508260228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.556595625533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.528778255643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.386269995415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.530512232200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001733976557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.544295400221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013783168021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.546103835932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001808435711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.546363981721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000260145789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.546396087935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032106214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.546396632268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000544333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.546396836238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000203970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.546396856944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.546396858456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.546396858585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-467.546396858581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-467.546396859</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">4.565964821941e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.124311023086e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.817054667831e+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=23267019.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       59827 IEndB=       59827 NGot=   402653184 MDV=   380345573</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   380345573 LenY=   380331907</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=   6670 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= 402652895 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=23259349.</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= 6670 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">53 vectors produced by pass 0 Test12= 5.34D-15 1.85D-09 XBig12= 1.54D+02 6.83D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 53 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 1 Test12= 5.34D-15 1.85D-09 XBig12= 7.38D+01 1.62D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 2 Test12= 5.34D-15 1.85D-09 XBig12= 3.34D-01 8.67D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 3 Test12= 5.34D-15 1.85D-09 XBig12= 1.92D-04 1.57D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 4 Test12= 5.34D-15 1.85D-09 XBig12= 3.79D-08 1.79D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 5.34D-15 1.85D-09 XBig12= 2.07D-12 1.51D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 5.34D-15 1.85D-09 XBig12= 6.33D-16 5.03D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 247 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 87.63 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">97.631 -4.602 89.033 -1.588 2.178 76.222</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">172.267 -16.748 176.593 -0.558 4.504 133.783</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">PT459.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-26T17:37:26.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="37">-18.77455 -18.75663 -14.06495 -14.05457 -10.05546 -10.04339 -10.00662 -9.98467 -9.92049 -0.99771 -0.97817 -0.89616 -0.85735 -0.78964 -0.71580 -0.67005 -0.63244 -0.61351 -0.53366 -0.51143 -0.47501 -0.47419 -0.43251 -0.41752 -0.40488 -0.39044 -0.38514 -0.37298 -0.36285 -0.34802 -0.32707 -0.26578 -0.26387 -0.25776 -0.24850 -0.24209 -0.23055</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="78">-0.11131 -0.05268 0.00192 0.01840 0.03123 0.04263 0.06349 0.07120 0.08546 0.09197 0.09830 0.11361 0.13385 0.14154 0.16056 0.16718 0.17253 0.17765 0.20373 0.21697 0.23402 0.25666 0.27027 0.27893 0.28788 0.31256 0.31771 0.33671 0.35515 0.36481 0.37777 0.38693 0.39774 0.43776 0.45179 0.45785 0.46431 0.46800 0.49516 0.50369 0.54032 0.58141 0.59277 0.63471 0.68384 0.69753 0.74808 0.76892 0.78985 0.80046 0.81777 0.83597 0.85929 0.88355 0.89231 0.92810 0.96852 1.00413 1.04112 1.07796 1.12618 1.14817 1.15955 1.20729 1.30758 1.38205 1.62344 1.66355 6.91801 22.32001 22.39349 22.49699 22.56549 22.60871 31.42524 31.44936 41.51930 41.52835</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 O O N N C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="17">0.027409 -0.203149 -0.250994 -0.328960 -0.378934 -0.232231 -0.375075 0.244698 -0.651295 0.186031 0.243449 0.264047 0.235622 0.224258 0.282534 0.349000 0.363589</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">Br O O N N C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">0.027409 -0.203149 -0.250994 0.020040 -0.015345 -0.232231 0.132421 0.244698 0.091120 0.186031</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">-4.62019649e-01 -7.61150279e-02 1.84726172e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">9.76308894e+01 -4.60216097e+00 8.90330141e+01 -1.58838274e+00 2.17834889e+00 7.62221165e+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">-13.5385 -9.4547 0.0009 0.0011 0.0012 5.6850 64.6691 135.0895 143.2861</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">64.6671 135.0888 143.2827 189.5237 216.3609 252.7403 276.2527 302.8748 363.7654 423.1197 459.9863 500.4308 540.2468 562.8861 671.0925 698.4642 716.7732 735.5319 773.5528 905.9045 922.6269 991.2386 1064.3322 1104.3799 1148.6704 1206.8699 1234.9186 1269.1048 1345.8513 1368.0906 1390.4693 1395.7851 1418.8080 1451.8059 1465.1616 1466.8760 1631.8103 1685.3528 2932.5791 2991.9633 3079.2407 3090.5868 3132.3311 3525.4870 3587.5888</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="45">11.7242 12.6709 4.6131 9.2556 1.0654 2.5506 2.9115 2.9150 9.5784 4.8923 4.9681 8.0134 1.1840 4.4459 2.1945 5.8709 4.7811 5.0784 1.9791 2.1772 2.3054 1.7469 1.9973 2.1493 3.9865 2.7089 1.9102 1.8357 3.3692 1.7117 1.8570 1.2126 1.5866 1.0637 1.0536 1.1271 8.3231 5.4104 1.0699 1.0402 1.0919 1.0943 1.1004 1.0769 1.0782</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="45">0.0289 0.1362 0.0558 0.1959 0.0294 0.0960 0.1309 0.1575 0.7468 0.5161 0.6193 1.1824 0.2036 0.8300 0.5823 1.6875 1.4472 1.6188 0.6978 1.0527 1.1562 1.0113 1.3331 1.5445 3.0991 2.3247 1.7163 1.7420 3.5956 1.8876 2.1153 1.3918 1.8818 1.3209 1.3326 1.4289 13.0579 9.0545 5.4211 5.4864 6.0999 6.1584 6.3611 7.8860 8.1764</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="45">0.3342 2.7952 0.4711 0.8657 0.0850 0.9229 4.3357 6.0390 19.5370 16.9354 29.7170 6.9003 80.5891 8.2506 31.8219 5.4311 6.7100 29.5726 125.2803 4.3985 1.1382 1.0703 55.2869 49.0413 34.3190 38.8436 83.9073 71.3594 113.7058 4.4327 70.6803 32.8093 25.5412 1.5166 15.1931 44.3086 230.5335 530.1718 36.4750 15.1386 4.8509 16.7769 3.2967 62.2860 57.5709</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="17">35 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2295">0.19 -0.04 0.00 0.04 0.21 0.17 -0.36 -0.31 -0.23 -0.10 0.09 0.08 -0.10 -0.02 -0.03 -0.06 0.09 0.03 -0.05 0.19 0.07 -0.03 0.12 0.07 -0.17 0.01 -0.07 -0.20 -0.10 -0.07 0.00 0.24 -0.02 -0.04 0.26 0.17 -0.19 -0.04 -0.14 -0.29 0.04 -0.03 -0.14 -0.03 -0.13 -0.19 0.04 0.06 -0.10 -0.09 -0.08 -0.11 -0.14 0.07 0.34 0.42 0.34 0.15 0.11 0.08 -0.04 0.00 -0.13 0.04 -0.03 -0.14 -0.02 0.01 -0.17 -0.03 0.03 -0.14 0.11 0.11 -0.01 -0.04 0.05 -0.24 0.05 0.02 -0.06 -0.02 0.05 -0.16 -0.04 0.05 -0.12 -0.03 0.10 -0.19 -0.05 0.13 -0.33 -0.04 -0.03 -0.29 -0.01 0.05 -0.05 0.12 0.08 -0.01 0.00 0.04 -0.05 0.00 0.03 0.12 0.06 0.02 0.09 0.12 0.13 0.14 -0.16 -0.25 -0.27 0.01 -0.02 0.04 0.01 0.01 0.06 -0.04 -0.06 -0.01 0.00 -0.05 0.07 0.00 -0.02 -0.01 -0.12 0.03 0.11 0.03 -0.05 0.00 0.07 -0.06 0.13 0.00 -0.01 0.01 -0.07 -0.10 0.10 0.33 0.32 0.34 -0.23 -0.35 -0.38 0.13 0.03 0.06 -0.05 0.02 -0.02 0.10 0.17 0.21 -0.32 -0.28 -0.28 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                     </property>
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                        id="a2"
                        x3="1.274822"
                        y3="-2.039912"
                        z3="0.09984"/>
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                        id="a3"
                        x3="-3.005586"
                        y3="-0.237252"
                        z3="-0.278847"/>
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                        x3="-1.251329"
                        y3="1.212694"
                        z3="0.278648"/>
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                        id="a5"
                        x3="-0.850209"
                        y3="-1.096662"
                        z3="0.045605"/>
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                        id="a6"
                        x3="1.107586"
                        y3="0.425022"
                        z3="0.123039"/>
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                        id="a7"
                        x3="0.111725"
                        y3="1.395691"
                        z3="0.782802"/>
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                        id="a8"
                        x3="0.546716"
                        y3="-1.013928"
                        z3="0.086165"/>
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                        id="a9"
                        x3="2.501322"
                        y3="0.474963"
                        z3="0.746718"/>
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                        id="a10"
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                        y3="-0.024834"
                        z3="0.000087"/>
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                        x3="0.156523"
                        y3="1.212559"
                        z3="1.880251"/>
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                        id="a12"
                        x3="0.431806"
                        y3="2.434544"
                        z3="0.601533"/>
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                        id="a13"
                        x3="2.936919"
                        y3="1.483673"
                        z3="0.657323"/>
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                        id="a14"
                        x3="2.4390"
                        y3="0.202035"
                        z3="1.818032"/>
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                        id="a15"
                        x3="3.162017"
                        y3="-0.25442"
                        z3="0.254777"/>
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                        id="a16"
                        x3="-1.886684"
                        y3="2.006746"
                        z3="0.206431"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.256132"
                        y3="-2.030981"
                        z3="-0.069261"/>
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               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">199.96969999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H7BrN2O2/c1-5(6)2-7-4(10)8-3(5)9/h7-8H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,10,6,1,4,5,2,3/CRV:3.3,4.3,9.1,10.1/rA:17BrO1O1NNCCC3CC3HHHHHHH/rB:;;;;s1;s4s6;s2s5s6;s6;s3s4s5;s7;s7;s9;s9;s9;s4;s5;/rC:;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
