<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000291524</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="3.49742"
                        y3="1.10922"
                        z3="-0.00025"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.66425"
                        y3="2.43448"
                        z3="-0.0004"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.64171"
                        y3="0.5534"
                        z3="-0.00007"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.35896"
                        y3="-1.64043"
                        z3="0.00011"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.73897"
                        y3="-0.86358"
                        z3="0.00009"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.62284"
                        y3="-1.07533"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.69556"
                        y3="1.22778"
                        z3="-0.00019"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.79452"
                        y3="0.30208"
                        z3="-0.00013"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.8101"
                        y3="1.34449"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.06058"
                        y3="-1.45034"
                        z3="0.00021"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.04541"
                        y3="0.76548"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.17193"
                        y3="-0.66272"
                        z3="0.00019"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.72961"
                        y3="-2.0682"
                        z3="0.00002"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.64373"
                        y3="2.43412"
                        z3="-0.00023"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.10847"
                        y3="-2.54325"
                        z3="0.00032"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.94682"
                        y3="1.37779"
                        z3="0.00001"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.17413"
                        y3="-1.0976"
                        z3="0.00031"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.73409"
                        y3="-1.6221"
                        z3="0.00107"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.66329"
                        y3="-2.73019"
                        z3="-0.88155"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.6621"
                        y3="-2.7316"
                        z3="0.88045"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
               </bondArray>
               <formula concise="C9H7BrN2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.0130999999999</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/C9H7BrN2O/c1-6-8(10)9(13)12-5-3-2-4-7(12)11-6/h2-5H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,11,10,9,6,5,8,7,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:20BrO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;s4;s2s3;s1s6s7;s3;s5;s9;s10s11;s6;s9;s10;s11;s12;s13;s13;s13;/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-21070.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=000291524.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000291524</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">79 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">78.9183361 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="20">3 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 2 3 3 3 4 4 5 6 6 7 9 9 10 10 11 11 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">8 7 5 7 9 5 6 10 8 13 8 11 14 12 15 12 16 17 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.8845 1.2071 1.4203 1.4977 1.411 1.345 1.3845 1.446 1.3881 1.4869 1.4369 1.3643 1.1023 1.3621 1.094 1.4338 1.0897 1.0925 1.0991 1.1044 1.1044</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="34">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">5 5 7 5 3 3 4 4 4 8 2 2 3 1 1 6 3 3 11 5 5 12 9 9 12 10 10 11 6 6 6 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">7 9 9 6 4 10 10 8 13 13 3 8 8 6 7 7 11 14 14 12 15 15 12 16 16 11 17 17 18 19 20 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">120.6884 120.1747 119.1369 120.6282 121.3553 117.8663 120.7784 121.1945 114.015 124.7905 115.2756 131.5954 113.1291 122.4646 114.531 123.0044 120.7859 115.4202 123.7939 120.7351 116.4492 122.8157 120.1756 120.6994 119.125 120.2624 121.2177 118.5199 114.1582 110.8268 110.8307 107.3925 107.3922 105.8195</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="46">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">7 7 9 9 5 5 9 9 5 5 7 7 6 6 5 5 3 3 4 4 4 4 13 13 4 4 4 8 8 8 2 2 3 3 3 3 14 14 5 5 15 15 9 9 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">5 5 5 5 7 7 7 7 9 9 9 9 5 5 6 6 10 10 10 10 8 8 8 8 13 13 13 13 13 13 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="46">4 10 4 10 2 8 2 8 11 14 11 14 3 10 8 13 12 15 12 15 1 7 1 7 18 19 20 18 19 20 1 6 1 6 12 16 12 16 11 17 11 17 10 17 10 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="46">-0.0006 179.9993 179.9998 -0.0003 179.996 -0.0002 -0.0044 179.9994 0.0006 -179.9997 -179.999 0.0007 0.0005 -179.9994 0.0003 -179.9987 -0.0003 179.9995 179.9996 -0.0005 179.9987 -0.0012 -0.0024 179.9978 -179.9355 58.656 -58.5245 0.0654 -121.343 121.4764 0.0057 -179.9944 -179.9988 0.001 -0.0004 179.9999 -180.0 0.0003 0.0006 -179.9985 -179.9993 0.0016 -0.0002 179.9989 179.9995 -0.0014</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">111</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">120</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">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 4186 NPrTT= 21394 LenC2= 3997 LenP2D= 14224.</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= 145 RedAO= T EigKep= 1.10D-03 NBF= 145</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145</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 4 out of a maximum of 111</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="54">0.00940 0.00941 0.01166 0.01252 0.01562 0.01632 0.01818 0.01888 0.01910 0.01940 0.02085 0.02102 0.02108 0.02208 0.02322 0.07173 0.07704 0.13630 0.16000 0.16000 0.16000 0.16005 0.16029 0.16139 0.19276 0.21611 0.22025 0.22612 0.24615 0.25000 0.25000 0.25039 0.25729 0.27509 0.30922 0.33195 0.33196 0.33550 0.33772 0.34141 0.34394 0.34533 0.34855 0.36856 0.37888 0.39548 0.42140 0.42901 0.47063 0.48890 0.50441 0.51159 0.55231 0.82695</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.70693625D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00058716 0.00000085</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000046 0.00000024</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="101">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="101">3.68565 2.38315 2.67933 2.80767 2.63400 2.54969 2.61093 2.71504 2.66067 2.85071 2.73399 2.61360 2.06486 2.62637 2.06408 2.71401 2.06437 2.06783 2.07599 2.08795 2.08792 2.11635 2.12582 2.04102 2.08742 2.13706 2.04190 2.10422 2.11213 1.99738 2.17367 2.07287 2.24996 1.96036 2.13547 1.99466 2.15306 2.10768 1.99022 2.18528 2.11595 2.02409 2.14314 2.08429 2.08295 2.11595 2.09073 2.09879 2.09367 1.96689 1.90699 1.90696 1.90794 1.90806 1.86418 0.00006 -3.14155 -3.14157 0.00001 -3.14149 -0.00006 0.00013 3.14156 -0.00001 -3.14159 3.14156 -0.00003 -0.00001 -3.14158 -0.00002 -3.14158 -0.00001 3.14159 3.14157 -0.00002 -3.14155 0.00001 0.00000 3.14156 -3.14033 1.01822 -1.01555 0.00130 -2.12334 2.12608 -0.00018 3.14144 -3.14159 0.00004 0.00000 -3.14159 3.14158 -0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="101">-0.00048 0.00027 0.00053 -0.00077 0.00024 -0.00017 0.00009 -0.00003 -0.00008 -0.00017 0.00009 -0.00029 0.00005 -0.00011 -0.00003 0.00002 0.00001 0.00000 0.00012 -0.00004 -0.00004 -0.00004 -0.00025 0.00029 0.00013 -0.00023 0.00012 0.00010 0.00007 -0.00005 -0.00001 -0.00023 -0.00016 0.00039 -0.00009 0.00041 -0.00033 0.00000 0.00002 -0.00002 -0.00010 0.00016 -0.00006 0.00017 -0.00012 -0.00005 0.00007 -0.00006 0.00000 0.00012 0.00007 0.00007 -0.00011 -0.00011 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="101">-0.00047 0.00094 0.00020 -0.00107 0.00011 0.00020 -0.00025 -0.00033 0.00016 0.00029 -0.00084 0.00018 0.00007 -0.00002 0.00006 -0.00055 -0.00005 -0.00003 -0.00027 -0.00008 -0.00008 -0.00045 -0.00029 0.00074 0.00010 0.00000 0.00011 -0.00010 -0.00028 -0.00012 0.00040 0.00010 -0.00086 0.00077 0.00021 -0.00008 -0.00013 0.00004 -0.00016 0.00013 0.00008 0.00045 -0.00053 0.00006 -0.00048 0.00042 0.00001 -0.00061 0.00060 -0.00054 -0.00025 -0.00025 0.00042 0.00042 0.00023 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="101">-0.00221 0.00022 0.00138 -0.00235 0.00045 -0.00035 0.00031 0.00002 -0.00021 -0.00055 0.00067 -0.00063 0.00009 -0.00007 -0.00014 0.00022 0.00007 0.00004 0.00053 -0.00009 -0.00009 0.00005 -0.00068 0.00063 0.00057 -0.00094 0.00056 0.00038 0.00035 -0.00005 -0.00030 -0.00098 -0.00039 0.00137 -0.00054 0.00194 -0.00140 -0.00005 0.00013 -0.00008 -0.00048 0.00077 -0.00029 0.00054 -0.00047 -0.00007 0.00012 -0.00010 -0.00002 0.00089 0.00050 0.00050 -0.00080 -0.00080 -0.00035 -0.00008 -0.00007 -0.00001 0.00000 -0.00046 0.00024 -0.00053 0.00017 0.00000 -0.00003 0.00007 0.00005 -0.00007 -0.00008 0.00004 0.00013 0.00000 0.00000 0.00001 0.00000 0.00016 0.00015 0.00006 0.00005 0.00004 0.00011 -0.00003 0.00013 0.00021 0.00007 0.00050 0.00051 -0.00028 -0.00028 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="101">-0.00267 0.00116 0.00158 -0.00342 0.00056 -0.00016 0.00006 -0.00031 -0.00004 -0.00026 -0.00016 -0.00045 0.00016 -0.00009 -0.00008 -0.00034 0.00002 0.00001 0.00027 -0.00017 -0.00017 -0.00040 -0.00097 0.00138 0.00067 -0.00094 0.00066 0.00027 0.00007 -0.00017 0.00009 -0.00089 -0.00125 0.00214 -0.00033 0.00187 -0.00153 -0.00001 -0.00004 0.00005 -0.00041 0.00122 -0.00082 0.00060 -0.00095 0.00035 0.00013 -0.00071 0.00058 0.00036 0.00025 0.00025 -0.00039 -0.00038 -0.00011 -0.00008 -0.00007 0.00000 0.00000 -0.00044 0.00023 -0.00051 0.00016 -0.00001 -0.00003 0.00006 0.00004 -0.00007 -0.00007 0.00003 0.00012 0.00000 0.00000 0.00001 0.00000 0.00016 0.00015 0.00006 0.00005 0.00005 0.00013 -0.00001 0.00014 0.00022 0.00008 0.00048 0.00049 -0.00027 -0.00027 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="101">3.68297 2.38431 2.68090 2.80425 2.63456 2.54954 2.61099 2.71473 2.66063 2.85045 2.73382 2.61315 2.06502 2.62628 2.06400 2.71367 2.06439 2.06783 2.07626 2.08778 2.08775 2.11594 2.12485 2.04239 2.08809 2.13612 2.04257 2.10450 2.11220 1.99722 2.17377 2.07198 2.24871 1.96250 2.13513 1.99653 2.15152 2.10767 1.99019 2.18533 2.11555 2.02531 2.14233 2.08489 2.08200 2.11630 2.09086 2.09808 2.09425 1.96725 1.90723 1.90721 1.90755 1.90769 1.86406 -0.00002 3.14156 -3.14157 0.00001 3.14125 0.00016 -0.00038 -3.14147 -0.00001 3.14157 -3.14156 0.00002 -0.00008 3.14153 0.00001 -3.14146 0.00000 3.14159 3.14158 -0.00002 -3.14140 0.00015 0.00007 -3.14157 -3.14027 1.01835 -1.01556 0.00144 -2.12312 2.12615 0.00030 -3.14126 3.14132 -0.00023 0.00000 3.14159 -3.14158 0.00001 -0.00001 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00001</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">0.000767 0.000152 0.002195 0.000587</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">-4.900191e-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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 2 3 3 3 4 4 5 6 6 7 9 9 10 10 11 11 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">8 7 5 7 9 5 6 10 8 13 8 11 14 12 15 12 16 17 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.9504 1.2611 1.4178 1.4858 1.3939 1.3492 1.3816 1.4367 1.408 1.5085 1.4468 1.3831 1.0927 1.3898 1.0923 1.4362 1.0924 1.0942 1.0986 1.1049 1.1049</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =   -0.0005|-DE/DX =    0.0003|-DE/DX =    0.0005|-DE/DX =   -0.0008|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">5 5 7 5 3 3 4 4 4 8 2 2 3 1 1 6 3 3 11 5 5 12 9 9 12 10 10 11 6 6 6 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">7 9 9 6 4 10 10 8 13 13 3 8 8 6 7 7 11 14 14 12 15 15 12 16 16 11 17 17 18 19 20 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">121.2578 121.8005 116.9417 119.6004 122.4445 116.9923 120.5631 121.016 114.4417 124.5424 118.7666 128.9131 112.3203 122.3532 114.2858 123.361 120.7612 114.0315 125.2074 121.2351 115.9718 122.7931 119.4208 119.3442 121.235 119.7901 120.2516 119.9583 112.6945 109.2623 109.2609 109.3168 109.324 106.8095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0004|-DE/DX =   -0.0001|-DE/DX =    0.0004|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0002|-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 =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">7 7 9 9 5 5 9 9 5 5 7 7 6 6 5 5 3 3 4 4 4 4 13 13 4 4 4 8 8 8 2 2 3 3 3 3 14 14 5 5 15 15 9 9 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">5 5 5 5 7 7 7 7 9 9 9 9 5 5 6 6 10 10 10 10 8 8 8 8 13 13 13 13 13 13 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="45">4 10 4 10 2 8 2 8 11 14 11 14 3 10 8 13 12 15 12 15 1 7 1 7 18 19 20 18 19 20 1 6 1 6 12 16 12 16 11 17 11 17 10 17 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="45">0.0032 180.0022 -179.9985 0.0005 180.0056 -0.0037 0.0072 -180.0021 -0.0004 180.0002 -180.002 -0.0014 -0.0005 180.0005 -0.0013 -179.9993 -0.0003 179.9999 179.9988 -0.0011 -179.9977 0.0004 0.0002 -180.0018 -179.9276 58.3398 -58.1868 0.0745 -121.6582 121.8152 -0.0103 -180.0085 180.0002 0.002 0.0 180.0002 -180.0006 -0.0005 -0.0001 180.0 179.9997 -0.0002 0.0003 -179.9998 -179.9999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.497417"
                                 y3="1.109217"
                                 z3="-0.000248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.664249"
                                 y3="2.434476"
                                 z3="-0.000396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.641709"
                                 y3="0.553395"
                                 z3="-0.00007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.358956"
                                 y3="-1.640428"
                                 z3="0.000114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.738966"
                                 y3="-0.86358"
                                 z3="0.000085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.622844"
                                 y3="-1.075329"
                                 z3="0.000004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.69556"
                                 y3="1.227783"
                                 z3="-0.000193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.79452"
                                 y3="0.302078"
                                 z3="-0.000132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.810096"
                                 y3="1.344487"
                                 z3="-0.000101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.060578"
                                 y3="-1.450337"
                                 z3="0.000213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.045409"
                                 y3="0.765483"
                                 z3="0.000029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.171934"
                                 y3="-0.662723"
                                 z3="0.000192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.729611"
                                 y3="-2.068202"
                                 z3="0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.64373"
                                 y3="2.434118"
                                 z3="-0.000229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.108475"
                                 y3="-2.543245"
                                 z3="0.000323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.946816"
                                 y3="1.377794"
                                 z3="0.000006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.174131"
                                 y3="-1.097602"
                                 z3="0.000312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.734094"
                                 y3="-1.622095"
                                 z3="0.001065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.663294"
                                 y3="-2.730192"
                                 z3="-0.881551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.662097"
                                 y3="-2.731596"
                                 z3="0.880454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="C9H7BrN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.0130999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H7BrN2O/c1-6-8(10)9(13)12-5-3-2-4-7(12)11-6/h2-5H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,11,10,9,6,5,8,7,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:20BrO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;s4;s2s3;s1s6s7;s3;s5;s9;s10s11;s6;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3691941 0.3751141 0.2949834</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">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  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">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  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">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>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  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="145">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="145">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="145">1.21277 0.80044 1.00614 1.30941 1.35338 0.22220 0.44912 0.53661 0.01714 0.02016 0.02088 1.13241 0.85923 0.96995 0.84427 1.30318 1.07083 1.04629 0.42396 0.18778 0.36837 1.15935 0.83082 0.84082 0.74310 0.98992 0.98622 1.07149 0.16826 0.07249 0.41775 1.15968 0.83033 0.88013 0.75108 0.90942 1.13409 0.90974 -0.14922 0.30987 0.30520 1.17442 0.81410 0.78041 0.29383 0.94638 0.80923 0.79773 -0.01585 0.07691 0.19209 1.17445 0.81395 0.77582 0.31569 0.88592 0.92181 0.74145 -0.08139 -0.02021 0.18492 1.17444 0.81392 0.79143 0.13051 0.84815 0.88970 0.79397 -0.03184 0.05185 0.14700 1.17431 0.81392 0.72247 0.80633 0.80020 0.91552 0.89364 0.00156 0.10385 0.32530 1.17440 0.81414 0.76632 0.46967 0.86121 0.95423 0.76707 -0.00782 0.11394 0.20255 1.17436 0.81406 0.75765 0.52801 0.90217 0.96388 0.76180 0.00197 0.17565 0.21789 1.17432 0.81416 0.75007 0.54032 0.94260 0.92019 0.77849 0.08268 -0.01202 0.24004 1.17441 0.81412 0.76084 0.50772 0.95910 0.91980 0.73568 0.10697 -0.05174 0.23136 1.17415 0.81426 0.72489 0.72593 0.90979 0.90975 0.93351 0.16526 0.19238 0.22621 0.49923 0.20832 0.50840 0.21844 0.51292 0.24617 0.51458 0.23542 0.50773 0.25419 0.50402 0.24261 0.50402 0.24262</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.7890 -2.2568 0.0003</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4102</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-69.4730 -89.7471 -86.1218</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.7664 -0.0005 0.0014</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.3077 -7.9664 -4.3412 -6.7664 -0.0005 0.0014</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-137.6121 -40.7356 0.0111 -49.3029 -18.2723 0.0086 -28.0572 -7.4658 0.0097 0.0055</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2474.8636 -1073.8841 -102.5606 -69.6598 0.0579 -106.2456 0.0493 0.0611 0.0581 -565.7205 -508.1119 -188.5610 0.0133 0.0199 -27.9955</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="3.52165"
                                 y3="1.155797"
                                 z3="-0.000425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.675019"
                                 y3="2.489686"
                                 z3="-0.000294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.657257"
                                 y3="0.53359"
                                 z3="-0.000073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.353823"
                                 y3="-1.671181"
                                 z3="0.000132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.740406"
                                 y3="-0.881807"
                                 z3="0.000085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.610135"
                                 y3="-1.096181"
                                 z3="0.000012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.655854"
                                 y3="1.228723"
                                 z3="-0.000267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.767639"
                                 y3="0.302948"
                                 z3="-0.000184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.796762"
                                 y3="1.336308"
                                 z3="-0.000089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.056676"
                                 y3="-1.457701"
                                 z3="0.000217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.059499"
                                 y3="0.772086"
                                 z3="0.000042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.193271"
                                 y3="-0.657862"
                                 z3="0.000196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.749236"
                                 y3="-2.085176"
                                 z3="0.000064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.585816"
                                 y3="2.40843"
                                 z3="-0.000221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.1013"
                                 y3="-2.549054"
                                 z3="0.000335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.936744"
                                 y3="1.4231"
                                 z3="0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.188092"
                                 y3="-1.113616"
                                 z3="0.000297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.733746"
                                 y3="-1.59774"
                                 z3="0.001248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.665506"
                                 y3="-2.737635"
                                 z3="-0.887675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.664015"
                                 y3="-2.739213"
                                 z3="0.886478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="C9H7BrN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.0130999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H7BrN2O/c1-6-8(10)9(13)12-5-3-2-4-7(12)11-6/h2-5H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,11,10,9,6,5,8,7,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:20BrO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;s4;s2s3;s1s6s7;s3;s5;s9;s10s11;s6;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 3.143655 0.000000 4.224974 2.366700 0.000000 4.245813 4.173245 2.425552 0.000000 4.724082 3.656555 1.417838 1.349240 0.000000 2.953861 3.705790 2.792351 1.381645 2.360297 0.000000 2.866724 1.261108 1.485756 2.915590 2.530589 2.513132 0.000000 1.950360 2.444512 2.435840 2.428180 2.773794 1.407966 1.446764 0.000000 5.321474 2.727633 1.393853 3.697297 2.456812 4.186162 2.454974 3.711171 0.000000 6.160201 4.800418 2.433847 2.419934 1.436739 3.684589 3.817681 4.210138 2.806072 0.000000 6.592325 4.110568 2.414051 4.197656 2.848430 5.029503 3.743309 4.849881 1.383058 2.444914 0.000000 6.955539 4.987056 2.801950 3.688997 2.463067 4.823364 4.286603 5.053097 2.434533 1.389817 1.436192 0.000000 3.331745 5.023120 4.296759 2.430925 3.691301 1.508530 3.919716 2.581989 5.689697 4.846701 6.473434 6.111515 0.000000 5.258830 2.262295 2.092187 4.517237 3.397113 4.743037 2.533138 3.959636 1.092678 3.894699 2.202127 3.462089 6.243811 0.000000 6.733757 5.752986 3.404108 2.607353 2.152148 3.985673 4.676911 4.806516 3.897279 1.092265 3.456605 2.183806 4.872667 4.984212 0.000000 7.463182 4.733494 3.397979 5.289947 3.940707 6.092179 4.596710 5.813323 2.141741 3.440010 1.092419 2.209786 7.550519 2.549067 4.375712 0.000000 8.036812 6.052572 3.896162 4.576010 3.455469 5.798253 5.380554 6.121877 3.423534 2.159011 2.197634 1.094248 7.005030 4.379116 2.532821 2.549138 0.000000 2.761694 5.105180 4.880931 3.380721 4.531071 2.182038 4.178794 2.734629 6.260604 5.792115 7.194738 6.990489 1.098569 6.659365 5.912086 8.243901 7.936617 0.000000 4.083994 5.663423 4.746526 2.696183 3.979001 2.143867 4.534114 3.292256 6.107099 4.972482 6.773615 6.280051 1.104896 6.733743 4.852480 7.854262 7.099136 1.797409 0.000000 4.085735 5.664260 4.746373 2.695048 3.978157 2.143837 4.534704 3.293084 6.106914 4.971182 6.773005 6.278958 1.104878 6.733908 4.850735 7.853704 7.097833 1.797475 1.774154 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3338553 0.3704863 0.2904794</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= 143 143 143 143 143 MxSgAt= 20 MxSgA2= 20.</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 4186 NPrTT= 21394 LenC2= 3993 LenP2D= 14195.</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= 145 RedAO= T EigKep= 1.13D-03 NBF= 145</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145</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= 143 143 143 143 143 MxSgAt= 20 MxSgA2= 20.</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">-544.316347134473</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.117921665142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.198425469332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.491318193577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.373396528436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.543182838007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051864644430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.558740895380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015558057373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.568831451217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010090555837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.569982422098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001150970881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.570057432527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075010430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.570065616151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008183623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.570066217353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000601203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.570066300381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.570066313612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.570066315180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.570066315373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.570066315387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.570066315385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-544.570066315</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.335807369044e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.695960690919e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.014525153773e+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=57665805.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       83405 IEndB=       83405 NGot=   402653184 MDV=   346543375</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   346543375 LenY=   346521909</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=  10585 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.49071527e+00 -8.87887617e-01 1.28336039e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="20">35 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022690941 0.011811688 -0.000003685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010846671 0.080468939 -0.000008815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011193387 -0.011004902 0.000004335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000574016 -0.005443802 -0.000000050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002179349 0.001328574 -0.000002115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013536362 -0.009203967 0.000011492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024404989 -0.060494779 0.000001802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009805508 0.000198177 0.000002358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023820329 0.012007939 -0.000002048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021992522 -0.012610299 0.000000023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013954025 -0.005375589 0.000000946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019485724 0.010015208 0.000001102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014291997 -0.010767009 0.000011202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002171807 -0.007248581 0.000000467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001498647 0.001133871 0.000000350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000167588 0.003742905 -0.000000191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000659240 -0.002037419 -0.000000762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000580419 0.002723630 -0.000003714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002726365 0.000374620 -0.000939296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002739815 0.000380797 0.000926599</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.080468939</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015616099</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">-544.578923776792</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.578932372095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008595304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.578894573703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000037798392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.578965790006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071216303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.578968809347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003019341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.578968931144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000121797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.578968972225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.578968974642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.578968974789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.578968974811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.578968974827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-544.578968975</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.331924862764e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.686861926015e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.970923900280e+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=57665805.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       83405 IEndB=       83405 NGot=   402653184 MDV=   346543375</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   346543375 LenY=   346521909</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=  10585 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="145">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145</array>
                     <array dataType="xsd:string" dictRef="x:label" size="145">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="145">-18.754296 -14.101247 -14.012614 -10.025705 -10.011513 -9.978031 -9.977762 -9.967978 -9.953119 -9.947190 -9.945365 -9.899996 -0.981397 -0.931929 -0.869054 -0.785706 -0.770189 -0.734258 -0.696841 -0.671483 -0.614235 -0.609943 -0.582435 -0.514726 -0.509483 -0.482086 -0.456112 -0.441030 -0.432728 -0.401278 -0.388681 -0.388018 -0.377386 -0.357717 -0.357065 -0.355067 -0.347442 -0.326516 -0.299540 -0.278393 -0.257757 -0.247954 -0.233449 -0.230590 -0.202184 -0.105798 -0.092910 -0.049176 -0.042841 0.017936 0.048974 0.054113 0.056031 0.074441 0.079129 0.092026 0.104909 0.111530 0.123054 0.140935 0.142623 0.149253 0.175019 0.177627 0.180597 0.202364 0.203792 0.222197 0.224579 0.239770 0.243384 0.262367 0.263481 0.276555 0.278876 0.294948 0.297596 0.317389 0.324236 0.328910 0.338529 0.342138 0.347140 0.355746 0.372479 0.389452 0.398236 0.401373 0.408172 0.425970 0.435305 0.456917 0.465553 0.468829 0.482917 0.496292 0.509255 0.517508 0.542114 0.559673 0.574797 0.592703 0.594311 0.622428 0.646932 0.688929 0.707000 0.740787 0.789031 0.804459 0.819966 0.851679 0.862821 0.890928 0.911239 0.945550 0.953494 0.975680 0.977281 0.998716 1.060495 1.073220 1.078469 1.109539 1.133463 1.178861 1.256359 1.304927 1.344937 1.425288 1.484195 1.719179 8.131401 22.277209 22.371001 22.444976 22.520093 22.543192 22.613636 22.631910 22.693317 22.697582 31.443441 31.549364 41.562429</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="145">29.117023 22.044246 22.044710 15.956312 15.955730 15.955072 15.956383 15.955215 15.955767 15.955018 15.954137 15.954864 2.207899 2.239199 1.947725 1.570578 1.178854 1.542871 1.505850 1.502396 1.646776 1.612294 1.665715 1.453146 1.619837 1.424564 1.265671 1.173252 1.300605 1.434816 1.345629 1.010693 1.852115 1.325245 1.470546 1.414292 1.468031 1.219271 1.224384 1.332456 1.008369 1.142561 1.929035 2.179355 1.577732 1.580771 1.667325 1.513361 1.920251 1.788344 0.591975 0.284289 0.386051 2.002983 1.477627 1.619668 1.457395 1.352437 1.516487 1.161547 1.734336 1.468487 1.000732 1.251666 1.282375 1.343866 1.984295 1.592757 1.259836 1.847678 1.479351 1.371179 1.290979 1.272388 1.544534 1.901068 1.312117 1.832142 1.803297 1.609642 1.831169 1.438791 2.190575 1.413985 1.779746 1.825739 2.116569 1.492778 1.986223 2.289727 1.413665 2.667634 1.108999 1.461033 2.633664 2.108939 2.370641 2.932555 2.555832 2.004733 1.737808 2.107054 3.332508 2.268525 1.985933 2.269395 2.012739 2.111435 2.586992 2.301843 2.832621 2.707461 2.931805 2.854474 2.779017 2.867963 2.880531 2.747432 2.789960 2.873102 2.525043 2.768986 2.977746 2.641791 2.781787 2.700056 2.764188 2.788381 3.347638 3.400703 4.182701 5.213990 3.565696 57.404730 57.410104 57.405454 57.398369 57.404950 57.398039 57.390744 57.381009 57.378178 80.074594 80.068588 105.842469</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.331924862764D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT519.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-11T02:18:45.000+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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Br O N N C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.051766 -0.206283 -0.280225 -0.040306 0.130745 0.287606 0.390868 -0.557096 -0.115713 -0.297435 -0.230860 -0.158261 -0.776125 0.292449 0.273158 0.240908 0.249996 0.238075 0.253371 0.253363</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="40">-9.97803 -9.97776 -9.96798 -9.95312 -9.94719 -9.94537 -9.90000 -0.98140 -0.93193 -0.86905 -0.78571 -0.77019 -0.73426 -0.69684 -0.67148 -0.61423 -0.60994 -0.58243 -0.51473 -0.50948 -0.48209 -0.45611 -0.44103 -0.43273 -0.40128 -0.38868 -0.38802 -0.37739 -0.35772 -0.35706 -0.35507 -0.34744 -0.32652 -0.29954 -0.27839 -0.25776 -0.24795 -0.23345 -0.23059 -0.20218</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="100">-0.10580 -0.09291 -0.04918 -0.04284 0.01794 0.04897 0.05411 0.05603 0.07444 0.07913 0.09203 0.10491 0.11153 0.12305 0.14094 0.14262 0.14925 0.17502 0.17763 0.18060 0.20236 0.20379 0.22220 0.22458 0.23977 0.24338 0.26237 0.26348 0.27655 0.27888 0.29495 0.29760 0.31739 0.32424 0.32891 0.33853 0.34214 0.34714 0.35575 0.37248 0.38945 0.39824 0.40137 0.40817 0.42597 0.43530 0.45692 0.46555 0.46883 0.48292 0.49629 0.50926 0.51751 0.54211 0.55967 0.57480 0.59270 0.59431 0.62243 0.64693 0.68893 0.70700 0.74079 0.78903 0.80446 0.81997 0.85168 0.86282 0.89093 0.91124 0.94555 0.95349 0.97568 0.97728 0.99872 1.06050 1.07322 1.07847 1.10954 1.13346 1.17886 1.25636 1.30493 1.34494 1.42529 1.48419 1.71918 8.13140 22.27721 22.37100 22.44498 22.52009 22.54319 22.61364 22.63191 22.69332 22.69758 31.44344 31.54936 41.56243</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="145">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="145">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="145">-18.75430 -14.10125 -14.01261 -10.02571 -10.01151 -9.97803 -9.97776 -9.96798 -9.95312 -9.94719 -9.94537 -9.90000 -0.98140 -0.93193 -0.86905 -0.78571 -0.77019 -0.73426 -0.69684 -0.67148 -0.61423 -0.60994 -0.58243 -0.51473 -0.50948 -0.48209 -0.45611 -0.44103 -0.43273 -0.40128 -0.38868 -0.38802 -0.37739 -0.35772 -0.35706 -0.35507 -0.34744 -0.32652 -0.29954 -0.27839 -0.25776 -0.24795 -0.23345 -0.23059 -0.20218 -0.10580 -0.09291 -0.04918 -0.04284 0.01794 0.04897 0.05411 0.05603 0.07444 0.07913 0.09203 0.10491 0.11153 0.12305 0.14094 0.14262 0.14925 0.17502 0.17763 0.18060 0.20236 0.20379 0.22220 0.22458 0.23977 0.24338 0.26237 0.26348 0.27655 0.27888 0.29495 0.29760 0.31739 0.32424 0.32891 0.33853 0.34214 0.34714 0.35575 0.37248 0.38945 0.39824 0.40137 0.40817 0.42597 0.43530 0.45692 0.46555 0.46883 0.48292 0.49629 0.50926 0.51751 0.54211 0.55967 0.57480 0.59270 0.59431 0.62243 0.64693 0.68893 0.70700 0.74079 0.78903 0.80446 0.81997 0.85168 0.86282 0.89093 0.91124 0.94555 0.95349 0.97568 0.97728 0.99872 1.06050 1.07322 1.07847 1.10954 1.13346 1.17886 1.25636 1.30493 1.34494 1.42529 1.48419 1.71918 8.13140 22.27721 22.37100 22.44498 22.52009 22.54319 22.61364 22.63191 22.69332 22.69758 31.44344 31.54936 41.56243</array>
                        <matrix cols="145"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="145">0.00007 -0.00005 0.00001 -0.00026 -0.00002 0.00001 -0.00016 0.00045 -0.00007 -0.00009 -0.00008 0.00000 0.01526 0.00668 0.03626 -0.19865 0.36601 0.22781 0.30739 0.07508 0.13636 -0.10147 -0.00645 0.01638 0.10345 0.00535 0.04056 0.00000 0.00288 -0.09236 -0.08641 0.00010 -0.04033 -0.00001 -0.02346 0.02454 -0.04644 0.00000 0.00000 0.00000 0.00530 0.00000 0.00852 -0.00821 0.00000 0.00000 0.00001 -0.20160 0.00000 0.00000 0.01237 0.00000 0.01160 0.00003 0.01516 -0.01648 -0.00030 0.00981 -0.03987 -0.05589 0.02131 0.03112 0.00052 -0.03701 0.00356 -0.05561 0.05009 0.01293 0.00009 0.08163 0.00967 0.01950 0.00012 0.00016 0.12275 -0.06495 0.00004 -0.03839 -0.03925 -0.08178 -0.01813 0.00009 -0.06012 -0.00005 -0.08016 0.07141 -0.07544 -0.00009 -0.04598 -0.00500 -0.00002 -0.00814 0.00001 0.00002 -0.01925 0.01360 -0.01541 -0.00242 -0.02019 0.03967 -0.02939 0.00003 -0.01331 -0.01714 -0.05692 -0.00008 -0.07792 0.04967 0.00003 0.07391 0.00184 0.02496 0.00731 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                           <scalar dataType="xsd:string" dictRef="x:label">3   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">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   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">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  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">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  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="145">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="145">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="145">1.21463 0.79134 0.99888 1.29999 1.35268 0.23777 0.45807 0.54629 0.01689 0.02064 0.02186 1.13253 0.85915 0.97402 0.86896 1.30036 1.02749 1.04792 0.43862 0.20928 0.38540 1.15932 0.83085 0.84112 0.72833 0.99748 0.99112 1.07155 0.15704 0.06394 0.41310 1.15971 0.83030 0.88306 0.75530 0.90978 1.12664 0.90929 -0.14581 0.30377 0.30429 1.17441 0.81410 0.78077 0.28164 0.94896 0.80588 0.80375 -0.02089 0.08512 0.19111 1.17449 0.81396 0.77540 0.34658 0.88422 0.91252 0.73552 -0.08646 -0.00725 0.19403 1.17449 0.81399 0.78849 0.16628 0.83943 0.87654 0.78670 -0.04055 0.03509 0.16469 1.17441 0.81393 0.72347 0.81631 0.78022 0.89996 0.87884 0.03375 0.09494 0.31450 1.17440 0.81414 0.76871 0.46820 0.86559 0.95673 0.76171 -0.00805 0.11406 0.20122 1.17438 0.81408 0.75774 0.53699 0.89805 0.96277 0.75795 0.00172 0.17522 0.22197 1.17435 0.81417 0.75030 0.55062 0.93617 0.91866 0.77315 0.08720 -0.01454 0.24091 1.17444 0.81414 0.76112 0.51911 0.95248 0.91521 0.72995 0.10976 -0.04742 0.23395 1.17417 0.81426 0.72568 0.72762 0.90310 0.90549 0.93287 0.16289 0.19071 0.21907 0.50178 0.19960 0.50884 0.21792 0.51123 0.24693 0.51310 0.23635 0.50744 0.25342 0.50400 0.24596 0.50400 0.24597</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Br O N N C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.040959 -0.243724 -0.253857 -0.036319 0.135142 0.256989 0.394846 -0.530334 -0.116714 -0.300878 -0.231004 -0.162722 -0.755854 0.298622 0.273241 0.241845 0.250551 0.239136 0.250044 0.250031</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.64128994e+00 -1.03298654e+00 5.14632750e-05</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">-4.1717 -2.6256 0.0001</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9292</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-69.8486 -90.6091 -86.4591</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.0909 -0.0007 0.0010</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.4570 -8.3034 -4.1535 -7.0909 -0.0007 0.0010</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-140.4613 -45.0418 0.0179 -50.9711 -18.7539 0.0098 -28.4281 -8.4277 0.0106 0.0056</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2495.3284 -1110.6345 -103.4446 -73.3893 0.0802 -114.5000 0.0556 0.0899 0.0695 -573.7502 -513.0617 -193.7865 0.0177 0.0250 -31.5668</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">-544.578969</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.653E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.564E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.2614566,-6.1734095,-3.0880471,-5.2718856,-0.0005254,0.0007573</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H7Br1N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.6412899 -1.0329865 0.0000515</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="3.52164956"
                        y3="1.15579667"
                        z3="-0.00042457">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000374846 -0.000332082 -0.000000456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000029390 0.000271651 -0.000009270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.001066114 0.001201193 -0.000006064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000120083 0.000214089 0.000000764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000279190 -0.000685937 -0.000001147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000107757 0.000014129 0.000001634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000863270 -0.001230950 0.000022101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000856321 0.000545181 -0.000007618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000605789 -0.000099470 -0.000000296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000048563 -0.000110141 0.000000051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000349845 0.000003933 0.000000146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000067922 0.000005407 0.000000100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000449863 0.000152534 0.000000610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000010165 0.000051163 0.000000469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000105544 0.000035284 -0.000000045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000014156 0.000034020 0.000000024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000008137 -0.000029950 0.000000043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000158675 -0.000043686 0.000000452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000080936 0.000002092 0.000037232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000079715 0.000001539 -0.000038730</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.67501917"
                        y3="2.48968552"
                        z3="-0.00029414"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.65725744"
                        y3="0.53359042"
                        z3="-0.00007335"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.35382309"
                        y3="-1.67118102"
                        z3="0.00013166"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.74040633"
                        y3="-0.88180711"
                        z3="0.00008472"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.61013482"
                        y3="-1.09618092"
                        z3="0.0000123"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.65585364"
                        y3="1.22872319"
                        z3="-0.00026723"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.76763872"
                        y3="0.30294772"
                        z3="-0.00018425"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.79676229"
                        y3="1.33630811"
                        z3="-0.0000893"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.0566757"
                        y3="-1.45770066"
                        z3="0.00021657"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.05949864"
                        y3="0.77208612"
                        z3="0.0000421"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.19327149"
                        y3="-0.657862"
                        z3="0.00019596"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.74923612"
                        y3="-2.08517582"
                        z3="0.00006433"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.58581568"
                        y3="2.40843039"
                        z3="-0.00022106"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.1012999"
                        y3="-2.54905384"
                        z3="0.0003349"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.93674434"
                        y3="1.42309964"
                        z3="0.00002392"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.18809154"
                        y3="-1.11361635"
                        z3="0.0002974"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.73374595"
                        y3="-1.59774045"
                        z3="0.00124823"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.66550567"
                        y3="-2.73763487"
                        z3="-0.88767483"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.66401462"
                        y3="-2.73921274"
                        z3="0.88647765"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.0130999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H7BrN2O/c1-6-8(10)9(13)12-5-3-2-4-7(12)11-6/h2-5H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,11,10,9,6,5,8,7,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:20BrO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;s4;s2s3;s1s6s7;s3;s5;s9;s10s11;s6;s9;s10;s11;s12;s13;s13;s13;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000291524</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">54</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H7BrN2O)]</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="3.52165"
                        y3="1.1558"
                        z3="-0.00043"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.67502"
                        y3="2.48969"
                        z3="-0.00029"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.65726"
                        y3="0.53359"
                        z3="-0.00007"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.35382"
                        y3="-1.67118"
                        z3="0.00013"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.74041"
                        y3="-0.88181"
                        z3="0.00009"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.61014"
                        y3="-1.09618"
                        z3="0.00001"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.65585"
                        y3="1.22872"
                        z3="-0.00027"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.76764"
                        y3="0.30295"
                        z3="-0.00018"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.79676"
                        y3="1.33631"
                        z3="-0.00009"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.05668"
                        y3="-1.4577"
                        z3="0.00022"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.0595"
                        y3="0.77209"
                        z3="0.00004"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.19327"
                        y3="-0.65786"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.74924"
                        y3="-2.08518"
                        z3="0.00006"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.58582"
                        y3="2.40843"
                        z3="-0.00022"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.1013"
                        y3="-2.54905"
                        z3="0.00034"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.93674"
                        y3="1.4231"
                        z3="0.00002"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.18809"
                        y3="-1.11362"
                        z3="0.0003"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.73375"
                        y3="-1.59774"
                        z3="0.00125"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.66551"
                        y3="-2.73764"
                        z3="-0.88768"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.66402"
                        y3="-2.73921"
                        z3="0.88648"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
               </bondArray>
               <formula concise="C9H7BrN2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.0130999999999</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/C9H7BrN2O/c1-6-8(10)9(13)12-5-3-2-4-7(12)11-6/h2-5H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,11,10,9,6,5,8,7,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:20BrO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;s4;s2s3;s1s6s7;s3;s5;s9;s10s11;s6;s9;s10;s11;s12;s13;s13;s13;/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-21429.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=000291524-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">000291524</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">79 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">78.9183361 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="20">3 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.001345 0.000377 0.005791 0.001548</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">-8.664506e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">711.9980458697</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">145</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">335</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">145</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">45</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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="3.52165"
                                 y3="1.155797"
                                 z3="-0.000425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.675019"
                                 y3="2.489686"
                                 z3="-0.000294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.657257"
                                 y3="0.53359"
                                 z3="-0.000073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.353823"
                                 y3="-1.671181"
                                 z3="0.000132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.740406"
                                 y3="-0.881807"
                                 z3="0.000085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.610135"
                                 y3="-1.096181"
                                 z3="0.000012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.655854"
                                 y3="1.228723"
                                 z3="-0.000267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.767639"
                                 y3="0.302948"
                                 z3="-0.000184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.796762"
                                 y3="1.336308"
                                 z3="-0.000089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.056676"
                                 y3="-1.457701"
                                 z3="0.000217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.059499"
                                 y3="0.772086"
                                 z3="0.000042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.193271"
                                 y3="-0.657862"
                                 z3="0.000196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.749236"
                                 y3="-2.085176"
                                 z3="0.000064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.585816"
                                 y3="2.40843"
                                 z3="-0.000221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.1013"
                                 y3="-2.549054"
                                 z3="0.000335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.936744"
                                 y3="1.4231"
                                 z3="0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.188092"
                                 y3="-1.113616"
                                 z3="0.000297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.733746"
                                 y3="-1.59774"
                                 z3="0.001248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.665506"
                                 y3="-2.737635"
                                 z3="-0.887675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.664015"
                                 y3="-2.739213"
                                 z3="0.886478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="C9H7BrN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.0130999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H7BrN2O/c1-6-8(10)9(13)12-5-3-2-4-7(12)11-6/h2-5H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,11,10,9,6,5,8,7,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:20BrO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;s4;s2s3;s1s6s7;s3;s5;s9;s10s11;s6;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 3.143655 0.000000 4.224974 2.366700 0.000000 4.245814 4.173246 2.425551 0.000000 4.724082 3.656555 1.417837 1.349240 0.000000 2.953861 3.705791 2.792350 1.381646 2.360296 0.000000 2.866724 1.261109 1.485756 2.915590 2.530589 2.513132 0.000000 1.950360 2.444513 2.435840 2.428181 2.773794 1.407966 1.446764 0.000000 5.321474 2.727633 1.393854 3.697297 2.456811 4.186162 2.454975 3.711171 0.000000 6.160202 4.800419 2.433847 2.419934 1.436740 3.684589 3.817682 4.210139 2.806072 0.000000 6.592326 4.110569 2.414052 4.197657 2.848430 5.029503 3.743309 4.849882 1.383059 2.444914 0.000000 6.955539 4.987056 2.801950 3.688996 2.463067 4.823363 4.286603 5.053096 2.434533 1.389817 1.436192 0.000000 3.331746 5.023120 4.296758 2.430925 3.691300 1.508530 3.919716 2.581989 5.689697 4.846701 6.473434 6.111515 0.000000 5.258831 2.262295 2.092187 4.517236 3.397113 4.743037 2.533139 3.959636 1.092677 3.894699 2.202127 3.462089 6.243811 0.000000 6.733757 5.752986 3.404108 2.607353 2.152149 3.985673 4.676911 4.806517 3.897279 1.092265 3.456605 2.183806 4.872667 4.984212 0.000000 7.463182 4.733494 3.397979 5.289947 3.940707 6.092179 4.596710 5.813323 2.141741 3.440010 1.092418 2.209786 7.550518 2.549066 4.375713 0.000000 8.036813 6.052573 3.896163 4.576010 3.455470 5.798253 5.380554 6.121878 3.423534 2.159011 2.197634 1.094249 7.005030 4.379115 2.532821 2.549138 0.000000 2.761694 5.105180 4.880930 3.380721 4.531070 2.182037 4.178793 2.734629 6.260604 5.792115 7.194738 6.990489 1.098570 6.659365 5.912086 8.243900 7.936617 0.000000 4.083994 5.663424 4.746525 2.696183 3.979001 2.143867 4.534114 3.292256 6.107099 4.972483 6.773615 6.280051 1.104895 6.733743 4.852480 7.854262 7.099136 1.797410 0.000000 4.085736 5.664261 4.746373 2.695049 3.978157 2.143837 4.534704 3.293084 6.106914 4.971182 6.773005 6.278958 1.104879 6.733909 4.850736 7.853704 7.097834 1.797475 1.774154 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H7BrN2O</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="2.786215"
                                 y3="-0.4734"
                                 z3="0.00029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.180564"
                                 y3="-2.232137"
                                 z3="0.000159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.438633"
                                 y3="-0.506023"
                                 z3="-0.000062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.78128"
                                 y3="1.828754"
                                 z3="-0.000267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.740026"
                                 y3="0.87941"
                                 z3="-0.00022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.548937"
                                 y3="1.455299"
                                 z3="-0.000147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.033695"
                                 y3="-0.989362"
                                 z3="0.000132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.921267"
                                 y3="0.097456"
                                 z3="0.000049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.440042"
                                 y3="-1.475563"
                                 z3="-0.000046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.129615"
                                 y3="1.244461"
                                 z3="-0.000352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.774937"
                                 y3="-1.113751"
                                 z3="-0.000177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.128595"
                                 y3="0.278216"
                                 z3="-0.000331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.521092"
                                 y3="2.608806"
                                 z3="-0.000199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.065569"
                                 y3="-2.502068"
                                 z3="0.000086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.342753"
                                 y3="2.315729"
                                 z3="-0.00047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.54075"
                                 y3="-1.892794"
                                 z3="-0.000159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-5.182006"
                                 y3="0.57437"
                                 z3="-0.000432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.569224"
                                 y3="2.279755"
                                 z3="-0.001383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.337306"
                                 y3="3.240419"
                                 z3="0.88754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.335588"
                                 y3="3.241747"
                                 z3="-0.886613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="C9H7BrN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.0130999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H7BrN2O/c1-6-8(10)9(13)12-5-3-2-4-7(12)11-6/h2-5H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,11,10,9,6,5,8,7,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:20BrO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;s4;s2s3;s1s6s7;s3;s5;s9;s10s11;s6;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3338552 0.3704862 0.2904794</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= 4186 NPrTT= 21394 LenC2= 3993 LenP2D= 14195.</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= 145 RedAO= T EigKep= 1.13D-03 NBF= 145</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145</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= 143 143 143 143 143 MxSgAt= 20 MxSgA2= 20.</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">-544.327422881675</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.037754049764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.289668831911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.405919800231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.368165750467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.554601423750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148681623519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.558412263302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003810839552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.577480757403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019068494101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.578841554553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001360797150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.579018473857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000176919304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.579030405706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011931850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.579031501397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001095691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.579031789876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000288479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.579031828979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.579031832700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.579031833254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.579031833306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.579031833302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-544.579031833</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.331922252025e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.686861319427e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.970920165216e+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=57666041.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       83641 IEndB=       83641 NGot=   402653184 MDV=   346543139</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   346543139 LenY=   346521673</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=  10585 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=    20.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     21 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=11111111111111111111</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= 402652835 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=57588598.</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= 10585 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 0 Test12= 7.14D-15 1.59D-09 XBig12= 6.65D+02 1.47D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 63 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 1 Test12= 7.14D-15 1.59D-09 XBig12= 2.51D+02 2.41D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 2 Test12= 7.14D-15 1.59D-09 XBig12= 1.31D+00 2.36D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 3 Test12= 7.14D-15 1.59D-09 XBig12= 1.29D-03 4.72D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 4 Test12= 7.14D-15 1.59D-09 XBig12= 2.36D-07 6.22D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 7.14D-15 1.59D-09 XBig12= 2.15D-11 6.55D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.14D-15 1.59D-09 XBig12= 2.34D-15 5.82D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 308 with 63 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 138.82 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">222.016 2.801 142.411 0.018 -0.010 52.027</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">442.856 -8.681 358.224 0.031 -0.023 78.525</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">PT751.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-11T02:22:00.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="45">-18.75430 -14.10126 -14.01262 -10.02571 -10.01153 -9.97804 -9.97778 -9.96798 -9.95313 -9.94720 -9.94537 -9.90000 -0.98140 -0.93193 -0.86906 -0.78571 -0.77019 -0.73426 -0.69684 -0.67149 -0.61424 -0.60995 -0.58244 -0.51473 -0.50949 -0.48209 -0.45612 -0.44104 -0.43273 -0.40128 -0.38868 -0.38802 -0.37739 -0.35772 -0.35707 -0.35507 -0.34744 -0.32652 -0.29954 -0.27839 -0.25775 -0.24795 -0.23346 -0.23059 -0.20218</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="100">-0.10580 -0.09291 -0.04919 -0.04285 0.01794 0.04897 0.05408 0.05601 0.07443 0.07909 0.09201 0.10490 0.11152 0.12304 0.14091 0.14262 0.14923 0.17497 0.17761 0.18059 0.20233 0.20378 0.22214 0.22436 0.23974 0.24334 0.26235 0.26347 0.27646 0.27881 0.29486 0.29757 0.31732 0.32406 0.32888 0.33854 0.34208 0.34709 0.35574 0.37244 0.38944 0.39819 0.40138 0.40811 0.42593 0.43534 0.45690 0.46556 0.46884 0.48290 0.49630 0.50929 0.51751 0.54213 0.55969 0.57484 0.59271 0.59432 0.62244 0.64698 0.68888 0.70697 0.74084 0.78902 0.80438 0.81995 0.85167 0.86282 0.89092 0.91125 0.94547 0.95343 0.97560 0.97716 0.99867 1.06049 1.07319 1.07848 1.10951 1.13346 1.17881 1.25636 1.30486 1.34488 1.42528 1.48414 1.71917 8.13145 22.27720 22.37099 22.44497 22.52008 22.54319 22.61363 22.63190 22.69331 22.69757 31.44343 31.54935 41.56242</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="20">Br O N N C C C C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="20">0.040990 -0.243705 -0.253527 -0.036063 0.134446 0.256689 0.394750 -0.530092 -0.116743 -0.300667 -0.230938 -0.162745 -0.755851 0.298578 0.273219 0.241865 0.250559 0.239145 0.250053 0.250039</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">Br O N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">0.040990 -0.243705 -0.253527 -0.036063 0.134446 0.256689 0.394750 -0.530092 0.181835 -0.027449 0.010927 0.087814 -0.016615</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.78129496e+00 7.66366078e-01 -5.14672844e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.22016047e+02 2.80090030e+00 1.42410853e+02 1.83930538e-02 -9.89180216e-03 5.20265384e+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">-83.3581 -0.0007 -0.0007 -0.0007 6.6063 10.3756 10.5026 62.1581 95.7363</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="54">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="54">-83.3539 62.1449 95.7324 158.6623 167.8752 238.2106 281.3365 289.7089 290.3419 352.7910 436.1762 438.1912 529.0969 542.6799 544.4029 607.3194 612.6202 651.1499 696.0570 762.3089 781.8425 787.5177 842.5579 877.2127 977.7480 978.8081 997.4335 1019.1459 1028.6473 1040.4008 1054.2496 1120.1046 1144.4581 1169.4703 1238.4758 1301.5431 1306.6493 1390.4351 1403.2832 1429.0093 1436.6940 1458.8195 1479.3184 1509.6765 1545.3349 1627.7464 1644.7419 2998.8183 3077.6328 3138.4051 3158.8651 3177.4381 3191.3671 3198.3743</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="54">1.0252 7.7480 3.9587 4.9488 10.1990 8.3252 4.8917 4.1437 8.9037 5.5505 6.5233 3.6260 3.3297 7.3663 5.8504 7.8626 3.9896 5.9786 5.2504 6.0236 1.3487 7.7946 5.4333 1.4198 1.3272 4.7411 1.3136 2.2083 1.9889 1.5540 5.0191 1.8155 2.4841 1.7302 1.8371 2.3456 4.2347 1.4253 1.8449 2.5129 2.0998 1.0451 2.1748 4.2274 7.1698 6.7137 9.7171 1.0386 1.0968 1.0984 1.0889 1.0895 1.0961 1.1011</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="54">0.0042 0.0176 0.0214 0.0734 0.1693 0.2783 0.2281 0.2049 0.4422 0.4070 0.7312 0.4102 0.5492 1.2782 1.0216 1.7086 0.8822 1.4935 1.4988 2.0624 0.4857 2.8482 2.2725 0.6437 0.7475 2.6763 0.7700 1.3514 1.2399 0.9910 3.2867 1.3420 1.9170 1.3942 1.6602 2.3411 4.2599 1.6236 2.1405 3.0234 2.5537 1.3105 2.8040 5.6767 10.0880 10.4806 15.4876 5.5028 6.1209 6.3743 6.4018 6.4811 6.5775 6.6367</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="54">0.5748 1.5936 4.7783 0.0549 0.4440 1.7092 3.0101 2.6567 0.6054 4.2015 0.6142 3.9579 3.7696 0.1448 5.2524 9.1867 6.1998 4.6536 13.2833 11.6773 85.8320 43.7483 1.3672 1.0805 3.0135 36.5292 0.1818 3.5472 18.4756 7.0923 9.3792 30.5813 63.6207 11.4738 4.3255 3.5507 4.8781 23.2184 52.8220 82.4413 19.7862 15.4765 64.4067 175.0472 10.0453 144.3675 255.6542 6.2584 9.0171 9.9480 7.9527 4.7489 0.3005 11.3714</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="20">35 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
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               <property>
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      </module>
   </module>
</module>
