<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000088737</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-5.3564"
                        y3="0.2757"
                        z3="0.0637"/>
                  <atom elementType="N"
                        id="a2"
                        x3="4.8595"
                        y3="-0.5533"
                        z3="0.0337"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.0314"
                        y3="0.5557"
                        z3="-0.0334"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.1461"
                        y3="-0.4229"
                        z3="-0.0298"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.3702"
                        y3="-0.1907"
                        z3="0.0114"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.5108"
                        y3="0.2708"
                        z3="-0.0039"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.5761"
                        y3="0.7496"
                        z3="-0.0186"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.6753"
                        y3="-0.7056"
                        z3="-0.0341"/>
                  <atom elementType="C" id="a9" x3="3.8514" y3="0.0208" z3="0.0109"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.0425"
                        y3="1.2249"
                        z3="0.8320"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.0141"
                        y3="1.1810"
                        z3="-0.9329"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.0850"
                        y3="-1.0637"
                        z3="-0.9182"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.0671"
                        y3="-1.0829"
                        z3="0.8431"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.4119"
                        y3="-0.8088"
                        z3="0.9177"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.4277"
                        y3="-0.8826"
                        z3="-0.8390"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.5737"
                        y3="0.8958"
                        z3="0.8962"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.5817"
                        y3="0.9541"
                        z3="-0.8599"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.5350"
                        y3="1.3691"
                        z3="-0.9222"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.5291"
                        y3="1.4327"
                        z3="0.8375"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.6607"
                        y3="-1.3855"
                        z3="0.8221"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.7005"
                        y3="-1.2838"
                        z3="-0.9616"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
               </bondArray>
               <formula concise="C 7 H 12 Br 1 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">177.98559999999992</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/C7H12BrN/c8-6-4-2-1-3-5-7-9/h1-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,6,7,8,9,1,2/CRV:7.2,9.1/rA:21BrN1CCCCCCC2HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/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-26811.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=000088737.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000088737</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">79 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">78.9183361 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="21">3 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">8 9 4 5 10 11 6 12 13 7 14 15 8 16 17 9 18 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.949 1.1603 1.5311 1.5335 1.0965 1.0964 1.5311 1.0971 1.0972 1.5295 1.0978 1.0978 1.52 1.0976 1.0976 1.4692 1.0963 1.0962 1.0934 1.0933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="36">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">4 4 4 5 5 10 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 8 8 16 5 5 5 9 9 18 1 1 1 6 6 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">5 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 6 20 21 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">111.1166 109.6583 109.5439 109.4424 109.7422 107.2557 113.3245 109.1833 109.3282 109.1457 108.8603 106.7911 112.8638 109.3498 109.2606 109.4141 109.3283 106.4189 113.0469 108.8405 109.0532 109.7654 109.5684 106.3417 112.2742 109.512 109.5101 109.2324 109.3083 106.8541 109.6573 106.5768 106.7965 111.941 111.9784 109.6195</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A37 A38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.07</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0703</scalar>
                     </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">5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="45">6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 1 20 21 1 20 21 1 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="45">177.1558 -60.9625 55.5354 56.0335 177.9152 -65.5869 -61.4223 60.4594 176.9573 178.8646 -59.1023 57.0048 -59.8865 62.1467 178.2538 57.5588 179.592 -64.301 178.6213 -59.1382 56.4798 56.7186 178.9591 -65.4229 -59.4965 62.744 178.362 -179.4126 -57.8927 58.9724 58.5904 -179.8897 -63.0246 -57.591 63.9289 -179.206 178.0756 60.0084 -63.5603 56.3539 -61.7133 174.718 -60.0718 -178.1391 58.2922</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">113</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">126</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">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 3003 NPrTT= 14575 LenC2= 2830 LenP2D= 9909.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 115 RedAO= T EigKep= 1.95D-03 NBF= 115</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 7 out of a maximum of 113</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="57">0.00301 0.00330 0.00355 0.00376 0.00486 0.03518 0.03571 0.03623 0.03738 0.04463 0.04536 0.04830 0.04841 0.04865 0.05050 0.05621 0.05934 0.06127 0.07894 0.08073 0.08129 0.08242 0.08305 0.12016 0.12066 0.12128 0.12187 0.14444 0.15998 0.16027 0.16289 0.17693 0.21452 0.21894 0.21905 0.22096 0.22844 0.23597 0.28935 0.29270 0.29405 0.29774 0.30260 0.33674 0.33926 0.33931 0.33948 0.33958 0.34001 0.34029 0.34078 0.34092 0.34106 0.34409 0.34441 0.35871 1.17681</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.72777469D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00254184 0.00000523 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000606 0.00000516 0.00000516</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="103">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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:double" dictRef="g:lastval" size="103">3.84850 2.25659 2.92230 2.91784 2.09690 2.09692 2.93070 2.09642 2.09635 2.93838 2.09126 2.09121 2.89070 2.09087 2.09093 2.78442 2.09307 2.09309 2.08121 2.08119 1.96393 1.90708 1.90688 1.91212 1.91218 1.85866 1.95651 1.90794 1.90815 1.91464 1.91417 1.85990 1.94731 1.91990 1.91987 1.90489 1.90511 1.86483 1.93856 1.91552 1.91579 1.91234 1.91256 1.86773 1.97079 1.91871 1.91852 1.89462 1.89446 1.86340 1.94192 1.82319 1.82275 1.96931 1.96974 1.92591 3.12879 3.13284 3.13895 -1.01734 1.01251 1.01090 3.13780 -1.11554 -1.01625 1.11064 3.14049 3.13992 -1.02659 1.02299 -1.01808 1.09859 -3.13501 1.01494 3.13162 -1.10199 3.13569 -1.03018 1.01791 1.01263 3.12995 -1.10515 -1.02450 1.09281 3.14090 3.14002 -1.02456 1.02177 1.01465 3.13325 -1.10361 -1.01768 1.10093 -3.13593 3.13891 1.09619 -1.10183 1.01973 -1.02299 3.06217 -1.02460 -3.06732 1.01784</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="103">0.00015 -0.00132 -0.00011 0.00005 -0.00005 -0.00006 0.00012 -0.00003 -0.00002 0.00002 0.00000 0.00002 0.00012 0.00001 0.00000 -0.00015 -0.00009 -0.00008 -0.00003 -0.00003 -0.00011 0.00002 0.00003 0.00003 0.00003 0.00000 0.00011 -0.00002 -0.00003 -0.00005 -0.00003 0.00002 0.00015 -0.00007 -0.00006 0.00000 -0.00001 -0.00001 0.00028 -0.00012 -0.00012 -0.00003 -0.00003 0.00001 -0.00003 0.00002 0.00004 0.00000 -0.00001 -0.00002 -0.00005 0.00009 0.00012 -0.00004 -0.00008 -0.00002 -0.00014 0.00003 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00005 -0.00004 -0.00002 0.00004 -0.00006 0.00001 0.00007 -0.00003 0.00001 0.00008 -0.00005 0.00000 0.00006 -0.00006 0.00002 0.00008 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00005 0.00007 -0.00001 -0.00006 0.00005 0.00001 -0.00004 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="103">0.00041 -0.00033 -0.00003 0.00014 -0.00009 -0.00011 0.00015 -0.00007 -0.00007 0.00006 -0.00004 -0.00003 0.00025 -0.00003 -0.00002 -0.00008 -0.00011 -0.00011 -0.00008 -0.00009 -0.00006 0.00002 0.00001 -0.00006 -0.00004 0.00014 0.00055 -0.00016 -0.00014 -0.00007 -0.00011 -0.00011 0.00053 -0.00034 -0.00033 0.00023 0.00020 -0.00034 0.00097 -0.00012 -0.00009 -0.00020 -0.00023 -0.00039 0.00003 0.00012 0.00014 -0.00007 -0.00009 -0.00014 0.00050 0.00127 0.00128 -0.00093 -0.00098 -0.00086 0.00113 0.00125 -0.00090 -0.00073 -0.00103 -0.00080 -0.00063 -0.00093 -0.00098 -0.00081 -0.00111 -0.00034 0.00007 -0.00073 -0.00039 0.00002 -0.00078 -0.00028 0.00013 -0.00067 -0.00019 0.00012 -0.00049 -0.00031 0.00000 -0.00060 -0.00008 0.00023 -0.00037 0.00019 0.00021 0.00020 0.00011 0.00013 0.00011 0.00027 0.00029 0.00027 -0.00055 -0.00187 0.00077 -0.00090 -0.00223 0.00042 -0.00018 -0.00151 0.00114</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="103">-0.00024 -0.00092 -0.00044 0.00001 -0.00012 -0.00014 0.00011 -0.00006 -0.00003 -0.00018 0.00000 0.00005 0.00017 0.00005 0.00000 -0.00041 -0.00019 -0.00018 -0.00002 -0.00002 -0.00070 0.00003 0.00013 0.00018 0.00018 0.00022 -0.00001 0.00019 0.00005 -0.00030 -0.00007 0.00015 0.00043 -0.00016 -0.00016 0.00027 0.00010 -0.00052 0.00067 -0.00062 -0.00075 0.00060 0.00054 -0.00049 -0.00033 0.00002 0.00015 0.00001 0.00016 0.00002 -0.00050 -0.00015 0.00011 0.00042 0.00021 -0.00016 -0.00311 -0.00058 0.00183 0.00158 0.00189 0.00204 0.00179 0.00210 0.00169 0.00143 0.00175 0.00104 0.00156 0.00073 0.00074 0.00126 0.00043 0.00121 0.00173 0.00090 0.00318 0.00396 0.00255 0.00315 0.00393 0.00252 0.00318 0.00396 0.00256 0.00076 0.00056 0.00068 0.00050 0.00029 0.00041 0.00091 0.00071 0.00083 0.00147 0.00172 0.00142 0.00141 0.00165 0.00135 0.00134 0.00158 0.00129</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="103">0.00018 -0.00125 -0.00048 0.00016 -0.00021 -0.00025 0.00026 -0.00013 -0.00010 -0.00011 -0.00004 0.00002 0.00042 0.00002 -0.00002 -0.00049 -0.00030 -0.00029 -0.00010 -0.00011 -0.00075 0.00005 0.00014 0.00012 0.00014 0.00035 0.00054 0.00003 -0.00009 -0.00036 -0.00018 0.00004 0.00096 -0.00049 -0.00048 0.00050 0.00031 -0.00086 0.00165 -0.00074 -0.00084 0.00041 0.00032 -0.00089 -0.00030 0.00014 0.00029 -0.00006 0.00007 -0.00012 0.00000 0.00111 0.00139 -0.00049 -0.00075 -0.00099 -0.00198 0.00067 0.00093 0.00085 0.00086 0.00124 0.00115 0.00117 0.00070 0.00062 0.00064 0.00070 0.00163 0.00000 0.00035 0.00128 -0.00035 0.00093 0.00186 0.00023 0.00298 0.00407 0.00206 0.00284 0.00393 0.00192 0.00310 0.00419 0.00218 0.00096 0.00077 0.00087 0.00061 0.00042 0.00052 0.00119 0.00100 0.00110 0.00092 -0.00017 0.00220 0.00051 -0.00058 0.00178 0.00116 0.00007 0.00243</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="103">3.84867 2.25534 2.92182 2.91800 2.09668 2.09668 2.93096 2.09630 2.09626 2.93827 2.09121 2.09123 2.89112 2.09089 2.09091 2.78393 2.09277 2.09280 2.08111 2.08109 1.96318 1.90713 1.90703 1.91225 1.91232 1.85901 1.95705 1.90796 1.90805 1.91428 1.91399 1.85995 1.94827 1.91941 1.91939 1.90539 1.90541 1.86397 1.94021 1.91477 1.91495 1.91274 1.91288 1.86684 1.97049 1.91885 1.91881 1.89456 1.89453 1.86327 1.94192 1.82430 1.82414 1.96882 1.96899 1.92492 3.12680 3.13351 3.13988 -1.01649 1.01337 1.01214 3.13895 -1.11437 -1.01555 1.11126 3.14113 3.14062 -1.02496 1.02299 -1.01774 1.09987 -3.13536 1.01587 3.13348 -1.10176 3.13867 -1.02611 1.01997 1.01547 3.13388 -1.10323 -1.02140 1.09701 -3.14010 3.14098 -1.02379 1.02264 1.01526 3.13367 -1.10308 -1.01649 1.10192 -3.13483 3.13984 1.09602 -1.09964 1.02024 -1.02357 3.06395 -1.02344 -3.06725 1.02027</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">0.001316 0.000144 0.007853 0.002542</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.585988e-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="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">8 9 4 5 10 11 6 12 13 7 14 15 8 16 17 9 18 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">2.0365 1.1941 1.5464 1.5441 1.1096 1.1096 1.5509 1.1094 1.1093 1.5549 1.1066 1.1066 1.5297 1.1064 1.1065 1.4735 1.1076 1.1076 1.1013 1.1013</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">-DE/DX =    0.0001|-DE/DX =   -0.0013|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">4 4 4 5 5 10 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 8 8 16 5 5 5 9 9 18 1 1 1 6 6 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">5 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 6 20 21 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">112.5252 109.2675 109.2564 109.5565 109.5597 106.4932 112.0999 109.3166 109.3288 109.7009 109.6737 106.5646 111.5729 110.002 110.0004 109.1421 109.1546 106.8466 111.0712 109.7511 109.7666 109.5688 109.5818 107.0129 112.918 109.9342 109.923 108.5538 108.5446 106.7649 111.2639 104.4611 104.4357 112.8333 112.8577 110.3466</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">15</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.2663</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|-0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="44">6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 1 20 21 1 20 21 1 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="44">179.8486 -58.2892 58.0124 57.9205 179.7827 -63.9157 -58.227 63.6351 179.9368 179.9041 -58.8194 58.6129 -58.3318 62.9447 -179.623 58.1518 179.4283 -63.1394 179.6617 -59.025 58.3217 58.0195 179.3328 -63.3205 -58.6997 62.6137 -180.0397 179.9101 -58.7029 58.543 58.1352 179.5222 -63.2319 -58.3085 63.0785 -179.6756 179.8465 62.8071 -63.1303 58.4264 -58.613 175.4495 -58.7052 -175.7446</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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="-5.3564"
                                 y3="0.2757"
                                 z3="0.0637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.8595"
                                 y3="-0.5533"
                                 z3="0.0337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.0314"
                                 y3="0.5557"
                                 z3="-0.0334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.1461"
                                 y3="-0.4229"
                                 z3="-0.0298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.3702"
                                 y3="-0.1907"
                                 z3="0.0114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.5108"
                                 y3="0.2708"
                                 z3="-0.0039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.5761"
                                 y3="0.7496"
                                 z3="-0.0186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.6753"
                                 y3="-0.7056"
                                 z3="-0.0341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="3.8514" y3="0.0208" z3="0.0109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.0425"
                                 y3="1.2249"
                                 z3="0.8320">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.0141"
                                 y3="1.1810"
                                 z3="-0.9329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.0850"
                                 y3="-1.0637"
                                 z3="-0.9182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.0671"
                                 y3="-1.0829"
                                 z3="0.8431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.4119"
                                 y3="-0.8088"
                                 z3="0.9177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.4277"
                                 y3="-0.8826"
                                 z3="-0.8390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.5737"
                                 y3="0.8958"
                                 z3="0.8962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.5817"
                                 y3="0.9541"
                                 z3="-0.8599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.5350"
                                 y3="1.3691"
                                 z3="-0.9222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.5291"
                                 y3="1.4327"
                                 z3="0.8375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.6607"
                                 y3="-1.3855"
                                 z3="0.8221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.7005"
                                 y3="-1.2838"
                                 z3="-0.9616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 12 Br 1 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">177.98559999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12BrN/c8-6-4-2-1-3-5-7-9/h1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,6,7,8,9,1,2/CRV:7.2,9.1/rA:21BrN1CCCCCCC2HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">9.5883363 0.1996917 0.1970880</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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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="115">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="115">-14.01073 -9.95085 -9.94863 -9.94655 -9.91884 -9.91198 -9.91148 -9.90998 -0.85199 -0.77912 -0.76186 -0.72382 -0.67121 -0.60648 -0.55514 -0.54479 -0.47127 -0.46397 -0.44343 -0.41268 -0.40488 -0.39072 -0.37432 -0.35678 -0.33818 -0.32296 -0.31836 -0.31050 -0.30226 -0.29982 -0.29619 -0.29164 -0.24324 -0.24302 -0.03858 -0.00481 -0.00094 0.03428 0.03730 0.04614 0.06233 0.07617 0.09813 0.10638 0.11700 0.12619 0.12675 0.15303 0.15638 0.16279 0.17083 0.17240 0.18184 0.18473 0.20198 0.21138 0.21852 0.22299 0.23264 0.24870 0.27339 0.28064 0.28447 0.28654 0.31695 0.31779 0.32134 0.34669 0.35570 0.37582 0.39482 0.41165 0.42626 0.43230 0.43560 0.45276 0.45568 0.47123 0.47938 0.48232 0.50415 0.54043 0.59620 0.63295 0.70417 0.71431 0.83844 0.85386 0.90011 0.93294 0.96271 0.97335 0.98074 0.98466 1.03264 1.06083 1.10079 1.11768 1.13271 1.13809 1.16840 1.22447 1.23065 1.29082 1.35295 1.47451 6.82202 22.43540 22.51245 22.55535 22.59277 22.63678 22.65635 22.67097 31.49403</array>
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                             dictRef="g:orbitalcoeff"
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                     <list dictRef="x:label">
                        <scalar dataType="xsd:string" dictRef="x:label">1   Br 1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2   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">3   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">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>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <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  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="115">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="115">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="115">1.21153 0.76988 1.05867 1.24716 1.36248 0.27288 0.44992 0.54912 0.02871 0.02312 0.02658 1.16036 0.82967 0.94794 0.72638 1.02277 0.89192 0.82979 0.16715 0.20370 0.21158 1.17426 0.81422 0.72531 0.60866 0.86015 0.88706 0.92875 0.04329 0.13188 0.19990 1.17426 0.81422 0.72542 0.60748 0.85933 0.88802 0.92881 0.04303 0.14013 0.19704 1.17426 0.81424 0.72657 0.60944 0.84700 0.88627 0.94033 0.03327 0.11696 0.23246 1.17426 0.81420 0.72678 0.59558 0.85043 0.88787 0.94083 0.02552 0.12283 0.18225 1.17420 0.81423 0.72851 0.63093 0.84196 0.90828 0.95980 0.05605 0.12927 0.19724 1.17437 0.81413 0.72434 0.82081 0.76624 0.88665 0.97285 0.08165 0.15683 0.34076 1.17462 0.81371 0.78388 0.31946 0.91652 0.82866 0.78614 0.14627 0.18726 0.21713 0.51807 0.27800 0.51809 0.27709 0.51806 0.27817 0.51804 0.27852 0.51658 0.25802 0.51661 0.25903 0.51550 0.25393 0.51578 0.25466 0.50941 0.23999 0.50947 0.23960 0.51457 0.20094 0.51456 0.20066</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.5873 0.8980 -0.1710</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8317</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.6307 -63.6580 -63.2823</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.6766 0.0509 0.0942</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-30.7737 15.1990 15.5747 10.6766 0.0509 0.0942</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">108.8753 -7.3262 -1.8821 51.7322 23.8111 -3.5332 58.7450 -2.7997 -0.3894 -0.2105</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6623.7201 -210.4067 -110.8768 177.8171 3.5864 36.8783 -0.4013 10.3724 -0.3882 -892.2404 -882.6127 -46.6684 3.7814 2.5133 15.8701</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="-5.475935"
                                 y3="0.303183"
                                 z3="-0.019252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.953242"
                                 y3="-0.480241"
                                 z3="0.001858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.042011"
                                 y3="0.509595"
                                 z3="-0.01394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.163811"
                                 y3="-0.458594"
                                 z3="-0.013382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.396204"
                                 y3="-0.232192"
                                 z3="-0.008857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.518408"
                                 y3="0.296543"
                                 z3="-0.01471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.592318"
                                 y3="0.761332"
                                 z3="-0.011935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.693787"
                                 y3="-0.682424"
                                 z3="-0.022557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.900845"
                                 y3="0.084006"
                                 z3="-0.005076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.021123"
                                 y3="1.173567"
                                 z3="0.872874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.017636"
                                 y3="1.167881"
                                 z3="-0.905238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.103605"
                                 y3="-1.120223"
                                 z3="-0.901834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.10475"
                                 y3="-1.118105"
                                 z3="0.876672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.467717"
                                 y3="-0.883456"
                                 z3="0.882998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.469779"
                                 y3="-0.891788"
                                 z3="-0.894365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.584382"
                                 y3="0.947668"
                                 z3="0.877416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.578647"
                                 y3="0.955428"
                                 z3="-0.901568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.538297"
                                 y3="1.414613"
                                 z3="-0.904737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.534327"
                                 y3="1.424587"
                                 z3="0.873244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.728255"
                                 y3="-1.316048"
                                 z3="0.877585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.726002"
                                 y3="-1.304932"
                                 z3="-0.930496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 12 Br 1 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">177.98559999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12BrN/c8-6-4-2-1-3-5-7-9/h1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,6,7,8,9,1,2/CRV:7.2,9.1/rA:21BrN1CCCCCCC2HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 10.458581 0.000000 5.521808 5.010011 0.000000 4.378898 6.117110 1.546415 0.000000 6.892969 3.565692 1.544057 2.570011 0.000000 2.957538 7.511938 2.569268 1.550860 3.950162 0.000000 8.081254 2.667518 2.562702 3.949270 1.554924 5.131818 0.000000 2.036537 8.649426 3.921374 2.539874 5.109883 1.529691 6.449780 0.000000 9.379352 1.194136 3.882242 5.093646 2.524524 6.422778 1.473452 7.633227 0.000000 5.595393 5.313949 1.109631 2.180627 2.182297 2.791667 2.789785 4.211289 4.164105 0.000000 5.596937 5.314955 1.109644 2.180493 2.182349 2.793945 2.788393 4.209138 4.164081 1.778124 0.000000 4.682126 6.157242 2.181077 1.109380 2.799116 2.189950 4.241700 2.770169 5.224831 3.095613 2.532737 0.000000 4.682948 6.153977 2.181206 1.109341 2.797101 2.189571 4.241488 2.775166 5.222885 2.534960 3.095602 1.778507 0.000000 7.101863 3.617717 2.185800 2.812284 1.106646 4.252936 2.184253 5.244193 2.764918 2.539308 3.100329 3.139009 2.583154 0.000000 7.101881 3.620373 2.185760 2.810620 1.106619 4.253417 2.184395 5.240830 2.766422 3.100260 2.540622 2.583514 3.133048 1.777384 0.000000 3.095230 7.721483 2.807911 2.188405 4.245305 1.106438 5.255844 2.167471 6.601733 2.573198 3.132816 3.103966 2.541010 4.446634 4.791559 0.000000 3.098093 7.720536 2.802588 2.188629 4.243444 1.106470 5.250524 2.167662 6.599007 3.120442 2.569811 2.546385 3.103877 4.789491 4.449945 1.779010 0.000000 8.139243 3.200679 2.800718 4.243704 2.195209 5.254759 1.107606 6.634356 2.106287 3.125482 2.567814 4.437212 4.781200 3.102138 2.541913 5.443891 5.137507 0.000000 8.137468 3.199817 2.799275 4.243666 2.195072 5.252720 1.107615 6.635613 2.106175 2.567749 3.121123 4.781370 4.439389 2.542600 3.102144 5.140880 5.432547 1.778014 0.000000 2.545704 8.765492 4.282838 2.847002 5.312307 2.204625 6.712407 1.101328 7.806562 4.465538 4.808020 3.177022 2.630962 5.213951 5.508118 2.536308 3.105896 7.064196 6.836010 0.000000 2.545322 8.768048 4.281414 2.849949 5.313867 2.204919 6.710765 1.101321 7.807327 4.808454 4.457289 2.629050 3.189314 5.517347 5.212306 3.105809 2.535052 6.829204 7.063672 1.808117 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">9.6176726 0.1923263 0.1899184</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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21.</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 3003 NPrTT= 14575 LenC2= 2820 LenP2D= 9872.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 115 RedAO= T EigKep= 1.95D-03 NBF= 115</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21.</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">-341.395607650054</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-341.425163435648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029555785594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-341.542784687039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117621251391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-341.085346314728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.457438372311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-341.535517545500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.450171230773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-341.592823641930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057306096430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-341.592943380067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000119738137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-341.592977938287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034558221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-341.592984909734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006971447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-341.592984997613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-341.592985001649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-341.592985001813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-341.592985001832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-341.592985001829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-341.592985002</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.313317308440e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.543336777832e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.923215099454e+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=23268470.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       59647 IEndB=       59647 NGot=   939524096 MDV=   917216665</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   917216665 LenY=   917202999</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   6670 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-6.24496572e-01 3.53282243e-01 -6.72833733e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="21">35 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023979411 0.010401619 0.000875062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.063546397 -0.037140001 0.001469186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001936781 -0.003630803 0.000634718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002277784 -0.002046252 -0.000109627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005159428 -0.004894642 -0.000481877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004151649 0.004625072 -0.000283748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004199730 -0.000708011 0.000069745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015849484 -0.006739608 -0.000213778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.060113080 0.038270387 -0.001397320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001001147 0.005764055 0.005893403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000516884 0.005386121 -0.006110206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001476001 -0.005472116 -0.005968547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001702312 -0.005481661 0.005820887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000488071 -0.003454480 0.004801429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000653446 -0.003960778 -0.004537406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001883989 0.003393730 0.005105261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001791573 0.004020029 -0.004886371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001551850 0.004151186 -0.005615976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001581193 0.004610291 0.005336281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000040305 -0.003803759 0.004144625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000373311 -0.003290380 -0.004545742</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.063546397</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013920415</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">-341.598207601896</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-341.599367752509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001160150613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-341.599384576045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016823536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-341.599388490024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003913979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-341.599389930569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001440545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-341.599390024299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000093730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-341.599390028754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-341.599390029146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-341.599390029161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-341.599390029160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-341.599390029</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.308352043969e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.532982779434e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.874429692900e+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=23267431.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       59647 IEndB=       59647 NGot=   939524096 MDV=   917216665</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   917216665 LenY=   917202999</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   6670 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="115">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115</array>
                     <array dataType="xsd:string" dictRef="x:label" size="115">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="115">-14.016749 -9.958919 -9.954121 -9.952688 -9.925540 -9.919178 -9.918381 -9.918220 -0.839390 -0.768417 -0.753550 -0.719358 -0.671320 -0.608168 -0.555101 -0.544321 -0.469854 -0.460736 -0.441019 -0.408731 -0.402441 -0.389844 -0.369498 -0.356753 -0.339182 -0.320506 -0.320033 -0.311407 -0.304619 -0.301391 -0.291102 -0.287611 -0.242916 -0.242312 -0.057892 -0.016506 -0.012116 0.035086 0.038817 0.041656 0.057235 0.069402 0.094762 0.102197 0.113047 0.120342 0.122375 0.147051 0.148937 0.154424 0.165697 0.168526 0.174188 0.174773 0.198033 0.205373 0.214591 0.217259 0.225093 0.243046 0.272210 0.280093 0.281902 0.284340 0.311546 0.317961 0.320397 0.340504 0.355891 0.378357 0.389741 0.406266 0.418877 0.433067 0.439268 0.443548 0.458934 0.459852 0.481077 0.486550 0.492912 0.531102 0.590522 0.626278 0.698524 0.704598 0.814971 0.830139 0.889355 0.927154 0.941202 0.968847 0.974658 0.979662 1.013860 1.052559 1.089198 1.106289 1.116674 1.127990 1.149134 1.208810 1.211884 1.288672 1.333870 1.470649 6.533680 22.423533 22.500887 22.546288 22.586307 22.625351 22.642108 22.655181 31.480465</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="115">22.048007 15.958671 15.957468 15.949461 15.958233 15.957686 15.958505 15.957774 2.205441 1.172058 1.172005 1.161393 1.319051 1.426843 1.364026 1.172915 1.360284 0.832782 0.893717 1.094990 0.975028 1.182073 1.117004 1.062944 1.251567 1.281544 1.104867 1.284444 1.027649 1.810618 1.414673 1.493985 0.770218 0.719678 1.311651 1.770025 1.716183 0.356121 0.269118 0.584875 1.247326 0.951859 0.725271 0.978895 1.163563 1.206139 1.119476 1.134999 1.156503 1.219343 1.054264 1.337084 1.133462 1.291575 1.154049 1.546942 1.377163 1.671135 1.466302 1.454705 1.117014 1.053042 1.420364 1.154686 1.878836 1.322448 1.475635 1.739418 1.460670 1.353740 1.405592 1.999582 2.031108 2.079886 1.194939 1.826198 1.068132 2.270979 1.323106 2.099783 1.090946 2.001148 1.874192 1.883962 2.327694 1.838641 3.825430 3.083799 3.112494 3.162228 3.394409 2.388664 3.106164 3.080786 3.034710 2.501549 2.718862 2.506089 2.574371 2.532991 2.610248 2.706961 2.814969 3.513090 3.069234 2.815944 3.092685 57.412915 57.412644 57.410352 57.403385 57.387730 57.377254 57.371753 80.061153</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.308352043969D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT575.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-15T23:51:51.000+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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Br N C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.000053 0.008746 -0.373478 -0.377739 -0.380808 -0.320549 -0.440466 -0.738630 -0.173657 0.203924 0.204820 0.203776 0.203440 0.225401 0.224354 0.230572 0.229557 0.250596 0.250929 0.284486 0.284780</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="29">-9.91918 -9.91838 -9.91822 -0.83939 -0.76842 -0.75355 -0.71936 -0.67132 -0.60817 -0.55510 -0.54432 -0.46985 -0.46074 -0.44102 -0.40873 -0.40244 -0.38984 -0.36950 -0.35675 -0.33918 -0.32051 -0.32003 -0.31141 -0.30462 -0.30139 -0.29110 -0.28761 -0.24292 -0.24231</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="115">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="115">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="115">1.21341 0.76859 1.03859 1.25422 1.35917 0.28543 0.47675 0.56319 0.02784 0.02449 0.02907 1.16044 0.82963 0.95347 0.74980 1.01035 0.87337 0.82481 0.17475 0.21627 0.22458 1.17430 0.81424 0.72389 0.62225 0.85271 0.88019 0.92184 0.04062 0.13368 0.19365 1.17431 0.81424 0.72395 0.62576 0.84769 0.88125 0.92304 0.04773 0.13864 0.19881 1.17431 0.81425 0.72589 0.62575 0.83798 0.87729 0.93621 0.04157 0.11578 0.22893 1.17430 0.81423 0.72652 0.60916 0.83959 0.88359 0.93810 0.02050 0.11958 0.18620 1.17425 0.81424 0.72754 0.64095 0.83267 0.90289 0.95294 0.05438 0.13118 0.19775 1.17448 0.81412 0.72847 0.82010 0.73627 0.87031 0.96789 0.10165 0.16941 0.31275 1.17468 0.81376 0.78818 0.33461 0.91061 0.81234 0.77320 0.13487 0.19046 0.22371 0.51289 0.28718 0.51289 0.28724 0.51276 0.28513 0.51279 0.28484 0.51251 0.26497 0.51252 0.26501 0.51149 0.26087 0.51150 0.26106 0.50472 0.24613 0.50471 0.24612 0.51115 0.20955 0.51114 0.20946</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Br N C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.040753 -0.017476 -0.357367 -0.375415 -0.377943 -0.311742 -0.428787 -0.695476 -0.156410 0.199931 0.199868 0.202107 0.202375 0.222521 0.222466 0.227642 0.227439 0.249153 0.249166 0.279305 0.279397</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.53148576e-01 2.91067475e-01 -8.01267782e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.4060 0.7398 -0.0204</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5889</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-113.2633 -63.6083 -63.5408</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.4215 -0.1077 0.0185</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-33.1258 16.5291 16.5966 10.4215 -0.1077 0.0185</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">118.2086 -9.8821 2.5253 54.2077 18.8820 1.0058 59.8629 -3.6897 0.8508 -0.0941</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6978.5583 -211.4051 -112.1080 172.9523 -10.0505 37.5308 0.2555 -6.6120 0.2654 -923.8277 -919.2099 -46.5882 0.3663 -2.1895 16.6973</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">-341.59939</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.238E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.42E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-24.6282119,12.289017,12.339195,7.7481188,-0.0800388,0.0137805</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H12Br1N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5531486 0.2910675 -0.0080127</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="-5.47593468"
                        y3="0.30318265"
                        z3="-0.01925244">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000108819 0.000116497 0.000006830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.001185189 0.000566908 -0.000046608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000162022 0.000025869 -0.000002875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000341159 0.000160519 -0.000002262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000136165 0.000144009 0.000019038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000161599 -0.000294584 -0.000020001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000105646 -0.000037959 -0.000032535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000331617 0.000057414 0.000007748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.001067917 -0.000483531 0.000075688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000003630 -0.000050883 -0.000026570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000002212 -0.000052341 0.000038431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000021000 0.000037009 0.000008432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000016379 0.000012737 -0.000013460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000062555 -0.000060801 -0.000043358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000042159 -0.000066014 0.000024466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000079970 0.000071227 -0.000027327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000062538 0.000041768 0.000025077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000016664 -0.000043343 0.000076421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000035222 -0.000044225 -0.000073718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000098627 -0.000045573 -0.000072510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000141590 -0.000054703 0.000079094</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="4.9532416"
                        y3="-0.48024074"
                        z3="0.00185798"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.04201132"
                        y3="0.5095953"
                        z3="-0.01393959"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.16381096"
                        y3="-0.45859447"
                        z3="-0.01338158"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.39620417"
                        y3="-0.23219178"
                        z3="-0.00885716"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.51840779"
                        y3="0.29654253"
                        z3="-0.01470974"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.59231828"
                        y3="0.76133209"
                        z3="-0.01193491"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.69378679"
                        y3="-0.68242443"
                        z3="-0.02255696"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.90084514"
                        y3="0.08400617"
                        z3="-0.00507582"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.02112303"
                        y3="1.17356658"
                        z3="0.87287365"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.01763592"
                        y3="1.16788123"
                        z3="-0.9052377"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.10360478"
                        y3="-1.1202226"
                        z3="-0.90183375"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.10474962"
                        y3="-1.11810538"
                        z3="0.87667194"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.46771666"
                        y3="-0.8834556"
                        z3="0.88299813"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.46977923"
                        y3="-0.89178776"
                        z3="-0.89436536"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.58438232"
                        y3="0.94766821"
                        z3="0.87741594"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.57864716"
                        y3="0.9554281"
                        z3="-0.90156773"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.53829684"
                        y3="1.41461332"
                        z3="-0.90473744"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.53432681"
                        y3="1.42458692"
                        z3="0.87324371"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.72825499"
                        y3="-1.31604848"
                        z3="0.87758513"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.726002"
                        y3="-1.30493185"
                        z3="-0.93049629"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">177.98559999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H12BrN/c8-6-4-2-1-3-5-7-9/h1-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,6,7,8,9,1,2/CRV:7.2,9.1/rA:21BrN1CCCCCCC2HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000088737</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">57</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H12BrN)]</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="-5.47593"
                        y3="0.30318"
                        z3="-0.01925"/>
                  <atom elementType="N"
                        id="a2"
                        x3="4.95324"
                        y3="-0.48024"
                        z3="0.00186"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.04201"
                        y3="0.5096"
                        z3="-0.01394"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.16381"
                        y3="-0.45859"
                        z3="-0.01338"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.3962"
                        y3="-0.23219"
                        z3="-0.00886"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.51841"
                        y3="0.29654"
                        z3="-0.01471"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.59232"
                        y3="0.76133"
                        z3="-0.01194"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.69379"
                        y3="-0.68242"
                        z3="-0.02256"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.90085"
                        y3="0.08401"
                        z3="-0.00508"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.02112"
                        y3="1.17357"
                        z3="0.87287"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.01764"
                        y3="1.16788"
                        z3="-0.90524"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.1036"
                        y3="-1.12022"
                        z3="-0.90183"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.10475"
                        y3="-1.11811"
                        z3="0.87667"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.46772"
                        y3="-0.88346"
                        z3="0.8830"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.46978"
                        y3="-0.89179"
                        z3="-0.89437"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.58438"
                        y3="0.94767"
                        z3="0.87742"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.57865"
                        y3="0.95543"
                        z3="-0.90157"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.5383"
                        y3="1.41461"
                        z3="-0.90474"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.53433"
                        y3="1.42459"
                        z3="0.87324"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.72826"
                        y3="-1.31605"
                        z3="0.87759"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.7260"
                        y3="-1.30493"
                        z3="-0.9305"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
               </bondArray>
               <formula concise="C 7 H 12 Br 1 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">177.98559999999992</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/C7H12BrN/c8-6-4-2-1-3-5-7-9/h1-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,6,7,8,9,1,2/CRV:7.2,9.1/rA:21BrN1CCCCCCC2HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/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-27276.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=000088737-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000088737</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">79 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">78.9183361 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="21">3 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.001188 0.000242 0.014996 0.005769</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.807762e-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">373.1052020263</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">115</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">259</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">115</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">34</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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="-5.475935"
                                 y3="0.303183"
                                 z3="-0.019252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.953242"
                                 y3="-0.480241"
                                 z3="0.001858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.042011"
                                 y3="0.509595"
                                 z3="-0.01394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.163811"
                                 y3="-0.458594"
                                 z3="-0.013382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.396204"
                                 y3="-0.232192"
                                 z3="-0.008857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.518408"
                                 y3="0.296543"
                                 z3="-0.01471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.592318"
                                 y3="0.761332"
                                 z3="-0.011935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.693787"
                                 y3="-0.682424"
                                 z3="-0.022557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.900845"
                                 y3="0.084006"
                                 z3="-0.005076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.021123"
                                 y3="1.173567"
                                 z3="0.872874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.017636"
                                 y3="1.167881"
                                 z3="-0.905238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.103605"
                                 y3="-1.120223"
                                 z3="-0.901834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.10475"
                                 y3="-1.118105"
                                 z3="0.876672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.467717"
                                 y3="-0.883456"
                                 z3="0.882998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.469779"
                                 y3="-0.891788"
                                 z3="-0.894365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.584382"
                                 y3="0.947668"
                                 z3="0.877416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.578647"
                                 y3="0.955428"
                                 z3="-0.901568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.538297"
                                 y3="1.414613"
                                 z3="-0.904737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.534327"
                                 y3="1.424587"
                                 z3="0.873244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.728255"
                                 y3="-1.316048"
                                 z3="0.877585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.726002"
                                 y3="-1.304932"
                                 z3="-0.930496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 12 Br 1 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">177.98559999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12BrN/c8-6-4-2-1-3-5-7-9/h1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,6,7,8,9,1,2/CRV:7.2,9.1/rA:21BrN1CCCCCCC2HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 10.458582 0.000000 5.521808 5.010011 0.000000 4.378898 6.117110 1.546414 0.000000 6.892970 3.565692 1.544057 2.570011 0.000000 2.957538 7.511939 2.569268 1.550860 3.950162 0.000000 8.081254 2.667519 2.562702 3.949269 1.554924 5.131818 0.000000 2.036537 8.649427 3.921374 2.539875 5.109883 1.529691 6.449780 0.000000 9.379352 1.194137 3.882242 5.093645 2.524524 6.422778 1.473452 7.633227 0.000000 5.595394 5.313949 1.109632 2.180627 2.182298 2.791668 2.789785 4.211290 4.164105 0.000000 5.596937 5.314956 1.109644 2.180492 2.182349 2.793945 2.788392 4.209138 4.164081 1.778125 0.000000 4.682126 6.157242 2.181077 1.109380 2.799116 2.189950 4.241700 2.770169 5.224831 3.095614 2.532738 0.000000 4.682948 6.153977 2.181206 1.109342 2.797101 2.189571 4.241488 2.775165 5.222885 2.534960 3.095602 1.778508 0.000000 7.101864 3.617717 2.185801 2.812285 1.106645 4.252937 2.184253 5.244194 2.764918 2.539309 3.100330 3.139010 2.583154 0.000000 7.101882 3.620373 2.185759 2.810620 1.106619 4.253417 2.184395 5.240830 2.766422 3.100260 2.540622 2.583514 3.133048 1.777384 0.000000 3.095231 7.721483 2.807911 2.188405 4.245305 1.106438 5.255843 2.167471 6.601733 2.573198 3.132816 3.103966 2.541010 4.446634 4.791558 0.000000 3.098093 7.720536 2.802588 2.188628 4.243444 1.106470 5.250524 2.167662 6.599007 3.120442 2.569811 2.546385 3.103876 4.789492 4.449945 1.779010 0.000000 8.139243 3.200679 2.800718 4.243704 2.195209 5.254759 1.107605 6.634356 2.106286 3.125482 2.567814 4.437212 4.781200 3.102138 2.541913 5.443891 5.137507 0.000000 8.137468 3.199818 2.799276 4.243666 2.195072 5.252721 1.107615 6.635613 2.106175 2.567749 3.121123 4.781371 4.439389 2.542600 3.102144 5.140880 5.432547 1.778013 0.000000 2.545704 8.765493 4.282837 2.847002 5.312307 2.204625 6.712406 1.101328 7.806562 4.465538 4.808020 3.177022 2.630962 5.213951 5.508118 2.536307 3.105896 7.064195 6.836010 0.000000 2.545322 8.768049 4.281414 2.849949 5.313867 2.204919 6.710765 1.101321 7.807326 4.808454 4.457288 2.629050 3.189314 5.517347 5.212306 3.105809 2.535052 6.829204 7.063673 1.808117 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H12BrN</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="-3.806939"
                                 y3="-0.14078"
                                 z3="-0.001381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="6.634088"
                                 y3="0.46492"
                                 z3="-0.005172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.706693"
                                 y3="-0.441138"
                                 z3="0.001932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.517537"
                                 y3="0.547448"
                                 z3="0.000289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.073329"
                                 y3="0.277481"
                                 z3="-0.000347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.849724"
                                 y3="-0.184509"
                                 z3="-0.001198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.252343"
                                 y3="-0.736273"
                                 z3="0.003778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.008272"
                                 y3="0.814328"
                                 z3="0.005622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.572225"
                                 y3="-0.081326"
                                 z3="-0.000406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.633688"
                                 y3="-1.103194"
                                 z3="-0.885557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.634409"
                                 y3="-1.09906"
                                 z3="0.892563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.587572"
                                 y3="1.20721"
                                 z3="0.889409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.589254"
                                 y3="1.206604"
                                 z3="-0.889097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.157359"
                                 y3="0.928181"
                                 z3="-0.891522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.156701"
                                 y3="0.934985"
                                 z3="0.885848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.925341"
                                 y3="-0.833667"
                                 z3="-0.893993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.922603"
                                 y3="-0.843017"
                                 z3="0.884991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.185767"
                                 y3="-1.389288"
                                 z3="0.895926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.18449"
                                 y3="-1.397701"
                                 z3="-0.882067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.030494"
                                 y3="1.449202"
                                 z3="-0.894025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.031342"
                                 y3="1.436532"
                                 z3="0.914047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 12 Br 1 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">177.98559999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12BrN/c8-6-4-2-1-3-5-7-9/h1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,6,7,8,9,1,2/CRV:7.2,9.1/rA:21BrN1CCCCCCC2HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">9.6176740 0.1923263 0.1899184</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= 3003 NPrTT= 14575 LenC2= 2820 LenP2D= 9872.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 115 RedAO= T EigKep= 1.95D-03 NBF= 115</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21.</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">-341.418382531640</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-341.433063381858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014680850217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-341.538970700955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105907319097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-341.080574546715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.458396154240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-341.544749257579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.464174710865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-341.598981000648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054231743068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-341.599298342299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000317341651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-341.599364733606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066391307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-341.599377021579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012287973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-341.599377188333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000166754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-341.599377197821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-341.599377198247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-341.599377198289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-341.599377198291</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">-341.599377198</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.308352272588e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.532982780832e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.874429743483e+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=23267623.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       59839 IEndB=       59839 NGot=   939524096 MDV=   917216473</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   917216473 LenY=   917202807</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   6670 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    21.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     22 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=111111111111111111111</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= 939523767 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=23260869.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 4.17D-15 1.52D-09 XBig12= 1.56D+02 5.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 1 Test12= 4.17D-15 1.52D-09 XBig12= 1.26D+02 4.70D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 2 Test12= 4.17D-15 1.52D-09 XBig12= 6.24D-01 1.37D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">62 vectors produced by pass 3 Test12= 4.17D-15 1.52D-09 XBig12= 3.43D-04 1.98D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">28 vectors produced by pass 4 Test12= 4.17D-15 1.52D-09 XBig12= 4.20D-08 5.75D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.17D-15 1.52D-09 XBig12= 3.74D-12 3.48D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 4.17D-15 1.52D-09 XBig12= 3.57D-16 2.78D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 286 with 66 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 94.64 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">145.353 14.221 75.286 0.003 0.007 63.294</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">207.014 41.350 127.597 -0.035 -0.013 105.063</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">PT513.799S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-15T23:54:06.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="34">-14.01675 -9.95892 -9.95412 -9.95269 -9.92554 -9.91918 -9.91838 -9.91822 -0.83939 -0.76842 -0.75355 -0.71936 -0.67132 -0.60817 -0.55510 -0.54432 -0.46985 -0.46074 -0.44102 -0.40873 -0.40244 -0.38984 -0.36950 -0.35675 -0.33918 -0.32051 -0.32003 -0.31141 -0.30462 -0.30139 -0.29110 -0.28761 -0.24292 -0.24231</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="81">-0.05789 -0.01651 -0.01212 0.03508 0.03882 0.04166 0.05723 0.06940 0.09476 0.10220 0.11305 0.12034 0.12237 0.14705 0.14894 0.15443 0.16570 0.16853 0.17419 0.17477 0.19803 0.20537 0.21459 0.21726 0.22509 0.24305 0.27221 0.28009 0.28190 0.28434 0.31155 0.31796 0.32040 0.34050 0.35589 0.37836 0.38974 0.40627 0.41888 0.43307 0.43927 0.44355 0.45893 0.45985 0.48107 0.48655 0.49291 0.53110 0.59052 0.62628 0.69852 0.70460 0.81497 0.83014 0.88936 0.92716 0.94120 0.96885 0.97466 0.97966 1.01386 1.05256 1.08920 1.10629 1.11667 1.12799 1.14913 1.20881 1.21188 1.28867 1.33387 1.47065 6.53369 22.42353 22.50089 22.54629 22.58631 22.62535 22.64211 22.65518 31.48046</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="21">Br N C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="21">-0.040751 -0.017474 -0.357356 -0.375402 -0.377921 -0.311737 -0.428782 -0.695476 -0.156416 0.199924 0.199861 0.202101 0.202370 0.222513 0.222458 0.227637 0.227436 0.249150 0.249164 0.279304 0.279396</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="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">Br N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">-0.040751 -0.017474 0.042429 0.029069 0.067050 0.143336 0.069532 -0.136776 -0.156416</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.58040121e-01 -2.81614253e-01 6.87823857e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.45352770e+02 1.42213796e+01 7.52856477e+01 2.57113927e-03 6.99836624e-03 6.32944133e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.2801 0.0005 0.0006 0.0006 5.4423 7.6552 32.4013 53.2159 66.0220</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="57">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="57">31.9782 53.2061 65.8518 86.7754 119.1336 129.9580 143.3897 195.1566 234.1848 375.6817 384.3532 400.5322 542.2383 620.4989 727.2201 741.6574 771.2013 849.0441 920.6364 951.2497 993.3752 1023.9057 1048.1094 1049.9898 1073.3594 1081.9738 1120.6154 1208.5361 1211.6007 1244.0648 1258.6217 1281.0781 1287.6339 1295.0329 1297.6667 1323.3996 1347.2649 1357.2066 1448.2568 1451.8033 1465.1024 1466.4593 1475.8493 1486.1656 2194.1437 2959.7120 2967.0183 2985.3593 2995.9504 2997.5532 3000.3614 3023.3237 3036.2878 3048.4006 3058.8139 3067.2958 3133.3176</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="57">6.2174 6.5560 1.9762 2.8400 8.3310 2.0071 2.2042 6.3210 4.7295 3.5485 4.5715 3.6666 5.3165 5.0044 1.0723 1.0985 1.1852 1.2900 5.4805 1.2829 5.0126 4.0223 1.1270 3.5635 2.3585 3.7748 1.3289 1.1746 1.4729 1.2365 1.2586 1.0827 1.2974 1.0979 1.0909 1.3564 1.4335 1.5742 1.0832 1.1028 1.0778 1.0678 1.0951 1.1002 12.4306 1.0590 1.0590 1.0590 1.0593 1.0590 1.0992 1.1027 1.1020 1.0564 1.1045 1.1047 1.1112</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="57">0.0037 0.0109 0.0050 0.0126 0.0697 0.0200 0.0267 0.1418 0.1528 0.2951 0.3979 0.3466 0.9210 1.1352 0.3341 0.3560 0.4153 0.5479 2.7368 0.6840 2.9143 2.4845 0.7294 2.3147 1.6009 2.6036 0.9832 1.0108 1.2739 1.1275 1.1747 1.0469 1.2674 1.0849 1.0824 1.3996 1.5330 1.7084 1.3386 1.3695 1.3631 1.3529 1.4054 1.4318 35.2592 5.4659 5.4926 5.5610 5.6018 5.6063 5.8303 5.9382 5.9859 5.7838 6.0889 6.1234 6.4277</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="57">6.2913 5.1319 2.7613 0.7318 0.7775 0.1782 0.7480 2.3723 2.7623 0.5189 6.4453 0.9979 2.6300 34.8525 12.9210 2.9956 4.1045 0.4387 1.9955 0.8388 0.9821 6.5362 1.4130 2.9130 0.1608 1.4583 0.0001 6.9604 0.3570 39.1242 1.0349 0.0885 14.6186 0.0462 0.5418 13.2390 2.1306 0.5463 6.1133 4.0166 0.7423 0.7190 0.1784 24.9407 14.9318 2.6616 39.6229 0.4294 11.4101 55.7368 0.1826 15.1722 2.6191 23.6162 9.9480 89.5403 17.7250</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="21">35 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3591">0.00 0.00 0.11 0.00 0.00 0.36 0.00 0.00 -0.26 0.00 0.00 -0.26 0.00 0.00 -0.13 0.00 0.00 -0.20 0.00 0.00 -0.08 0.00 0.00 -0.15 0.00 0.00 0.16 0.05 0.05 -0.30 -0.05 -0.05 -0.30 0.02 0.02 -0.28 -0.02 -0.02 -0.28 0.07 0.04 -0.09 -0.07 -0.04 -0.09 -0.04 -0.01 -0.19 0.04 0.01 -0.19 -0.11 -0.08 -0.15 0.11 0.08 -0.15 -0.09 -0.06 -0.19 0.09 0.06 -0.19 -0.03 0.10 0.00 -0.08 0.34 0.00 0.04 -0.26 0.00 0.02 -0.28 0.00 -0.01 -0.16 0.00 0.00 -0.22 0.00 0.10 -0.03 0.00 0.08 -0.12 0.00 0.01 0.16 0.00 0.07 -0.26 0.00 0.07 -0.26 0.00 0.04 -0.27 -0.01 0.04 -0.28 0.00 -0.07 -0.15 0.00 -0.07 -0.15 0.00 -0.05 -0.21 0.00 -0.05 -0.21 0.00 0.19 -0.04 0.00 0.19 -0.04 0.00 0.15 -0.11 0.00 0.15 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.06 0.00 0.00 0.05 0.00 0.00 0.10 0.00 0.00 0.11 0.00 0.00 -0.16 0.00 0.00 -0.17 0.00 0.00 -0.05 0.02 0.02 0.04 -0.02 -0.03 0.04 0.01 0.04 0.02 -0.01 -0.04 0.02 -0.06 0.16 0.21 0.06 -0.16 0.22 0.06 -0.18 0.23 -0.06 0.18 0.23 0.03 -0.20 -0.31 -0.03 0.20 -0.31 0.03 -0.22 -0.32 -0.03 0.22 -0.32 0.00 0.00 -0.03 0.00 0.00 0.15 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.23 0.00 0.00 0.22 0.00 0.00 -0.12 0.00 0.00 0.14 0.00 0.00 0.01 -0.10 -0.15 0.15 0.10 0.15 0.15 0.08 0.14 -0.11 -0.08 -0.13 -0.11 -0.07 -0.17 -0.36 0.07 0.17 -0.36 -0.06 -0.13 0.32 0.06 0.13 0.32 -0.08 0.02 -0.11 0.08 -0.02 -0.11 0.07 0.00 0.13 -0.08 0.00 0.13 0.15 -0.04 0.00 -0.36 0.25 0.00 -0.12 -0.07 0.00 0.02 0.10 0.00 -0.07 -0.20 0.00 -0.02 0.22 0.00 -0.10 -0.23 0.00 -0.01 0.20 0.00 -0.19 -0.07 0.00 -0.21 -0.06 0.00 -0.21 -0.05 0.01 0.10 0.09 0.01 0.10 0.09 0.00 -0.03 -0.21 -0.01 -0.03 -0.20 -0.01 -0.05 0.22 0.00 -0.05 0.21 -0.01 -0.08 -0.22 0.01 -0.07 -0.23 0.00 -0.05 0.20 0.00 -0.05 0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.19 0.00 0.00 -0.14 0.00 0.00 0.07 0.00 0.00 -0.12 0.00 0.00 -0.09 0.00 0.00 0.07 0.00 0.00 -0.03 0.05 -0.23 0.36 -0.05 0.24 0.36 -0.08 0.19 -0.27 0.08 -0.19 -0.27 -0.09 0.02 0.08 0.09 -0.02 0.08 -0.06 0.08 -0.17 0.06 -0.08 -0.18 0.03 -0.12 -0.17 -0.03 0.12 -0.17 -0.04 0.14 0.17 0.04 -0.14 0.16 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.13 0.00 0.00 0.19 0.00 0.00 -0.14 0.00 0.00 -0.13 0.00 0.00 -0.05 0.00 0.00 -0.11 0.00 0.00 -0.02 -0.12 -0.08 0.20 0.12 0.08 0.20 -0.11 -0.18 0.33 0.11 0.18 0.33 -0.08 -0.17 -0.27 0.08 0.17 -0.27 0.12 0.16 -0.26 -0.12 -0.16 -0.26 -0.03 0.05 -0.02 0.03 -0.05 -0.02 -0.04 -0.02 -0.12 0.04 0.02 -0.12 0.15 0.03 0.00 -0.04 -0.17 0.00 -0.09 -0.03 0.00 -0.13 -0.15 0.00 -0.21 0.16 0.00 -0.06 -0.19 0.00 -0.21 0.20 0.00 0.07 -0.08 0.00 -0.17 0.08 0.00 -0.01 -0.04 0.00 -0.01 -0.04 0.00 -0.18 -0.15 0.00 -0.18 -0.14 0.01 -0.28 0.16 -0.01 -0.28 0.16 0.00 -0.09 -0.18 -0.01 -0.10 -0.18 0.00 -0.24 0.20 -0.01 -0.24 0.20 0.00 0.17 -0.07 0.00 0.17 -0.07 -0.01 0.02 -0.03 0.00 0.22 -0.08 0.00 -0.09 -0.21 0.00 -0.02 -0.09 0.00 -0.11 -0.13 0.00 -0.15 0.17 0.00 0.10 0.10 0.00 -0.11 0.23 0.00 0.08 0.18 0.00 -0.11 -0.20 0.00 -0.11 -0.20 0.01 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               <property>
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